From fa217b639f7d8e716a5d17c5550f5bb16ca01b0a Mon Sep 17 00:00:00 2001 From: Jannik Buhr Date: Mon, 6 Nov 2023 13:46:38 +0100 Subject: [PATCH] render docs --- _reference/cmd.qmd | 5 +- _reference/config.qmd | 4 +- _reference/parsing.qmd | 4 - _reference/plugins.qmd | 4 +- _reference/recipe.qmd | 18 +- _reference/runmanager.qmd | 4 +- _reference/tasks.qmd | 19 - _reference/topology.topology.qmd | 14 +- docs/_reference/analysis.html | 204 +++- docs/_reference/cmd.html | 206 +++- docs/_reference/config.html | 208 +++- docs/_reference/constants.html | 204 +++- docs/_reference/coordinates.html | 204 +++- .../dummyreaction.reaction.DummyReaction.html | 202 +++- .../hat_naive.reaction.NaiveHAT.html | 204 +++- .../homolysis.reaction.Homolysis.html | 204 +++- docs/_reference/index.html | 208 +++- docs/_reference/kmc.html | 204 +++- docs/_reference/parsing.TopologyDict.html | 204 +++- docs/_reference/parsing.html | 207 +++- docs/_reference/plugins.html | 208 +++- docs/_reference/recipe.html | 222 ++-- docs/_reference/runmanager.html | 208 +++- docs/_reference/schema.html | 200 +++- docs/_reference/tasks.html | 210 ++-- docs/_reference/tools.html | 204 +++- docs/_reference/topology.atomic.html | 204 +++- docs/_reference/topology.ff.html | 204 +++- docs/_reference/topology.topology.html | 218 ++-- docs/_reference/topology.utils.html | 204 +++- docs/_reference/utils.html | 204 +++- docs/guide/explanation/index.html | 209 +++- docs/guide/how_to/contribute.html | 210 +++- docs/guide/how_to/hcp.html | 213 ++-- docs/guide/how_to/index.html | 215 ++-- docs/guide/how_to/options.html | 275 +++-- docs/guide/how_to/plugins.html | 210 +++- docs/guide/how_to/topology.html | 379 ++++--- docs/guide/index.html | 203 +++- docs/guide/tutorials/colbuilder.html | 216 ++-- docs/guide/tutorials/getting-started.html | 216 ++-- docs/guide/tutorials/index.html | 215 ++-- docs/guide/tutorials/write-plugin.html | 225 ++-- docs/index.html | 200 +++- docs/search.json | 973 ++++++++++++------ .../bootstrap/bootstrap-dark.min.css | 10 +- docs/site_libs/bootstrap/bootstrap-icons.css | 101 +- docs/site_libs/bootstrap/bootstrap-icons.woff | Bin 164360 -> 176200 bytes docs/site_libs/bootstrap/bootstrap.min.css | 10 +- docs/site_libs/bootstrap/bootstrap.min.js | 6 +- docs/site_libs/quarto-html/quarto.js | 13 - docs/site_libs/quarto-search/quarto-search.js | 109 +- docs/sitemap.xml | 136 +-- 53 files changed, 6581 insertions(+), 2580 deletions(-) diff --git a/_reference/cmd.qmd b/_reference/cmd.qmd index 843075e7..c8cd8b16 100644 --- a/_reference/cmd.qmd +++ b/_reference/cmd.qmd @@ -34,7 +34,8 @@ Run KIMMDY from the command line. The configuration is gathered from the input file, which is `kimmdy.yml` by default. -See [](`~kimmdy.cmd.get_cmdline_args`) or `kimmdy --help` for the descriptions of the arguments. +See [](`~kimmdy.cmd.get_cmdline_args`) or `kimmdy --help` +for the descriptions of the arguments. ### get_cmdline_args { #kimmdy.cmd.get_cmdline_args } @@ -50,7 +51,7 @@ Parse command line arguments. ### kimmdy_run { #kimmdy.cmd.kimmdy_run } -`cmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False)` +`cmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False, callgraph=False)` Run KIMMDY from python. diff --git a/_reference/config.qmd b/_reference/config.qmd index 43a7131b..aad49756 100644 --- a/_reference/config.qmd +++ b/_reference/config.qmd @@ -37,13 +37,13 @@ and computationally expensive operations. ##### attr { #kimmdy.config.Config.attr } -`config.Config.attr(attribute)` +`config.Config.attr(self, attribute)` Get the value of a specific attribute. Alias for self.__getattribute__ ##### get_attributes { #kimmdy.config.Config.get_attributes } -`config.Config.get_attributes()` +`config.Config.get_attributes(self)` Get a list of all attributes without hidden ones (_<...>). \ No newline at end of file diff --git a/_reference/parsing.qmd b/_reference/parsing.qmd index 58717729..0c98a94f 100644 --- a/_reference/parsing.qmd +++ b/_reference/parsing.qmd @@ -224,10 +224,6 @@ raw_top = `parsing.resolve_includes(path, gmx_builtin_ffs=None)` -Resolve #include statements in a (top/itp) file. - - - #### Arguments path : diff --git a/_reference/plugins.qmd b/_reference/plugins.qmd index 779864b4..37d743da 100644 --- a/_reference/plugins.qmd +++ b/_reference/plugins.qmd @@ -27,7 +27,7 @@ reconstruct base force field state ##### parameterize_topology { #kimmdy.plugins.BasicParameterizer.parameterize_topology } -`plugins.BasicParameterizer.parameterize_topology(current_topology)` +`plugins.BasicParameterizer.parameterize_topology(self, current_topology)` Do nothing, all necessary actions should already have happened in bind_bond and break_bond of Topology @@ -53,7 +53,7 @@ Reaction base class ##### get_recipe_collection { #kimmdy.plugins.ReactionPlugin.get_recipe_collection } -`plugins.ReactionPlugin.get_recipe_collection(files)` +`plugins.ReactionPlugin.get_recipe_collection(self, files)` Get a RecipeCollection as a result of the reaction. diff --git a/_reference/recipe.qmd b/_reference/recipe.qmd index 3225123f..75191dd1 100644 --- a/_reference/recipe.qmd +++ b/_reference/recipe.qmd @@ -114,7 +114,7 @@ product state from the educt state. ##### calc_averages { #kimmdy.recipe.Recipe.calc_averages } -`recipe.Recipe.calc_averages(window_size)` +`recipe.Recipe.calc_averages(self, window_size)` Calulate average rates over some window size @@ -126,13 +126,13 @@ Calulate average rates over some window size ##### check_consistency { #kimmdy.recipe.Recipe.check_consistency } -`recipe.Recipe.check_consistency()` +`recipe.Recipe.check_consistency(self)` Run consistency checks for correct size of variables ##### combine_with { #kimmdy.recipe.Recipe.combine_with } -`recipe.Recipe.combine_with(other)` +`recipe.Recipe.combine_with(self, other)` Combines this Recipe with another with the same RecipeSteps. @@ -168,13 +168,13 @@ They can originate from multiple reaction plugins, but do not need to. ##### aggregate_reactions { #kimmdy.recipe.RecipeCollection.aggregate_reactions } -`recipe.RecipeCollection.aggregate_reactions()` +`recipe.RecipeCollection.aggregate_reactions(self)` Combines reactions having the same sequence of RecipeSteps. ##### calc_cumprob { #kimmdy.recipe.RecipeCollection.calc_cumprob } -`recipe.RecipeCollection.calc_cumprob()` +`recipe.RecipeCollection.calc_cumprob(self)` Calculate cumulative probability of all contained recipe steps. Sums up to 1 over all recipes. Assumes constant rate for given timespan @@ -182,7 +182,7 @@ and rate zero otherwise. ##### calc_ratesum { #kimmdy.recipe.RecipeCollection.calc_ratesum } -`recipe.RecipeCollection.calc_ratesum()` +`recipe.RecipeCollection.calc_ratesum(self)` Calculate the sum of rates over all timesteps @@ -196,14 +196,14 @@ Calculate the sum of rates over all timesteps ##### from_csv { #kimmdy.recipe.RecipeCollection.from_csv } -`recipe.RecipeCollection.from_csv(path)` +`recipe.RecipeCollection.from_csv(cls, path)` Create a RecipeCollection object from a CSV file Returns the recipe collection and a single recipe that was picked, otherwise None ##### plot { #kimmdy.recipe.RecipeCollection.plot } -`recipe.RecipeCollection.plot(outfile, highlight_r=None, highlight_t=None)` +`recipe.RecipeCollection.plot(self, outfile, highlight_r=None, highlight_t=None)` Plot reaction rates over time @@ -217,7 +217,7 @@ Plot reaction rates over time ##### to_csv { #kimmdy.recipe.RecipeCollection.to_csv } -`recipe.RecipeCollection.to_csv(path, picked_recipe=None)` +`recipe.RecipeCollection.to_csv(self, path, picked_recipe=None)` Write a ReactionResult as defined in the reaction module to a csv file diff --git a/_reference/runmanager.qmd b/_reference/runmanager.qmd index bfe58c5b..dc429bce 100644 --- a/_reference/runmanager.qmd +++ b/_reference/runmanager.qmd @@ -51,7 +51,7 @@ rest of the program and keeps track of global state. ##### get_latest { #kimmdy.runmanager.RunManager.get_latest } -`runmanager.RunManager.get_latest(suffix)` +`runmanager.RunManager.get_latest(self, suffix)` Returns path to latest file of given type. @@ -60,7 +60,7 @@ Errors if file is not found. ##### write_one_checkpoint { #kimmdy.runmanager.RunManager.write_one_checkpoint } -`runmanager.RunManager.write_one_checkpoint()` +`runmanager.RunManager.write_one_checkpoint(self)` Just write the first checkpoint and then exit diff --git a/_reference/tasks.qmd b/_reference/tasks.qmd index 77aa44fb..566636a3 100644 --- a/_reference/tasks.qmd +++ b/_reference/tasks.qmd @@ -23,14 +23,6 @@ Dictionary that gets populated by calling get_missing. `tasks.Task(self, runmng, f, kwargs=None, out=None)` -A task to be performed as as a step in the RunManager. - -A task consists of a function and its keyword arguments. -Calling a taks calls the stored function. -The function must return a TaskFiles object. - - - #### Parameters: runmng @@ -46,17 +38,6 @@ out `tasks.TaskFiles(get_latest, input=field(default_factory=dict), output=field(default_factory=dict), outputdir=Path(), logger=logging.getLogger('kimmdy.basetask'))` -Class for Task input and output files and directories. - -Hosts the input and output file paths belonging to a task. -A function or method that wants to be callable as a Task -has to return a TaskFiles object. -The input defaultdict is populated on the fly using -get_latest of the runmanager to find newest files. -Files which can not be found by get_latest must be added manually. - - - #### Atributes get_latest: diff --git a/_reference/topology.topology.qmd b/_reference/topology.topology.qmd index 29d33e32..39f34eee 100644 --- a/_reference/topology.topology.qmd +++ b/_reference/topology.topology.qmd @@ -40,7 +40,7 @@ One moleculetype in the topology ##### reindex_atomnrs { #kimmdy.topology.topology.MoleculeType.reindex_atomnrs } -`topology.topology.MoleculeType.reindex_atomnrs()` +`topology.topology.MoleculeType.reindex_atomnrs(self)` Reindex atom numbers in topology. @@ -50,7 +50,7 @@ Returns a dict, mapping of old atom number strings to new ones ##### test_for_radicals { #kimmdy.topology.topology.MoleculeType.test_for_radicals } -`topology.topology.MoleculeType.test_for_radicals()` +`topology.topology.MoleculeType.test_for_radicals(self)` Updates radical status per atom and in topology. @@ -89,7 +89,7 @@ Assumptions: ##### bind_bond { #kimmdy.topology.topology.Topology.bind_bond } -`topology.topology.Topology.bind_bond(atompair_addresses)` +`topology.topology.Topology.bind_bond(self, atompair_addresses)` Add a bond in topology. @@ -106,7 +106,7 @@ Furthermore, it modifies to function types in the topology to account for radica ##### break_bond { #kimmdy.topology.topology.Topology.break_bond } -`topology.topology.Topology.break_bond(atompair_addresses)` +`topology.topology.Topology.break_bond(self, atompair_addresses)` Break bonds in topology homolytically. @@ -122,7 +122,7 @@ Atom pairs become radicals. ##### del_atom { #kimmdy.topology.topology.Topology.del_atom } -`topology.topology.Topology.del_atom(atom_nr, parameterize=True)` +`topology.topology.Topology.del_atom(self, atom_nr, parameterize=True)` Deletes atom @@ -144,7 +144,7 @@ parameters if requested. ##### reindex_atomnrs { #kimmdy.topology.topology.Topology.reindex_atomnrs } -`topology.topology.Topology.reindex_atomnrs()` +`topology.topology.Topology.reindex_atomnrs(self)` Reindex atom numbers in topology. @@ -154,7 +154,7 @@ Returns a dict of all moleculetypes to their update maps (old -> new). ##### validate_bond { #kimmdy.topology.topology.Topology.validate_bond } -`topology.topology.Topology.validate_bond(atm1, atm2)` +`topology.topology.Topology.validate_bond(self, atm1, atm2)` Validates bond consistency between both atoms and top Returns True if bond exists, False if not. diff --git a/docs/_reference/analysis.html b/docs/_reference/analysis.html index fd0fdd74..89ebd8bc 100644 --- a/docs/_reference/analysis.html +++ b/docs/_reference/analysis.html @@ -2,7 +2,7 @@ - + @@ -49,12 +49,13 @@ "collapse-after": 3, "panel-placement": "end", "type": "overlay", - "limit": 20, + "limit": 50, "keyboard-shortcut": [ "f", "/", "s" ], + "show-item-context": false, "language": { "search-no-results-text": "No results", "search-matching-documents-text": "matching documents", @@ -90,16 +91,16 @@ @@ -162,8 +163,8 @@
  • - - Tutorials + + How-To @@ -171,28 +172,40 @@
  • - - How-To + + Tutorials @@ -200,32 +213,20 @@ @@ -470,13 +471,14 @@

    On this page

    • -

    Edit this page

    Report an issue

    +
    +

    analysis

    analysis

    @@ -1102,18 +1104,57 @@

    Parameters

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -1123,27 +1164,56 @@

    Parameters

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1221,6 +1291,32 @@

    Parameters

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1282,12 +1378,12 @@

    Parameters

    +
    +

    cmd

    cmd

    @@ -544,7 +546,7 @@

    Returns

    kimmdy_run

    -

    cmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False)

    +

    cmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False, callgraph=False)

    Run KIMMDY from python.

    Also see See get_cmdline_args or kimmdy --help for the descriptions of the arguments.

    @@ -873,18 +875,57 @@

    Parameters

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -894,27 +935,56 @@

    Parameters

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -992,6 +1062,32 @@

    Parameters

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1053,12 +1149,12 @@

    Parameters

    +
    +

    config

    config

    @@ -537,12 +539,12 @@

    Methods

    attr
    -

    config.Config.attr(attribute)

    +

    config.Config.attr(self, attribute)

    Get the value of a specific attribute. Alias for self.__getattribute__

    get_attributes
    -

    config.Config.get_attributes()

    +

    config.Config.get_attributes(self)

    Get a list of all attributes without hidden ones (_<…>).

    @@ -815,18 +817,57 @@
    get_at } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -836,27 +877,56 @@
    get_at instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -934,6 +1004,32 @@
    get_at }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -995,12 +1091,12 @@
    get_at +
    +

    constants

    constants

    @@ -733,18 +735,57 @@

    Attributes

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -754,27 +795,56 @@

    Attributes

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -852,6 +922,32 @@

    Attributes

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -913,12 +1009,12 @@

    Attributes

    +
    +

    coordinates

    coordinates

    @@ -838,18 +840,57 @@

    place_atom { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -859,27 +900,56 @@

    place_atom res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -957,6 +1027,32 @@

    place_atom { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1018,12 +1114,12 @@

    place_atom +
    +

    dummyreaction.reaction.DummyReaction

    reaction.DummyReaction()

    @@ -708,18 +710,57 @@

    dummyreaction.reaction.DummyReaction

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -729,27 +770,56 @@

    dummyreaction.reaction.DummyReaction

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -827,6 +897,32 @@

    dummyreaction.reaction.DummyReaction

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -888,7 +984,7 @@

    dummyreaction.reaction.DummyReaction

    +
    +

    hat_naive.reaction.NaiveHAT

    reaction.NaiveHAT()

    @@ -709,18 +711,57 @@

    hat_naive.reaction.NaiveHAT

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -730,27 +771,56 @@

    hat_naive.reaction.NaiveHAT

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -828,6 +898,32 @@

    hat_naive.reaction.NaiveHAT

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -889,12 +985,12 @@

    hat_naive.reaction.NaiveHAT

    +
    +

    homolysis.reaction.Homolysis

    reaction.Homolysis()

    @@ -709,18 +711,57 @@

    homolysis.reaction.Homolysis

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -730,27 +771,56 @@

    homolysis.reaction.Homolysis

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -828,6 +898,32 @@

    homolysis.reaction.Homolysis

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -889,12 +985,12 @@

    homolysis.reaction.Homolysis

    +
    +

    Reference

    @@ -837,18 +839,57 @@

    Reaction Plugins

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -858,27 +899,56 @@

    Reaction Plugins

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -956,6 +1026,32 @@

    Reaction Plugins

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1017,12 +1113,12 @@

    Reaction Plugins

    +
    +

    kmc

    kmc

    @@ -1010,18 +1012,57 @@

    Parameters

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -1031,27 +1072,56 @@

    Parameters

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1129,6 +1199,32 @@

    Parameters

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1190,12 +1286,12 @@

    Parameters

    +
    +

    parsing.TopologyDict

    parsing.TopologyDict

    @@ -709,18 +711,57 @@

    parsing.TopologyDict

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -730,27 +771,56 @@

    parsing.TopologyDict

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -828,6 +898,32 @@

    parsing.TopologyDict

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -889,12 +985,12 @@

    parsing.TopologyDict

    +
    +

    parsing

    parsing

    @@ -868,7 +870,6 @@

    Examples

    resolve_includes

    parsing.resolve_includes(path, gmx_builtin_ffs=None)

    -

    Resolve #include statements in a (top/itp) file.

    Arguments

    path : Filepath to read.

    @@ -1232,18 +1233,57 @@

    Parameters

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -1253,27 +1293,56 @@

    Parameters

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1351,6 +1420,32 @@

    Parameters

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1412,12 +1507,12 @@

    Parameters

    +
    +

    plugins

    plugins

    @@ -505,7 +507,7 @@

    Methods

    parameterize_topology
    -

    plugins.BasicParameterizer.parameterize_topology(current_topology)

    +

    plugins.BasicParameterizer.parameterize_topology(self, current_topology)

    Do nothing, all necessary actions should already have happened in bind_bond and break_bond of Topology

    @@ -559,7 +561,7 @@

    Methods

    get_recipe_collection
    -

    plugins.ReactionPlugin.get_recipe_collection(files)

    +

    plugins.ReactionPlugin.get_recipe_collection(self, files)

    Get a RecipeCollection as a result of the reaction.

    This is run as a Task in the RunManager. How the RecipeCollection is built is up to the reaction. It has access to the current state of the system via the runmanager self.runmng and the files.

    @@ -854,18 +856,57 @@
    Parameters
    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -875,27 +916,56 @@
    Parameters
    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -973,6 +1043,32 @@
    Parameters
    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1034,12 +1130,12 @@
    Parameters
    +
    +

    recipe

    recipe

    @@ -789,7 +791,7 @@

    Methods

    calc_averages
    -

    recipe.Recipe.calc_averages(window_size)

    +

    recipe.Recipe.calc_averages(self, window_size)

    Calulate average rates over some window size

    Parameters
    @@ -815,12 +817,12 @@
    Parameters
    check_consistency
    -

    recipe.Recipe.check_consistency()

    +

    recipe.Recipe.check_consistency(self)

    Run consistency checks for correct size of variables

    combine_with
    -

    recipe.Recipe.combine_with(other)

    +

    recipe.Recipe.combine_with(self, other)

    Combines this Recipe with another with the same RecipeSteps.

    Parameters
    @@ -909,17 +911,17 @@

    Methods

    aggregate_reactions
    -

    recipe.RecipeCollection.aggregate_reactions()

    +

    recipe.RecipeCollection.aggregate_reactions(self)

    Combines reactions having the same sequence of RecipeSteps.

    calc_cumprob
    -

    recipe.RecipeCollection.calc_cumprob()

    +

    recipe.RecipeCollection.calc_cumprob(self)

    Calculate cumulative probability of all contained recipe steps. Sums up to 1 over all recipes. Assumes constant rate for given timespan and rate zero otherwise.

    calc_ratesum
    -

    recipe.RecipeCollection.calc_ratesum()

    +

    recipe.RecipeCollection.calc_ratesum(self)

    Calculate the sum of rates over all timesteps

    Returns
    @@ -953,12 +955,12 @@
    Returns
    from_csv
    -

    recipe.RecipeCollection.from_csv(path)

    +

    recipe.RecipeCollection.from_csv(cls, path)

    Create a RecipeCollection object from a CSV file Returns the recipe collection and a single recipe that was picked, otherwise None

    plot
    -

    recipe.RecipeCollection.plot(outfile, highlight_r=None, highlight_t=None)

    +

    recipe.RecipeCollection.plot(self, outfile, highlight_r=None, highlight_t=None)

    Plot reaction rates over time

    Parameters
    @@ -996,7 +998,7 @@
    Parameters
    to_csv
    -

    recipe.RecipeCollection.to_csv(path, picked_recipe=None)

    +

    recipe.RecipeCollection.to_csv(self, path, picked_recipe=None)

    Write a ReactionResult as defined in the reaction module to a csv file

    @@ -1280,18 +1282,57 @@

    Relax

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -1301,27 +1342,56 @@

    Relax

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1399,6 +1469,32 @@

    Relax

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1460,12 +1556,12 @@

    Relax

    +
    +

    runmanager

    runmanager

    @@ -593,13 +595,13 @@

    Methods

    get_latest
    -

    runmanager.RunManager.get_latest(suffix)

    +

    runmanager.RunManager.get_latest(self, suffix)

    Returns path to latest file of given type.

    For .dat files (in general ambiguous extensions) use full file name. Errors if file is not found.

    write_one_checkpoint
    -

    runmanager.RunManager.write_one_checkpoint()

    +

    runmanager.RunManager.write_one_checkpoint(self)

    Just write the first checkpoint and then exit

    Used to generate a starting point for jobscripts on hpc clusters that can easily self-submit after a timelimit was exceeded.

    @@ -900,18 +902,57 @@

    get_e } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -921,27 +962,56 @@

    get_e instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1019,6 +1089,32 @@

    get_e }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1080,12 +1176,12 @@

    get_e +
    +

    schema

    schema

    @@ -893,18 +895,57 @@

    prune

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -914,27 +955,56 @@

    prune

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1012,6 +1082,32 @@

    prune

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { diff --git a/docs/_reference/tasks.html b/docs/_reference/tasks.html index e756c19c..be5f45a3 100644 --- a/docs/_reference/tasks.html +++ b/docs/_reference/tasks.html @@ -2,7 +2,7 @@ - + @@ -22,7 +22,7 @@ } /* CSS for syntax highlighting */ pre > code.sourceCode { white-space: pre; position: relative; } -pre > code.sourceCode > span { display: inline-block; line-height: 1.25; } +pre > code.sourceCode > span { line-height: 1.25; } pre > code.sourceCode > span:empty { height: 1.2em; } .sourceCode { overflow: visible; } code.sourceCode > span { color: inherit; text-decoration: inherit; } @@ -83,12 +83,13 @@ "collapse-after": 3, "panel-placement": "end", "type": "overlay", - "limit": 20, + "limit": 50, "keyboard-shortcut": [ "f", "/", "s" ], + "show-item-context": false, "language": { "search-no-results-text": "No results", "search-matching-documents-text": "matching documents", @@ -124,16 +125,16 @@ @@ -196,8 +197,8 @@
  • - - Tutorials + + How-To @@ -205,28 +206,40 @@
  • - - How-To + + Tutorials @@ -234,32 +247,20 @@ @@ -484,13 +485,14 @@

    On this page

    • -

    Edit this page

    Report an issue

    +
    +

    tasks

    tasks

    @@ -527,8 +529,6 @@

    AutoFillDict

    Task

    tasks.Task(self, runmng, f, kwargs=None, out=None)

    -

    A task to be performed as as a step in the RunManager.

    -

    A task consists of a function and its keyword arguments. Calling a taks calls the stored function. The function must return a TaskFiles object.

    Parameters:

    runmng Runmanager instance from which the task is called f Function that will be called when the task is called kwargs kwargs to be passed to f out If not None, an output dir will be created with this name

    @@ -537,8 +537,6 @@

    Parameters:

    TaskFiles

    tasks.TaskFiles(get_latest, input=field(default_factory=dict), output=field(default_factory=dict), outputdir=Path(), logger=logging.getLogger('kimmdy.basetask'))

    -

    Class for Task input and output files and directories.

    -

    Hosts the input and output file paths belonging to a task. A function or method that wants to be callable as a Task has to return a TaskFiles object. The input defaultdict is populated on the fly using get_latest of the runmanager to find newest files. Files which can not be found by get_latest must be added manually.

    Atributes

    get_latest: Runmanager.get_latest function that returns paths to the latest file of given type. input: Input file paths for a Task. Is populated by get_latest or manually. output: Output file paths for a Task. Is populated by runmanager._discover_output_files or manually. outputdir: Output directory for a Task. Typically populated by create_task_directory called by Task. logger: Logger for a Task. Initialized in create_task_directory.

    @@ -846,18 +844,57 @@

    create_ } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -867,27 +904,56 @@

    create_ instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -965,6 +1031,32 @@

    create_ }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1026,12 +1118,12 @@

    create_ +
    +

    tools

    tools

    @@ -921,18 +923,57 @@

    write_top_as } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -942,27 +983,56 @@

    write_top_as instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1040,6 +1110,32 @@

    write_top_as }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1101,12 +1197,12 @@

    write_top_as +
    +

    topology.atomic

    topology.atomic

    @@ -935,18 +937,57 @@

    Residue } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -956,27 +997,56 @@

    Residue instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1054,6 +1124,32 @@

    Residue }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1115,12 +1211,12 @@

    Residue +
    +

    topology.ff

    topology.ff

    @@ -736,18 +738,57 @@

    FF

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -757,27 +798,56 @@

    FF

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -855,6 +925,32 @@

    FF

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -916,12 +1012,12 @@

    FF

    +
    +

    topology.topology

    topology.topology

    @@ -572,13 +574,13 @@

    Methods

    reindex_atomnrs
    -

    topology.topology.MoleculeType.reindex_atomnrs()

    +

    topology.topology.MoleculeType.reindex_atomnrs(self)

    Reindex atom numbers in topology.

    Starts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict, mapping of old atom number strings to new ones

    test_for_radicals
    -

    topology.topology.MoleculeType.test_for_radicals()

    +

    topology.topology.MoleculeType.test_for_radicals(self)

    Updates radical status per atom and in topology.

    Iterate over all atoms and designate them as radicals if they have fewer bounds than their natural bond order.

    @@ -648,7 +650,7 @@

    Methods

    bind_bond
    -

    topology.topology.Topology.bind_bond(atompair_addresses)

    +

    topology.topology.Topology.bind_bond(self, atompair_addresses)

    Add a bond in topology.

    Modifies the topology dictionary in place. It keeps track of affected terms in the topology via a graph representation of the topology and applies the necessary changes to bonds, angles and dihedrals (proper and improper). Furthermore, it modifies to function types in the topology to account for radicals.

    @@ -675,7 +677,7 @@
    Parameters
    break_bond
    -

    topology.topology.Topology.break_bond(atompair_addresses)

    +

    topology.topology.Topology.break_bond(self, atompair_addresses)

    Break bonds in topology homolytically.

    Removes bond, angles and dihedrals where atompair was involved. Modifies the topology dictionary in place. Atom pairs become radicals.

    @@ -702,7 +704,7 @@
    Parameters
    del_atom
    -

    topology.topology.Topology.del_atom(atom_nr, parameterize=True)

    +

    topology.topology.Topology.del_atom(self, atom_nr, parameterize=True)

    Deletes atom

    Deletes atom and all attached bonds. Reindexes the top and updates the parameters if requested.

    @@ -756,13 +758,13 @@
    Returns
    reindex_atomnrs
    -

    topology.topology.Topology.reindex_atomnrs()

    +

    topology.topology.Topology.reindex_atomnrs(self)

    Reindex atom numbers in topology.

    Starts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict of all moleculetypes to their update maps (old -> new).

    validate_bond
    -

    topology.topology.Topology.validate_bond(atm1, atm2)

    +

    topology.topology.Topology.validate_bond(self, atm1, atm2)

    Validates bond consistency between both atoms and top Returns True if bond exists, False if not. Raises RuntimeError if bond is not consistent.

    @@ -1035,18 +1037,57 @@
    { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -1056,27 +1097,56 @@
    res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1154,6 +1224,32 @@
    { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1215,12 +1311,12 @@
    - + cmd
    - + topology.ff
    diff --git a/docs/_reference/topology.utils.html b/docs/_reference/topology.utils.html index e2b891a1..c44378e4 100644 --- a/docs/_reference/topology.utils.html +++ b/docs/_reference/topology.utils.html @@ -2,7 +2,7 @@ - + @@ -49,12 +49,13 @@ "collapse-after": 3, "panel-placement": "end", "type": "overlay", - "limit": 20, + "limit": 50, "keyboard-shortcut": [ "f", "/", "s" ], + "show-item-context": false, "language": { "search-no-results-text": "No results", "search-matching-documents-text": "matching documents", @@ -90,16 +91,16 @@ @@ -162,8 +163,8 @@
  • - - Tutorials + + How-To @@ -171,28 +172,40 @@
  • - - How-To + + Tutorials @@ -200,32 +213,20 @@ @@ -443,13 +444,14 @@

    On this page

    • -

    Edit this page

    Report an issue

    +
    +

    topology.utils

    topology.utils

    @@ -801,18 +803,57 @@

    set_ } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -822,27 +863,56 @@

    set_ instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -920,6 +990,32 @@

    set_ }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -981,12 +1077,12 @@

    set_ +
    +

    utils

    utils

    @@ -1034,18 +1036,57 @@

    Parameters

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -1055,27 +1096,56 @@

    Parameters

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -1153,6 +1223,32 @@

    Parameters

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -1214,12 +1310,12 @@

    Parameters

    +
    +

    Contribute

    KIMMDY uses conventional commits and semantic versioning, automated via release please.

    @@ -772,18 +774,57 @@

    Local testing

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -793,27 +834,56 @@

    Local testing

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -891,6 +961,32 @@

    Local testing

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -952,12 +1048,12 @@

    Local testing

    +
    @@ -486,8 +487,10 @@

    High Performance Computing

    + +

    Setup

    You need an installation of python (>= 3.10) and (possibly PLUMED patched) GROMACS in your HPC environment.

    @@ -769,18 +772,57 @@

    Setup

    } const xrefs = window.document.querySelectorAll('a.quarto-xref'); const processXRef = (id, note) => { - if (id.startsWith('sec-')) { + // Strip column container classes + const stripColumnClz = (el) => { + el.classList.remove("page-full", "page-columns"); + if (el.children) { + for (const child of el.children) { + stripColumnClz(child); + } + } + } + stripColumnClz(note) + const typesetMath = (el) => { + if (window.MathJax) { + // MathJax Typeset + window.MathJax.typeset([el]); + } else if (window.katex) { + // KaTeX Render + var mathElements = el.getElementsByClassName("math"); + var macros = []; + for (var i = 0; i < mathElements.length; i++) { + var texText = mathElements[i].firstChild; + if (mathElements[i].tagName == "SPAN") { + window.katex.render(texText.data, mathElements[i], { + displayMode: mathElements[i].classList.contains('display'), + throwOnError: false, + macros: macros, + fleqn: false + }); + } + } + } + } + if (id === null || id.startsWith('sec-')) { // Special case sections, only their first couple elements const container = document.createElement("div"); if (note.children && note.children.length > 2) { for (let i = 0; i < 2; i++) { container.appendChild(note.children[i].cloneNode(true)); } + typesetMath(container); return container.innerHTML } else { + typesetMath(note); return note.innerHTML; } } else { + // Remove any anchor links if they are present + const anchorLink = note.querySelector('a.anchorjs-link'); + if (anchorLink) { + anchorLink.remove(); + } + typesetMath(note); return note.innerHTML; } } @@ -790,27 +832,56 @@

    Setup

    instance.disable(); let url = xref.getAttribute('href'); let hash = undefined; - try { hash = new URL(url).hash; } catch {} - const id = hash.replace(/^#\/?/, ""); - const note = window.document.getElementById(id); - if (note !== null) { - try { - const html = processXRef(id, note); - instance.setContent(html); - } finally { - instance.enable(); - instance.show(); + if (url.startsWith('#')) { + hash = url; + } else { + try { hash = new URL(url).hash; } catch {} + } + if (hash) { + const id = hash.replace(/^#\/?/, ""); + const note = window.document.getElementById(id); + if (note !== null) { + try { + const html = processXRef(id, note.cloneNode(true)); + instance.setContent(html); + } finally { + instance.enable(); + instance.show(); + } + } else { + // See if we can fetch this + fetch(url.split('#')[0]) + .then(res => res.text()) + .then(html => { + const parser = new DOMParser(); + const htmlDoc = parser.parseFromString(html, "text/html"); + const note = htmlDoc.getElementById(id); + if (note !== null) { + const html = processXRef(id, note); + instance.setContent(html); + } + }).finally(() => { + instance.enable(); + instance.show(); + }); } } else { - // See if we can fetch this - fetch(url.split('#')[0]) + // See if we can fetch a full url (with no hash to target) + // This is a special case and we should probably do some content thinning / targeting + fetch(url) .then(res => res.text()) .then(html => { const parser = new DOMParser(); const htmlDoc = parser.parseFromString(html, "text/html"); - const note = htmlDoc.getElementById(id); + const note = htmlDoc.querySelector('main.content'); if (note !== null) { - const html = processXRef(id, note); + // This should only happen for chapter cross references + // (since there is no id in the URL) + // remove the first header + if (note.children.length > 0 && note.children[0].tagName === "HEADER") { + note.children[0].remove(); + } + const html = processXRef(null, note); instance.setContent(html); } }).finally(() => { @@ -888,6 +959,32 @@

    Setup

    }); selectedAnnoteEl = undefined; }; + // Handle positioning of the toggle + window.addEventListener( + "resize", + throttle(() => { + elRect = undefined; + if (selectedAnnoteEl) { + selectCodeLines(selectedAnnoteEl); + } + }, 10) + ); + function throttle(fn, ms) { + let throttle = false; + let timer; + return (...args) => { + if(!throttle) { // first call gets through + fn.apply(this, args); + throttle = true; + } else { // all the others get throttled + if(timer) clearTimeout(timer); // cancel #2 + timer = setTimeout(() => { + fn.apply(this, args); + timer = throttle = false; + }, ms); + } + }; + } // Attach click handler to the DT const annoteDls = window.document.querySelectorAll('dt[data-target-cell]'); for (const annoteDlNode of annoteDls) { @@ -949,12 +1046,12 @@

    Setup

    @@ -491,8 +492,10 @@

    KIMMDY Options

    + +

    Autocompletion

    KIMMDY comes with autocompletion for the kimmdy.yml file. You can add the schema to the configuration of the yaml-language-server in your editor (e.g. VS Code via the YAML extension or Neovim via lspconfig). To associate kimmdy.yml files with KIMMDY, add the following to your

    @@ -502,7 +505,7 @@

    VS Code settings

    settings.json
    -
    "yaml.schemas": {
+
    "yaml.schemas": {
     "https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json": "kimmdy.yml",
 }
    @@ -513,7 +516,7 @@

    Neovim settings

    init.lua
    -
    require("lspconfig").yamlls.setup({
+
    require("lspconfig").yamlls.setup({
   on_attach = on_attach,
   capabilities = capabilities,
   flags = lsp_flags,
@@ -531,9 +534,13 @@ 
    Neovim settings
    
 
    
 
    All Options
    
 
    The following is a list of the options that can be set in the kimmdy.yml file. It includes reactions currently available in KIMMDY as plugins. Nested options are separated by a .. * denotes an arbitrary name for a section. The key for a section is bold.
    
-
    
+
    
+
    
+
    
+Table 1: KIMMDY options
+
    
+
    
 
-@@ -559,68 +566,68 @@ 
    All Options
    
+
+
+
+
+
+
+
-
+
-
+
-
+
-
+
-
+
-
+
-
+
-
+
-
-
-
-
-
-
-
@@ -637,14 +644,14 @@ 
    All Options
    
-
+
-
+
@@ -672,14 +679,14 @@ 
    All Options
    
-
+
-
+
@@ -714,14 +721,14 @@ 
    All Options
    
-
+
-
+
@@ -749,14 +756,14 @@ 
    All Options
    
-
+
-
+
@@ -764,6 +771,8 @@ 
    All Options
    Table 1: KIMMDY options
 
 
 

 
    
 
    
 
    write_checkpointWrite checkpoints to continue a KIMMDY run from. Default TrueboolTrue
    
 cwdWorking directoryWorking directory. Default is current working directory
 Path
 
 
 
    
 name
 Used for output folder if out is not specified
 str
 kimmdy
 
 
    
 out
 Output folder
 Path
 
 
 
    
 log
 Settings for logging
 
 
 
 
    
 max_tasks
 Maximum number of tasks to run. This is useful when a task in the sequence can dymanically add more tasks. 0 means no limit.
 int
 0
 
 
    
 max_hours
 Stop KIMMDY after max_hours hours. Set this lower than the limit of your HPC cluster for use with a re-submit jobscript. 0 Means no limit.
 int
 0
 
 
    
 kmc
 KMC algorithm overwrite. Should be set by the reactions, but can be changed here.
 str
 
 
 
    
 tau_scale
 Scaling parameter for tau in the extrande kmc algorithm.
 float
 1.0
 
 
    runReplica numberint1
    
 
    
 top
 Topology file
 
    
 
    
 ndxIndex fileGromaxs index file
 Path
 index.ndx
 
 
    
 
    
 gromacs_aliasGromacs aliasGromacs alias. e.g. gmx or mpirun gmx_mpi
 str
 gmx
 
 
    
 
    
 tpr.tpr file of a finished simulation for starting with reaction.tpr file of a finished simulation for starting directly with a reaction
 Path
 
 
 
    
 
    
 trr.trr file of a finished simulation for starting with reaction.trr file of a finished simulation for starting directly with a reaction
 Path
 
 
 
    
 
    
 changer.coordinates.mdWhich MD instance from the ‘mds’ section is used for relaxation MDsMD step from the ‘mds’ section that is used for relaxation MDs
 str
 
 
 
    
 
    
 changer.coordinates.slow_growthWhether the chosen MD instance is a slow growth/free-energy simulationWhether the chosen MD step is a slow growth/free-energy simulation
 bool
 False
 
 
    
 
    
 plot_ratesPlot the reaction ratesPlot the reaction rates during the reactions step
 bool
 True
 
 
    
 
    
 save_recipesSave recipes as csv during decide_reactionSave recipes as csv during the reactions step
 bool
 True
 
 
    
 
    
 
    
+
    
+
    
 
    
 
    
 
    Example kimmdy.yml Files
    
@@ -771,7 +780,7 @@ 
    Example kim
 
    
 
    kimmdy.yml
    
 
    
-
    dryrun: false
+
    dryrun: false
 max_tasks: 100
 name: 'hat_tf_000'
 gromacs_alias: 'gmx'
@@ -1066,18 +1075,57 @@ 
    Example kim
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -1087,27 +1135,56 @@ 
    Example kim
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -1185,6 +1262,32 @@ 
    Example kim
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -1246,12 +1349,12 @@ 
    Example kim
 
 
    
 
           
  • 
-      
     
-            
- Tutorials
-           
-      
    
-      
-  
    • 
-          
  • 
       
     
             
  How-To
-          
+          
             
            
       
    
-      
    • 
 
 
    
 
 
 
+
 
    
 
    Write Reaction Plugins
    
 
    TODO
    
@@ -708,18 +710,57 @@ 
    Write Reaction Plugins
    
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -729,27 +770,56 @@ 
    Write Reaction Plugins
    
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -827,6 +897,32 @@ 
    Write Reaction Plugins
    
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -888,12 +984,12 @@ 
    Write Reaction Plugins
    
 
 
    
 
           
  • 
-      
     
-            
- Tutorials
-           
-      
    
-      
-  
    • 
-          
  • 
       
     
             
  How-To
-          
+          
             
            
       
    
-
    • @@ -485,17 +486,19 @@

    Visualize Topologies

    + +

    Hexala

    -
    +
    from kimmdy.parsing import read_top
 from kimmdy.topology.topology import Topology
 from pathlib import Path
 from kimmdy.tools import write_top_as_dot
    -
    +
    ala_top = read_top(Path('../../tests/test_files/test_topology/urea.top'), use_gmx_dir=False)
 top = Topology(ala_top)
 
@@ -504,77 +507,103 @@ 
    Hexala
    
 
    
 
    
 
    
-
    
+
    
+
    
 
    
 
 
-
-G
-
-  
-
-1 C
-
- 1 C   
-
-2 O
-
- 2 O   
-
-1 C–2 O
-
-   
-
-3 N
-
- 3 N   
-
-1 C–3 N
-
-   
-
-6 N
-
- 6 N   
-
-1 C–6 N
-
-   
-
-4 H
-
- 4 H   
-
-3 N–4 H
-
-   
-
-5 H
-
- 5 H   
-
-3 N–5 H
-
-   
-
-7 H
-
- 7 H   
-
-6 N–7 H
-
-   
-
-8 H
-
- 8 H   
-
-6 N–8 H
-
-  
+G
+
+
+
+1 C
+
+1 C
+
+
+
+2 O
+
+2 O
+
+
+
+1 C--2 O
+
+
+
+
+3 N
+
+3 N
+
+
+
+1 C--3 N
+
+
+
+
+6 N
+
+6 N
+
+
+
+1 C--6 N
+
+
+
+
+4 H
+
+4 H
+
+
+
+3 N--4 H
+
+
+
+
+5 H
+
+5 H
+
+
+
+3 N--5 H
+
+
+
+
+7 H
+
+7 H
+
+
+
+6 N--7 H
+
+
+
+
+8 H
+
+8 H
+
+
+
+6 N--8 H
+
+
+
 
 
    
-
    Figure 1: A diagram of the ala topology
    
+
    
+
    
+Figure 1: A diagram of the ala topology
+
    
 
    
 
    
 
    
@@ -846,18 +875,57 @@ 
    Hexala
    
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -867,27 +935,56 @@ 
    Hexala
    
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -965,6 +1062,32 @@ 
    Hexala
    
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -1026,13 +1149,13 @@ 
    Hexala
    
 
 
diff --git a/docs/guide/index.html b/docs/guide/index.html
index afe11f37..5084d49f 100644
--- a/docs/guide/index.html
+++ b/docs/guide/index.html
@@ -2,7 +2,7 @@
 
 
 
-
+
 
 
 
@@ -48,12 +48,13 @@
   "collapse-after": 3,
   "panel-placement": "end",
   "type": "overlay",
-  "limit": 20,
+  "limit": 50,
   "keyboard-shortcut": [
     "f",
     "/",
     "s"
   ],
+  "show-item-context": false,
   "language": {
     "search-no-results-text": "No results",
     "search-matching-documents-text": "matching documents",
@@ -89,16 +90,16 @@
            
@@ -161,8 +162,8 @@
 
           
  • 
       
     
-            
- Tutorials
+            
+ How-To
            
@@ -170,28 +171,40 @@
       
   
    • 
           
  • 
       
     
-            
- How-To
+            
+ Tutorials
            
@@ -199,32 +212,20 @@
       
@@ -444,8 +445,10 @@ 
    Guide
    
   
    
   
 
+
 
 
+
 
    Welcome to the KIMMDY documentation. Here you will find all the information you need to get started with KIMMDY.
    
 
 
@@ -713,18 +716,57 @@ 
    Guide
    
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -734,27 +776,56 @@ 
    Guide
    
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -832,6 +903,32 @@ 
    Guide
    
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -895,7 +992,7 @@ 
    Guide
    
   
    
   
    
   
    
-      
+      
         Explanations 
       
   
    
@@ -905,4 +1002,4 @@ 
    Guide
    
 
 
 
-
\ No newline at end of file
+
\ No newline at end of file
diff --git a/docs/guide/tutorials/colbuilder.html b/docs/guide/tutorials/colbuilder.html
index 7ed6fea0..86670c0d 100644
--- a/docs/guide/tutorials/colbuilder.html
+++ b/docs/guide/tutorials/colbuilder.html
@@ -2,7 +2,7 @@
 
 
 
-
+
 
 
 
@@ -22,7 +22,7 @@
 }
 /* CSS for syntax highlighting */
 pre > code.sourceCode { white-space: pre; position: relative; }
-pre > code.sourceCode > span { display: inline-block; line-height: 1.25; }
+pre > code.sourceCode > span { line-height: 1.25; }
 pre > code.sourceCode > span:empty { height: 1.2em; }
 .sourceCode { overflow: visible; }
 code.sourceCode > span { color: inherit; text-decoration: inherit; }
@@ -83,12 +83,13 @@
   "collapse-after": 3,
   "panel-placement": "end",
   "type": "overlay",
-  "limit": 20,
+  "limit": 50,
   "keyboard-shortcut": [
     "f",
     "/",
     "s"
   ],
+  "show-item-context": false,
   "language": {
     "search-no-results-text": "No results",
     "search-matching-documents-text": "matching documents",
@@ -124,16 +125,16 @@
            
@@ -195,43 +196,14 @@
   
    • 
 
           
  • 
-      
     
-            
- Tutorials
-          
-            
-           
-      
    
-      
-  
    • 
-          
  • 
       
     
             
  How-To
-           
       
    
-      
    • 
   
-
    Edit this page
    Report an issue
    
+
    +

    1. Run KIMMDY from Colbuilder fibril

    @@ -567,7 +569,7 @@

    Simulation

    kimmdy.yml
    -
    # yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json
+
    # yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json
 dryrun: false
 name: 'hexalanine_homolysis_000'
 max_tasks: 100
@@ -620,7 +622,7 @@ 
    Simulation
    
 
    
 
    kimmdy.yml
    
 
    
-
    # yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json
+
    # yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json
 
 dryrun: false
 name: 'fibril_000'
@@ -930,18 +932,57 @@ 
    Analysis
    
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -951,27 +992,56 @@ 
    Analysis
    
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -1049,6 +1119,32 @@ 
    Analysis
    
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -1110,12 +1206,12 @@ 
    Analysis
    
 
 
    
 
           
  • 
-      
     
-            
- Tutorials
-          
-            
-           
-      
    
-      
-  
    • 
-          
  • 
       
     
             
  How-To
-           
       
    
-      
    • 
   
-
    Edit this page
    Report an issue
    
+
    
     
    
 
 
    
 
 
 
+
 
    
 
    0. Getting Started
    
 
    Let’s jump right in!
    
@@ -522,7 +524,7 @@ 
    Setup the Simulation<
 
    
 
    kimmdy.yml
    
 
    
-
    dryrun: false
+
    dryrun: false
 max_tasks: 100
 name: 'hat_tf_000'
 gromacs_alias: 'gmx'
@@ -566,7 +568,7 @@ 
    Setup the Simulation<
 
    Our starting structure is a simple ACE/NME-capped Alanine molecule in a box of water.
    
     
    
     
     
@@ -863,18 +865,57 @@ 
    Analyse the Simulat
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -884,27 +925,56 @@ 
    Analyse the Simulat
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -982,6 +1052,32 @@ 
    Analyse the Simulat
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -1043,12 +1139,12 @@ 
    Analyse the Simulat
 
 
    
 
           
  • 
-      
     
-            
- Tutorials
-          
-            
-           
-      
    
-      
-  
    • 
-          
  • 
       
     
             
  How-To
-           
       
    
-      
    • 
   
 
+
 
 
+
 
    Tutorials to help you get familiar with KIMMDY.
    
 
 
@@ -714,18 +717,57 @@ 
    Tutorials
    
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -735,27 +777,56 @@ 
    Tutorials
    
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -833,6 +904,32 @@ 
    Tutorials
    
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -894,12 +991,12 @@ 
    Tutorials
    
 
 
    
 
           
  • 
-      
     
-            
- Tutorials
-          
-            
-           
-      
    
-      
-  
    • 
-          
  • 
       
     
             
  How-To
-           
       
    
-      
-
    Edit this page
    Report an issue
    
+
    • @@ -492,8 +493,10 @@

    2. Writing a Reaction Plugin

    + +

    In this tutorial, you will learn how to create your own reaction plugin in a GitHub repository.

    Creating a GitHub repository

    @@ -505,7 +508,7 @@

    Add

    Main code

    A reaction plugin has to be a derived class from the ReactionPlugin base class. Such a class has the attributes name, runmng and config and the method get_recipe_collection, which takes a TaskFiles object as argument and returns a RecipeCollection.

    The name is a simple string and may be useful for logging. runmng is the central RunManager of a kimmdy run and has plenty of useful attributes for your plugin, especially the system Topology, which can be accessed via self.runmg.top. config contains the reaction plugin configuration as specified in the kimmdy configuration file (typically named kimmdy.yml). A RecipeCollection contains Recipes with predefined RecipeSteps that can be used to define the modification to the system for the reaction. A Recipe also contains the rates of the specified reaction and the timespans during which the corresponding rates are valid. An example plugin can be seen below.

    -
    +
    Plugin main code (reaction.py) 
    from kimmdy.recipe import (
@@ -565,7 +568,7 @@ 
    Main code
    
 
    
 
    Configuration file schema
    
 
    A plugin defines which variables it needs in a schema. The schema can contain default values and types of these variables. For a Kimmdy run, reaction plugin variables are defined in the configuration file (kimmdy.yml). An example schema can be seen below.
    
-
    
+
    
 
    
 Plugin schema (kimmdy-yaml-schema.json)
 
    {
@@ -597,7 +600,7 @@ 
    Configuration fi
 
    
 
    Making a python package
    
 
    It is necessary to make the plugin a python package to interface with Kimmdy. For this, package setup configuration files are necessary, for example setup.py and setup.cfg. In setup.cfg dependencies can be specified, which will be installed alongside the plugin. The interface with kimmdy is specified in the [options.entry_points] section. This section needs to refer to the class we created in the plugin main code and assign it to kimmdy.reaction_plugins, i.e. kimmdy.reaction_plugins = bind = <path>.<to>.<main file>:<ClassName>. Also, the directory containing the source code (typically src) is defined in [options.packages.find]. An example for setup.py and setup.cfg can be found below.
    
-
    
+
    
 
    
 setup.py
 
    from setuptools import setup
@@ -605,7 +608,7 @@ 
    Making a python pa
 setup()
    
 
    
 
    
-
    
+
    
 
    
 setup.cfg
 
    [metadata]
@@ -911,18 +914,57 @@ 
     {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -932,27 +974,56 @@ 
     res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -1030,6 +1101,32 @@ 
     {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
@@ -1091,13 +1188,13 @@ 
    
 
diff --git a/docs/index.html b/docs/index.html
index 280c5012..8edcc05e 100644
--- a/docs/index.html
+++ b/docs/index.html
@@ -2,7 +2,7 @@
 
 
 
-
+
 
 
 
@@ -47,12 +47,13 @@
   "collapse-after": 3,
   "panel-placement": "end",
   "type": "overlay",
-  "limit": 20,
+  "limit": 50,
   "keyboard-shortcut": [
     "f",
     "/",
     "s"
   ],
+  "show-item-context": false,
   "language": {
     "search-no-results-text": "No results",
     "search-matching-documents-text": "matching documents",
@@ -88,16 +89,16 @@
            
@@ -160,8 +161,8 @@
 
           
  • 
       
     
-            
- Tutorials
+            
+ How-To
            
@@ -169,28 +170,40 @@
       
   
    • 
           
  • 
       
     
-            
- How-To
+            
+ Tutorials
            
@@ -198,32 +211,20 @@
       
@@ -429,13 +430,14 @@ 
    On this page
    
   
-
    Edit this page
    Report an issue
    
+
    
     
    
 
 
    
 
 
 
+
 
    
 
    KIMMDY
    
 
    Welcome to KIMMDY!
    
@@ -707,18 +709,57 @@ 
    KIMMDY
    
   }
   const xrefs = window.document.querySelectorAll('a.quarto-xref');
   const processXRef = (id, note) => {
-    if (id.startsWith('sec-')) {
+    // Strip column container classes
+    const stripColumnClz = (el) => {
+      el.classList.remove("page-full", "page-columns");
+      if (el.children) {
+        for (const child of el.children) {
+          stripColumnClz(child);
+        }
+      }
+    }
+    stripColumnClz(note)
+    const typesetMath = (el) => {
+      if (window.MathJax) {
+        // MathJax Typeset
+        window.MathJax.typeset([el]);
+      } else if (window.katex) {
+        // KaTeX Render
+        var mathElements = el.getElementsByClassName("math");
+        var macros = [];
+        for (var i = 0; i < mathElements.length; i++) {
+          var texText = mathElements[i].firstChild;
+          if (mathElements[i].tagName == "SPAN") {
+            window.katex.render(texText.data, mathElements[i], {
+              displayMode: mathElements[i].classList.contains('display'),
+              throwOnError: false,
+              macros: macros,
+              fleqn: false
+            });
+          }
+        }
+      }
+    }
+    if (id === null || id.startsWith('sec-')) {
       // Special case sections, only their first couple elements
       const container = document.createElement("div");
       if (note.children && note.children.length > 2) {
         for (let i = 0; i < 2; i++) {
           container.appendChild(note.children[i].cloneNode(true));
         }
+        typesetMath(container);
         return container.innerHTML
       } else {
+        typesetMath(note);
         return note.innerHTML;
       }
     } else {
+      // Remove any anchor links if they are present
+      const anchorLink = note.querySelector('a.anchorjs-link');
+      if (anchorLink) {
+        anchorLink.remove();
+      }
+      typesetMath(note);
       return note.innerHTML;
     }
   }
@@ -728,27 +769,56 @@ 
    KIMMDY
    
       instance.disable();
       let url = xref.getAttribute('href');
       let hash = undefined; 
-      try { hash = new URL(url).hash; } catch {}
-      const id = hash.replace(/^#\/?/, "");
-      const note = window.document.getElementById(id);
-      if (note !== null) {
-        try {
-          const html = processXRef(id, note);
-          instance.setContent(html);
-        } finally {
-          instance.enable();
-          instance.show();
+      if (url.startsWith('#')) {
+        hash = url;
+      } else {
+        try { hash = new URL(url).hash; } catch {}
+      }
+      if (hash) {
+        const id = hash.replace(/^#\/?/, "");
+        const note = window.document.getElementById(id);
+        if (note !== null) {
+          try {
+            const html = processXRef(id, note.cloneNode(true));
+            instance.setContent(html);
+          } finally {
+            instance.enable();
+            instance.show();
+          }
+        } else {
+          // See if we can fetch this
+          fetch(url.split('#')[0])
+          .then(res => res.text())
+          .then(html => {
+            const parser = new DOMParser();
+            const htmlDoc = parser.parseFromString(html, "text/html");
+            const note = htmlDoc.getElementById(id);
+            if (note !== null) {
+              const html = processXRef(id, note);
+              instance.setContent(html);
+            } 
+          }).finally(() => {
+            instance.enable();
+            instance.show();
+          });
         }
       } else {
-        // See if we can fetch this
-        fetch(url.split('#')[0])
+        // See if we can fetch a full url (with no hash to target)
+        // This is a special case and we should probably do some content thinning / targeting
+        fetch(url)
         .then(res => res.text())
         .then(html => {
           const parser = new DOMParser();
           const htmlDoc = parser.parseFromString(html, "text/html");
-          const note = htmlDoc.getElementById(id);
+          const note = htmlDoc.querySelector('main.content');
           if (note !== null) {
-            const html = processXRef(id, note);
+            // This should only happen for chapter cross references
+            // (since there is no id in the URL)
+            // remove the first header
+            if (note.children.length > 0 && note.children[0].tagName === "HEADER") {
+              note.children[0].remove();
+            }
+            const html = processXRef(null, note);
             instance.setContent(html);
           } 
         }).finally(() => {
@@ -826,6 +896,32 @@ 
    KIMMDY
    
         });
         selectedAnnoteEl = undefined;
       };
+        // Handle positioning of the toggle
+    window.addEventListener(
+      "resize",
+      throttle(() => {
+        elRect = undefined;
+        if (selectedAnnoteEl) {
+          selectCodeLines(selectedAnnoteEl);
+        }
+      }, 10)
+    );
+    function throttle(fn, ms) {
+    let throttle = false;
+    let timer;
+      return (...args) => {
+        if(!throttle) { // first call gets through
+            fn.apply(this, args);
+            throttle = true;
+        } else { // all the others get throttled
+            if(timer) clearTimeout(timer); // cancel #2
+            timer = setTimeout(() => {
+              fn.apply(this, args);
+              timer = throttle = false;
+            }, ms);
+        }
+      };
+    }
       // Attach click handler to the DT
       const annoteDls = window.document.querySelectorAll('dt[data-target-cell]');
       for (const annoteDlNode of annoteDls) {
diff --git a/docs/search.json b/docs/search.json
index 95f209e2..0fede26c 100644
--- a/docs/search.json
+++ b/docs/search.json
@@ -1,339 +1,537 @@
 [
-  {
-    "objectID": "guide/how_to/hcp.html",
-    "href": "guide/how_to/hcp.html",
-    "title": "High Performance Computing",
-    "section": "",
-    "text": "You need an installation of python (>= 3.10) and (possibly PLUMED patched) GROMACS in your HPC environment.\nExample setup:\nsrun -t 1400:00 --mem=16000 -n20 --pty /bin/bash\nml EasyBuild\neb ./assets/Python-3.10.8.eb\nPrepare a bash script _modules.sh that loads the required modules and activates the python environment in which KIMMDY is installed.\nRun\nkimmdy --generate-jobscript\nto generate a file jobscript.sh that can be submitted to the HPC cluster.\nThis commands generates a kimmdy checkpoint and prepares the output folder. KIMMDY can then be started and re-started from the checkpoint via the jobscript, which uses\n# -c = continue, same  as --from-latest-checkpoint\nkimmdy -c"
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-    "title": "High Performance Computing",
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-    "text": "You need an installation of python (>= 3.10) and (possibly PLUMED patched) GROMACS in your HPC environment.\nExample setup:\nsrun -t 1400:00 --mem=16000 -n20 --pty /bin/bash\nml EasyBuild\neb ./assets/Python-3.10.8.eb\nPrepare a bash script _modules.sh that loads the required modules and activates the python environment in which KIMMDY is installed.\nRun\nkimmdy --generate-jobscript\nto generate a file jobscript.sh that can be submitted to the HPC cluster.\nThis commands generates a kimmdy checkpoint and prepares the output folder. KIMMDY can then be started and re-started from the checkpoint via the jobscript, which uses\n# -c = continue, same  as --from-latest-checkpoint\nkimmdy -c"
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-    "text": "How-To Guides\n\n\n\n Back to top"
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-    "title": "KIMMDY Options",
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-    "text": "KIMMDY comes with autocompletion for the kimmdy.yml file. You can add the schema to the configuration of the yaml-language-server in your editor (e.g. VS Code via the YAML extension or Neovim via lspconfig). To associate kimmdy.yml files with KIMMDY, add the following to your\n\n\n\n\nsettings.json\n\n\"yaml.schemas\": {\n    \"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\": \"kimmdy.yml\",\n}\n\n\n\n\n\n\ninit.lua\n\nrequire(\"lspconfig\").yamlls.setup({\n  on_attach = on_attach,\n  capabilities = capabilities,\n  flags = lsp_flags,\n  settings = {\n    yaml = {\n      schemas = {\n        [\"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\"] = \"kimmdy.yml\",\n      },\n    },\n  },\n})"
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-    "title": "KIMMDY Options",
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-    "text": "KIMMDY comes with autocompletion for the kimmdy.yml file. You can add the schema to the configuration of the yaml-language-server in your editor (e.g. VS Code via the YAML extension or Neovim via lspconfig). To associate kimmdy.yml files with KIMMDY, add the following to your\n\n\n\n\nsettings.json\n\n\"yaml.schemas\": {\n    \"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\": \"kimmdy.yml\",\n}\n\n\n\n\n\n\ninit.lua\n\nrequire(\"lspconfig\").yamlls.setup({\n  on_attach = on_attach,\n  capabilities = capabilities,\n  flags = lsp_flags,\n  settings = {\n    yaml = {\n      schemas = {\n        [\"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\"] = \"kimmdy.yml\",\n      },\n    },\n  },\n})"
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-    "title": "KIMMDY Options",
-    "section": "All Options",
-    "text": "All Options\nThe following is a list of the options that can be set in the kimmdy.yml file. It includes reactions currently available in KIMMDY as plugins. Nested options are separated by a .. * denotes an arbitrary name for a section. The key for a section is bold.\n\n\nTable 1: KIMMDY options\n\n\n\n\n\n\n\n\n\nOption\nDescription\nType\nDefault\n\n\n\n\n\ndryrun\nDon’t run the actual simulations, just print the tasks\nbool\nFalse\n\n\n\ncwd\nWorking directory\nPath\n\n\n\n\nname\nUsed for output folder if out is not specified\nstr\nkimmdy\n\n\n\nout\nOutput folder\nPath\n\n\n\n\nlog\nSettings for logging\n\n\n\n\n\nmax_tasks\nMaximum number of tasks to run. This is useful when a task in the sequence can dymanically add more tasks. 0 means no limit.\nint\n0\n\n\n\nmax_hours\nStop KIMMDY after max_hours hours. Set this lower than the limit of your HPC cluster for use with a re-submit jobscript. 0 Means no limit.\nint\n0\n\n\n\nkmc\nKMC algorithm overwrite. Should be set by the reactions, but can be changed here.\nstr\n\n\n\n\ntau_scale\nScaling parameter for tau in the extrande kmc algorithm.\nfloat\n1.0\n\n\n\nrun\nReplica number\nint\n1\n\n\n\ntop\nTopology file\nPath\ntopol.top\n\n\n\ngro\nCoordinate file\nPath\nconf.gro\n\n\n\nndx\nIndex file\nPath\nindex.ndx\n\n\n\ngromacs_alias\nGromacs alias\nstr\ngmx\n\n\n\ngmx_mdrun_flags\nFlags passed to gmx mdrun. Default -maxh 24 -dlb yes\nstr\n-maxh 24 -dlb yes\n\n\n\nff\nForce field directory (looks for .ff in cwd if not set)\nPath\n*.ff\n\n\n\nplumed\n.dat file containing plumed config\nPath\n\n\n\n\ntpr\n.tpr file of a finished simulation for starting with reaction\nPath\n\n\n\n\ntrr\n.trr file of a finished simulation for starting with reaction\nPath\n\n\n\n\nmds\nSettings for MD steps, e.g. mdp files, plumed files, etc.\n\n\n\n\n\nmds.*.mdp\nMDP file for the MD step\nPath\n\n\n\n\nmds.*.use_plumed\nWhether plumed should be used for this run or not\nbool\nFalse\n\n\n\nchanger\nSettings for applying a reaction recipe\n\n\n\n\n\nchanger.coordinates.md\nWhich MD instance from the ‘mds’ section is used for relaxation MDs\nstr\n\n\n\n\nchanger.coordinates.slow_growth\nWhether the chosen MD instance is a slow growth/free-energy simulation\nbool\nFalse\n\n\n\nchanger.topology.parameterization\nParameterization scheme that is used on the topology file after changes to it\nstr\nbasic\n\n\n\nsequence\nList of tasks. Each task can be a string (the name of the task) or an object with the task name and a multiplicity mult: <int>\nSequence\n\n\n\n\nreactions\nSettings for reactions\n\n\n\n\n\nplot_rates\nPlot the reaction rates\nbool\nTrue\n\n\n\nsave_recipes\nSave recipes as csv during decide_reaction\nbool\nTrue"
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-    "href": "guide/how_to/options.html#example-kimmdy.yml-files",
-    "title": "KIMMDY Options",
-    "section": "Example kimmdy.yml Files",
-    "text": "Example kimmdy.yml Files\n\n\nkimmdy.yml\n\ndryrun: false\nmax_tasks: 100\nname: 'hat_tf_000'\ngromacs_alias: 'gmx'\ntop: 'Ala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nmds:\n  equilibrium:\n    mdp: 'md.mdp'\n  relax:\n    mdp: 'md_slow.mdp'\nchanger:\n  coordinates:\n    md: 'relax'      \nreactions:\n  hat_reaction:\n    frequency_factor: 100000000\n    h_cutoff: 3\n    polling_rate: 1\n\nsequence:\n- equilibrium\n- mult: 2\n  tasks:\n  - equilibrium\n  - reactions"
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-    "title": "Guide",
-    "section": "",
-    "text": "Welcome to the KIMMDY documentation. Here you will find all the information you need to get started with KIMMDY.\n\n\n\n Back to top"
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   {
     "objectID": "guide/tutorials/colbuilder.html",
     "href": "guide/tutorials/colbuilder.html",
     "title": "1. Run KIMMDY from Colbuilder fibril",
     "section": "",
-    "text": "Download the desired model and the ff parameters for gromacs from colbuilder\nClean the force field files by moving amber99sb-star-ildnp.ff up to the working directory, adding residuetypes.dat and specbond.dat to the working directory, removing temporary files ._* and deleting the rest of collagen.ff\nConvert the pdb file to .gro format and create a unified topology file\n\n\n\n\n\n\n\nCaution\n\n\n\nDue to some issues in GROMACS, pdb2gmx may take a while (~16 hours). The majority of the time is actually spend on checks that happen just before the final lines are written to the file. It is possible to stop the process early and add the final lines manually.\n\n\ngmx pdb2gmx -f Homo_sapiens_aln_N_HLKNL_12_C_PYD_2_fibril.pdb -o fibril2.gro -ignh -water tip3p -merge all <<<1\n\n\n\nmdp files for the following steps are located in <kimmdy root>/www/colbuilder_files.\ngmx editconf -f fibril.gro -o fibril_x.gro -c -princ  <<<1\n\ngmx editconf -f fibril_x.gro -o fibril_z.gro -rotate 0 270 0 -c\n\ngmx editconf -f fibril_z.gro -o fibril_box.gro -c -box 16.3 17.7 95.0 -bt triclinic\n\ngmx solvate -cp fibril_box.gro -p topol.top -o fibril_solv.gro\n\ntouch ions.mdp\n\ngmx grompp -f ions.mdp -c fibril_solv.gro -p topol.top -o fibril_genion.tpr\n\ngmx genion -s fibril_genion.tpr -p topol.top -o fibril_ion.gro -conc 0.15 -neutral\n\ngmx grompp -f minim.mdp -c fibril_ion.gro -p topol.top -o pep_min.tpr\n\ngmx mdrun -deffnm pep_min -v\n\n\n\n\n\n\nCaution\n\n\n\nHeavy computational load from here on.\n\n\ngmx grompp -f nvt.mdp -c fibril_min.gro -r fibril_min.gro -p topol.top -o nvt.tpr\n\ngmx mdrun -deffnm nvt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\ngmx grompp -f npt.mdp -c nvt.gro -r nvt.gro -p topol.top -o npt.tpr\n\ngmx mdrun -deffnm npt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\n\n\n\n\n\nTip\n\n\n\nThe equilibration process can take up to 4 days. An equilibrated system will be provided in the release assets. \n\n\n\n\n\nFor a KIMMDY run, some additional setup is required. A suitable KIMMDY config file for homolysis can be found in the hexalanine_homolysis example:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\ndryrun: false\nname: 'hexalanine_homolysis_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -nt 8\nff: 'amber99sb-star-ildnp.ff'\ntop: 'hexala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  pull:\n    mdp: 'md.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'md_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - equilibrium\n  - pull  \n  - reactions\n  - equilibrium\n  - pull\n\n\nThe config file mentions three important gromacs file for your system: top, gro, idx. We have the top and gro file from the equilibration and can update the file names in the config file. A basic index file can be generated with\necho 'q' | gmx make_ndx -f npt.gro\nThe next entry in the config file is plumed and references a plumed configuration file (plumed.dat) which we don’t yet have. This file is needed for the homolysis reaction plugin. In the reactions section, other files which are necessary for the homolysis reaction can also be seen: edissoc.dat and ffbonded.itp. The ffbonded.itp file is specific to the force field and can be copied from the force field directory. Edissoc.dat contains a table of bond dissociation energies by atom name and can be taken from the hexalanine_homolysis example if only standard amino acids and the HLKNL and PYD crosslinks are part of the system. For other crosslinks, the bond dissociation energy has to be provided by the user.\nIf the HLKNL and/or PYD are present in the system, their atom names need to be changed to unique names specified in edissoc.dat. A script for renaming HLKNL and PYD crosslink atom names in the gro and top file can be found in the tutorial files.\nFor homolysis, the plumed.dat file should contain instructions to sample distances between bonds. Homolysis can then occur for the bonds mentioned in this file. A script to create a plumed.dat file can be found in the turoail files. We want to sample homolysis in the backbone and in crosslinks. By providing a gromacs index file with all backbone and crosslink atoms, the script generates the necessary plumed.dat file. Such a index file can be generated with\necho 'backbone | r LY2 LY3_L4Y_L5Y_LYX' | gmx make_ndx -n index.ndx -o index.ndx\nNow let’s look at the sequence. It mentions the reactions, which we have taken care of, and the names of different md runs. A good first Kimmdy run would include a first pulling simulation to stretch the fibril followed by a pulling simulation with distance sampling for the subsequent reaction and a final pulling simulation. For both types of pulling simulation the same mdp file can be used from the tutorial files. The pulling simulations also need torque restraints to prevent unphysiological unwinding of the fibrils. The torque restraints are applied to the capping groups of a tripelhelix. For this, additional index groups are needed which can be generated with a script provided in the tutorial files (prepare_enforced_rotation.py). Bond distance sampling can be turned on for a md run by the tag use_plumed. Another md run, in this case called relax, is mentioned under changer.coordinates.md. It is used after the homolysis reaction to interpolate between new and old parameters. An example mdp file is included in the tutorial files.\nFinally, the KIMMDY run name and gmx_mdrun_flags can be adjusted. A final KIMMDY config file could look like this:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\n\ndryrun: false\nname: 'fibril_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\nff: 'amber99sb-star-ildnp.ff'\ntop: 'topol.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  sample:\n    mdp: 'pull_fibril.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'pull_fibril_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - pull\n  - sample  \n  - reactions\n  - pull\n\n\nThe run can be started by typing kimmdy in the command line. The output files are located in fibril_000\n\n\n\nTry the options in kimmdy-analysis to visualize your kimmdy run."
+    "text": "Download the desired model and the ff parameters for gromacs from colbuilder\nClean the force field files by moving amber99sb-star-ildnp.ff up to the working directory, adding residuetypes.dat and specbond.dat to the working directory, removing temporary files ._* and deleting the rest of collagen.ff\nConvert the pdb file to .gro format and create a unified topology file\n\n\n\n\n\n\n\nCaution\n\n\n\nDue to some issues in GROMACS, pdb2gmx may take a while (~16 hours). The majority of the time is actually spend on checks that happen just before the final lines are written to the file. It is possible to stop the process early and add the final lines manually.\n\n\ngmx pdb2gmx -f Homo_sapiens_aln_N_HLKNL_12_C_PYD_2_fibril.pdb -o fibril2.gro -ignh -water tip3p -merge all <<<1\n\n\n\nmdp files for the following steps are located in <kimmdy root>/www/colbuilder_files.\ngmx editconf -f fibril.gro -o fibril_x.gro -c -princ  <<<1\n\ngmx editconf -f fibril_x.gro -o fibril_z.gro -rotate 0 270 0 -c\n\ngmx editconf -f fibril_z.gro -o fibril_box.gro -c -box 16.3 17.7 95.0 -bt triclinic\n\ngmx solvate -cp fibril_box.gro -p topol.top -o fibril_solv.gro\n\ntouch ions.mdp\n\ngmx grompp -f ions.mdp -c fibril_solv.gro -p topol.top -o fibril_genion.tpr\n\ngmx genion -s fibril_genion.tpr -p topol.top -o fibril_ion.gro -conc 0.15 -neutral\n\ngmx grompp -f minim.mdp -c fibril_ion.gro -p topol.top -o pep_min.tpr\n\ngmx mdrun -deffnm pep_min -v\n\n\n\n\n\n\nCaution\n\n\n\nHeavy computational load from here on.\n\n\ngmx grompp -f nvt.mdp -c fibril_min.gro -r fibril_min.gro -p topol.top -o nvt.tpr\n\ngmx mdrun -deffnm nvt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\ngmx grompp -f npt.mdp -c nvt.gro -r nvt.gro -p topol.top -o npt.tpr\n\ngmx mdrun -deffnm npt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\n\n\n\n\n\nTip\n\n\n\nThe equilibration process can take up to 4 days. An equilibrated system will be provided in the release assets. \n\n\n\n\n\nFor a KIMMDY run, some additional setup is required. A suitable KIMMDY config file for homolysis can be found in the hexalanine_homolysis example:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\ndryrun: false\nname: 'hexalanine_homolysis_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -nt 8\nff: 'amber99sb-star-ildnp.ff'\ntop: 'hexala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  pull:\n    mdp: 'md.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'md_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - equilibrium\n  - pull  \n  - reactions\n  - equilibrium\n  - pull\n\n\nThe config file mentions three important gromacs file for your system: top, gro, idx. We have the top and gro file from the equilibration and can update the file names in the config file. A basic index file can be generated with\necho 'q' | gmx make_ndx -f npt.gro\nThe next entry in the config file is plumed and references a plumed configuration file (plumed.dat) which we don’t yet have. This file is needed for the homolysis reaction plugin. In the reactions section, other files which are necessary for the homolysis reaction can also be seen: edissoc.dat and ffbonded.itp. The ffbonded.itp file is specific to the force field and can be copied from the force field directory. Edissoc.dat contains a table of bond dissociation energies by atom name and can be taken from the hexalanine_homolysis example if only standard amino acids and the HLKNL and PYD crosslinks are part of the system. For other crosslinks, the bond dissociation energy has to be provided by the user.\nIf the HLKNL and/or PYD are present in the system, their atom names need to be changed to unique names specified in edissoc.dat. A script for renaming HLKNL and PYD crosslink atom names in the gro and top file can be found in the tutorial files.\nFor homolysis, the plumed.dat file should contain instructions to sample distances between bonds. Homolysis can then occur for the bonds mentioned in this file. A script to create a plumed.dat file can be found in the turoail files. We want to sample homolysis in the backbone and in crosslinks. By providing a gromacs index file with all backbone and crosslink atoms, the script generates the necessary plumed.dat file. Such a index file can be generated with\necho 'backbone | r LY2 LY3_L4Y_L5Y_LYX' | gmx make_ndx -n index.ndx -o index.ndx\nNow let’s look at the sequence. It mentions the reactions, which we have taken care of, and the names of different md runs. A good first Kimmdy run would include a first pulling simulation to stretch the fibril followed by a pulling simulation with distance sampling for the subsequent reaction and a final pulling simulation. For both types of pulling simulation the same mdp file can be used from the tutorial files. The pulling simulations also need torque restraints to prevent unphysiological unwinding of the fibrils. The torque restraints are applied to the capping groups of a tripelhelix. For this, additional index groups are needed which can be generated with a script provided in the tutorial files (prepare_enforced_rotation.py). Bond distance sampling can be turned on for a md run by the tag use_plumed. Another md run, in this case called relax, is mentioned under changer.coordinates.md. It is used after the homolysis reaction to interpolate between new and old parameters. An example mdp file is included in the tutorial files.\nFinally, the KIMMDY run name and gmx_mdrun_flags can be adjusted. A final KIMMDY config file could look like this:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\n\ndryrun: false\nname: 'fibril_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\nff: 'amber99sb-star-ildnp.ff'\ntop: 'topol.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  sample:\n    mdp: 'pull_fibril.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'pull_fibril_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - pull\n  - sample  \n  - reactions\n  - pull\n\n\nThe run can be started by typing kimmdy in the command line. The output files are located in fibril_000\n\n\n\nTry the options in kimmdy-analysis to visualize your kimmdy run.",
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-    "text": "Download the desired model and the ff parameters for gromacs from colbuilder\nClean the force field files by moving amber99sb-star-ildnp.ff up to the working directory, adding residuetypes.dat and specbond.dat to the working directory, removing temporary files ._* and deleting the rest of collagen.ff\nConvert the pdb file to .gro format and create a unified topology file\n\n\n\n\n\n\n\nCaution\n\n\n\nDue to some issues in GROMACS, pdb2gmx may take a while (~16 hours). The majority of the time is actually spend on checks that happen just before the final lines are written to the file. It is possible to stop the process early and add the final lines manually.\n\n\ngmx pdb2gmx -f Homo_sapiens_aln_N_HLKNL_12_C_PYD_2_fibril.pdb -o fibril2.gro -ignh -water tip3p -merge all <<<1"
+    "text": "Download the desired model and the ff parameters for gromacs from colbuilder\nClean the force field files by moving amber99sb-star-ildnp.ff up to the working directory, adding residuetypes.dat and specbond.dat to the working directory, removing temporary files ._* and deleting the rest of collagen.ff\nConvert the pdb file to .gro format and create a unified topology file\n\n\n\n\n\n\n\nCaution\n\n\n\nDue to some issues in GROMACS, pdb2gmx may take a while (~16 hours). The majority of the time is actually spend on checks that happen just before the final lines are written to the file. It is possible to stop the process early and add the final lines manually.\n\n\ngmx pdb2gmx -f Homo_sapiens_aln_N_HLKNL_12_C_PYD_2_fibril.pdb -o fibril2.gro -ignh -water tip3p -merge all <<<1",
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-    "text": "mdp files for the following steps are located in <kimmdy root>/www/colbuilder_files.\ngmx editconf -f fibril.gro -o fibril_x.gro -c -princ  <<<1\n\ngmx editconf -f fibril_x.gro -o fibril_z.gro -rotate 0 270 0 -c\n\ngmx editconf -f fibril_z.gro -o fibril_box.gro -c -box 16.3 17.7 95.0 -bt triclinic\n\ngmx solvate -cp fibril_box.gro -p topol.top -o fibril_solv.gro\n\ntouch ions.mdp\n\ngmx grompp -f ions.mdp -c fibril_solv.gro -p topol.top -o fibril_genion.tpr\n\ngmx genion -s fibril_genion.tpr -p topol.top -o fibril_ion.gro -conc 0.15 -neutral\n\ngmx grompp -f minim.mdp -c fibril_ion.gro -p topol.top -o pep_min.tpr\n\ngmx mdrun -deffnm pep_min -v\n\n\n\n\n\n\nCaution\n\n\n\nHeavy computational load from here on.\n\n\ngmx grompp -f nvt.mdp -c fibril_min.gro -r fibril_min.gro -p topol.top -o nvt.tpr\n\ngmx mdrun -deffnm nvt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\ngmx grompp -f npt.mdp -c nvt.gro -r nvt.gro -p topol.top -o npt.tpr\n\ngmx mdrun -deffnm npt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\n\n\n\n\n\nTip\n\n\n\nThe equilibration process can take up to 4 days. An equilibrated system will be provided in the release assets."
+    "text": "mdp files for the following steps are located in <kimmdy root>/www/colbuilder_files.\ngmx editconf -f fibril.gro -o fibril_x.gro -c -princ  <<<1\n\ngmx editconf -f fibril_x.gro -o fibril_z.gro -rotate 0 270 0 -c\n\ngmx editconf -f fibril_z.gro -o fibril_box.gro -c -box 16.3 17.7 95.0 -bt triclinic\n\ngmx solvate -cp fibril_box.gro -p topol.top -o fibril_solv.gro\n\ntouch ions.mdp\n\ngmx grompp -f ions.mdp -c fibril_solv.gro -p topol.top -o fibril_genion.tpr\n\ngmx genion -s fibril_genion.tpr -p topol.top -o fibril_ion.gro -conc 0.15 -neutral\n\ngmx grompp -f minim.mdp -c fibril_ion.gro -p topol.top -o pep_min.tpr\n\ngmx mdrun -deffnm pep_min -v\n\n\n\n\n\n\nCaution\n\n\n\nHeavy computational load from here on.\n\n\ngmx grompp -f nvt.mdp -c fibril_min.gro -r fibril_min.gro -p topol.top -o nvt.tpr\n\ngmx mdrun -deffnm nvt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\ngmx grompp -f npt.mdp -c nvt.gro -r nvt.gro -p topol.top -o npt.tpr\n\ngmx mdrun -deffnm npt -v -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\n\n\n\n\n\n\nTip\n\n\n\nThe equilibration process can take up to 4 days. An equilibrated system will be provided in the release assets.",
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+      "1. Run KIMMDY from Colbuilder fibril"
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     "title": "1. Run KIMMDY from Colbuilder fibril",
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-    "text": "For a KIMMDY run, some additional setup is required. A suitable KIMMDY config file for homolysis can be found in the hexalanine_homolysis example:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\ndryrun: false\nname: 'hexalanine_homolysis_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -nt 8\nff: 'amber99sb-star-ildnp.ff'\ntop: 'hexala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  pull:\n    mdp: 'md.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'md_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - equilibrium\n  - pull  \n  - reactions\n  - equilibrium\n  - pull\n\n\nThe config file mentions three important gromacs file for your system: top, gro, idx. We have the top and gro file from the equilibration and can update the file names in the config file. A basic index file can be generated with\necho 'q' | gmx make_ndx -f npt.gro\nThe next entry in the config file is plumed and references a plumed configuration file (plumed.dat) which we don’t yet have. This file is needed for the homolysis reaction plugin. In the reactions section, other files which are necessary for the homolysis reaction can also be seen: edissoc.dat and ffbonded.itp. The ffbonded.itp file is specific to the force field and can be copied from the force field directory. Edissoc.dat contains a table of bond dissociation energies by atom name and can be taken from the hexalanine_homolysis example if only standard amino acids and the HLKNL and PYD crosslinks are part of the system. For other crosslinks, the bond dissociation energy has to be provided by the user.\nIf the HLKNL and/or PYD are present in the system, their atom names need to be changed to unique names specified in edissoc.dat. A script for renaming HLKNL and PYD crosslink atom names in the gro and top file can be found in the tutorial files.\nFor homolysis, the plumed.dat file should contain instructions to sample distances between bonds. Homolysis can then occur for the bonds mentioned in this file. A script to create a plumed.dat file can be found in the turoail files. We want to sample homolysis in the backbone and in crosslinks. By providing a gromacs index file with all backbone and crosslink atoms, the script generates the necessary plumed.dat file. Such a index file can be generated with\necho 'backbone | r LY2 LY3_L4Y_L5Y_LYX' | gmx make_ndx -n index.ndx -o index.ndx\nNow let’s look at the sequence. It mentions the reactions, which we have taken care of, and the names of different md runs. A good first Kimmdy run would include a first pulling simulation to stretch the fibril followed by a pulling simulation with distance sampling for the subsequent reaction and a final pulling simulation. For both types of pulling simulation the same mdp file can be used from the tutorial files. The pulling simulations also need torque restraints to prevent unphysiological unwinding of the fibrils. The torque restraints are applied to the capping groups of a tripelhelix. For this, additional index groups are needed which can be generated with a script provided in the tutorial files (prepare_enforced_rotation.py). Bond distance sampling can be turned on for a md run by the tag use_plumed. Another md run, in this case called relax, is mentioned under changer.coordinates.md. It is used after the homolysis reaction to interpolate between new and old parameters. An example mdp file is included in the tutorial files.\nFinally, the KIMMDY run name and gmx_mdrun_flags can be adjusted. A final KIMMDY config file could look like this:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\n\ndryrun: false\nname: 'fibril_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\nff: 'amber99sb-star-ildnp.ff'\ntop: 'topol.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  sample:\n    mdp: 'pull_fibril.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'pull_fibril_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - pull\n  - sample  \n  - reactions\n  - pull\n\n\nThe run can be started by typing kimmdy in the command line. The output files are located in fibril_000"
+    "text": "For a KIMMDY run, some additional setup is required. A suitable KIMMDY config file for homolysis can be found in the hexalanine_homolysis example:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\ndryrun: false\nname: 'hexalanine_homolysis_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -nt 8\nff: 'amber99sb-star-ildnp.ff'\ntop: 'hexala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  pull:\n    mdp: 'md.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'md_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - equilibrium\n  - pull  \n  - reactions\n  - equilibrium\n  - pull\n\n\nThe config file mentions three important gromacs file for your system: top, gro, idx. We have the top and gro file from the equilibration and can update the file names in the config file. A basic index file can be generated with\necho 'q' | gmx make_ndx -f npt.gro\nThe next entry in the config file is plumed and references a plumed configuration file (plumed.dat) which we don’t yet have. This file is needed for the homolysis reaction plugin. In the reactions section, other files which are necessary for the homolysis reaction can also be seen: edissoc.dat and ffbonded.itp. The ffbonded.itp file is specific to the force field and can be copied from the force field directory. Edissoc.dat contains a table of bond dissociation energies by atom name and can be taken from the hexalanine_homolysis example if only standard amino acids and the HLKNL and PYD crosslinks are part of the system. For other crosslinks, the bond dissociation energy has to be provided by the user.\nIf the HLKNL and/or PYD are present in the system, their atom names need to be changed to unique names specified in edissoc.dat. A script for renaming HLKNL and PYD crosslink atom names in the gro and top file can be found in the tutorial files.\nFor homolysis, the plumed.dat file should contain instructions to sample distances between bonds. Homolysis can then occur for the bonds mentioned in this file. A script to create a plumed.dat file can be found in the turoail files. We want to sample homolysis in the backbone and in crosslinks. By providing a gromacs index file with all backbone and crosslink atoms, the script generates the necessary plumed.dat file. Such a index file can be generated with\necho 'backbone | r LY2 LY3_L4Y_L5Y_LYX' | gmx make_ndx -n index.ndx -o index.ndx\nNow let’s look at the sequence. It mentions the reactions, which we have taken care of, and the names of different md runs. A good first Kimmdy run would include a first pulling simulation to stretch the fibril followed by a pulling simulation with distance sampling for the subsequent reaction and a final pulling simulation. For both types of pulling simulation the same mdp file can be used from the tutorial files. The pulling simulations also need torque restraints to prevent unphysiological unwinding of the fibrils. The torque restraints are applied to the capping groups of a tripelhelix. For this, additional index groups are needed which can be generated with a script provided in the tutorial files (prepare_enforced_rotation.py). Bond distance sampling can be turned on for a md run by the tag use_plumed. Another md run, in this case called relax, is mentioned under changer.coordinates.md. It is used after the homolysis reaction to interpolate between new and old parameters. An example mdp file is included in the tutorial files.\nFinally, the KIMMDY run name and gmx_mdrun_flags can be adjusted. A final KIMMDY config file could look like this:\n\n\nKIMMDY config file (kimmdy.yml)\n\n\n\nkimmdy.yml\n\n# yaml-language-server: $schema=../../src/kimmdy/kimmdy-yaml-schema.json\n\ndryrun: false\nname: 'fibril_000'\nmax_tasks: 100\ngromacs_alias: 'gmx'\ngmx_mdrun_flags: -maxh 24 -dlb yes -ntomp 4 -ntmpi 10  -pme gpu -bonded gpu -npme 1\nff: 'amber99sb-star-ildnp.ff'\ntop: 'topol.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nplumed: 'plumed.dat'\nmds:\n  pull:\n    mdp: 'pull_fibril.mdp'\n  sample:\n    mdp: 'pull_fibril.mdp'\n    use_plumed: true\n  relax:\n    mdp: 'pull_fibril_slow_growth.mdp'\nchanger:\n  coordinates:\n    md: 'relax'\n    slow_growth: True\n  topology:\n    parameterization: 'basic' \nreactions:\n  homolysis:\n    edis: 'edissoc.dat'\n    itp: 'ffbonded.itp'\nsequence:\n  - pull\n  - sample  \n  - reactions\n  - pull\n\n\nThe run can be started by typing kimmdy in the command line. The output files are located in fibril_000",
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-    "text": "Try the options in kimmdy-analysis to visualize your kimmdy run."
+    "text": "Try the options in kimmdy-analysis to visualize your kimmdy run.",
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-    "text": "Let’s jump right in!\n\n\n\n\n\npython3.9 or higher\ngromacs (tested with version 2021.4, gmx should be available in the PATH)\n\nOptional:\n\nplumed-patched version of gromacs\n\n\n\n\n\nLet’s first create a virtual environment for kimmdy:\nmkdir kimmdy-tutorial\ncd kimmdy-tutorial\npython -m venv .venv\nsource .venv/bin/activate\nBecause we’ll be using optional reaction plugins directly from the git repository, we’ll need to install kimmdy from GitHub with the plugins extra:\n# TODO: update with https instead of ssh when repo is public\npip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg=kimmdy[plugins]'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg&subdirectory=plugins'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git@docs/config-completion#egg=kimmdy[plugins]'\n\n\n\nDownload the example kimmdy.yml file to this directory. It should look like this:\n\n\nkimmdy.yml\n\ndryrun: false\nmax_tasks: 100\nname: 'hat_tf_000'\ngromacs_alias: 'gmx'\ntop: 'Ala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nmds:\n  equilibrium:\n    mdp: 'md.mdp'\n  relax:\n    mdp: 'md_slow.mdp'\nchanger:\n  coordinates:\n    md: 'relax'      \nreactions:\n  hat_reaction:\n    frequency_factor: 100000000\n    h_cutoff: 3\n    polling_rate: 1\n\nsequence:\n- equilibrium\n- mult: 2\n  tasks:\n  - equilibrium\n  - reactions\n\nLet’s also fetch the other input files:\n\nAla_out.top\nnpt.gro\ncat-center.gro\nindex.ndx\nmd.mdp\nmd_slow.mdp\nminim.mdp\n\n# TODO: while dev, copy run in example dir\n# from KIMMDY root directory\ncd example/alanine_hat_naive\nOur starting structure is a simple ACE/NME-capped Alanine molecule in a box of water.\n    \n    \n    \nStart a KIMMDY run with kimmdy command:\n\n\n\nkimmdy\nYou can also run kimmdy directly from python with\nfrom kimmdy.cmd import kimmdy_run\nkimmdy_run()\n\n\n\nConcatenate the trajectories from the individual steps into one for viewing:\nkimmdy-analysis trjcat alanine_hat_000 --open-vmd\nCheck the energy of the system:\nkimmdy-analysis plot_energy alanine_hat_000 --open-plot --terms Potential Kinetic\nVisualize where the radical ended up:\nkimmdy-analysis radical_population alanine_hat_000 --open-plot --open-vmd\nPlot the reaction rates:\nkimmdy-analysis plot_rates alanine_hat_000\nOr do all oft the above directly from python:\nfrom kimmdy.analysis import concat_trj, plot_energy, radical_population, plot_rates\nconcat_trj('alanine_hat_000', open_vmd=True)\nplot_energy('alanine_hat_000', terms=['Potential', 'Kinetic'], open_plot=True)\nradical_population('alanine_hat_000', open_plot=True, open_vmd=True)\nplot_rates('alanine_hat_000')"
+    "text": "Let’s jump right in!\n\n\n\n\n\npython3.9 or higher\ngromacs (tested with version 2021.4, gmx should be available in the PATH)\n\nOptional:\n\nplumed-patched version of gromacs\n\n\n\n\n\nLet’s first create a virtual environment for kimmdy:\nmkdir kimmdy-tutorial\ncd kimmdy-tutorial\npython -m venv .venv\nsource .venv/bin/activate\nBecause we’ll be using optional reaction plugins directly from the git repository, we’ll need to install kimmdy from GitHub with the plugins extra:\n# TODO: update with https instead of ssh when repo is public\npip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg=kimmdy[plugins]'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg&subdirectory=plugins'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git@docs/config-completion#egg=kimmdy[plugins]'\n\n\n\nDownload the example kimmdy.yml file to this directory. It should look like this:\n\n\nkimmdy.yml\n\ndryrun: false\nmax_tasks: 100\nname: 'hat_tf_000'\ngromacs_alias: 'gmx'\ntop: 'Ala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nmds:\n  equilibrium:\n    mdp: 'md.mdp'\n  relax:\n    mdp: 'md_slow.mdp'\nchanger:\n  coordinates:\n    md: 'relax'      \nreactions:\n  hat_reaction:\n    frequency_factor: 100000000\n    h_cutoff: 3\n    polling_rate: 1\n\nsequence:\n- equilibrium\n- mult: 2\n  tasks:\n  - equilibrium\n  - reactions\n\nLet’s also fetch the other input files:\n\nAla_out.top\nnpt.gro\ncat-center.gro\nindex.ndx\nmd.mdp\nmd_slow.mdp\nminim.mdp\n\n# TODO: while dev, copy run in example dir\n# from KIMMDY root directory\ncd example/alanine_hat_naive\nOur starting structure is a simple ACE/NME-capped Alanine molecule in a box of water.\n    \n    \n    \nStart a KIMMDY run with kimmdy command:\n\n\n\nkimmdy\nYou can also run kimmdy directly from python with\nfrom kimmdy.cmd import kimmdy_run\nkimmdy_run()\n\n\n\nConcatenate the trajectories from the individual steps into one for viewing:\nkimmdy-analysis trjcat alanine_hat_000 --open-vmd\nCheck the energy of the system:\nkimmdy-analysis plot_energy alanine_hat_000 --open-plot --terms Potential Kinetic\nVisualize where the radical ended up:\nkimmdy-analysis radical_population alanine_hat_000 --open-plot --open-vmd\nPlot the reaction rates:\nkimmdy-analysis plot_rates alanine_hat_000\nOr do all oft the above directly from python:\nfrom kimmdy.analysis import concat_trj, plot_energy, radical_population, plot_rates\nconcat_trj('alanine_hat_000', open_vmd=True)\nplot_energy('alanine_hat_000', terms=['Potential', 'Kinetic'], open_plot=True)\nradical_population('alanine_hat_000', open_plot=True, open_vmd=True)\nplot_rates('alanine_hat_000')",
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-    "text": "python3.9 or higher\ngromacs (tested with version 2021.4, gmx should be available in the PATH)\n\nOptional:\n\nplumed-patched version of gromacs"
+    "text": "python3.9 or higher\ngromacs (tested with version 2021.4, gmx should be available in the PATH)\n\nOptional:\n\nplumed-patched version of gromacs",
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-    "text": "Let’s first create a virtual environment for kimmdy:\nmkdir kimmdy-tutorial\ncd kimmdy-tutorial\npython -m venv .venv\nsource .venv/bin/activate\nBecause we’ll be using optional reaction plugins directly from the git repository, we’ll need to install kimmdy from GitHub with the plugins extra:\n# TODO: update with https instead of ssh when repo is public\npip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg=kimmdy[plugins]'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg&subdirectory=plugins'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git@docs/config-completion#egg=kimmdy[plugins]'"
+    "text": "Let’s first create a virtual environment for kimmdy:\nmkdir kimmdy-tutorial\ncd kimmdy-tutorial\npython -m venv .venv\nsource .venv/bin/activate\nBecause we’ll be using optional reaction plugins directly from the git repository, we’ll need to install kimmdy from GitHub with the plugins extra:\n# TODO: update with https instead of ssh when repo is public\npip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg=kimmdy[plugins]'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git#egg&subdirectory=plugins'\n# pip install 'git+ssh://git@github.com/hits-mbm-dev/kimmdy.git@docs/config-completion#egg=kimmdy[plugins]'",
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-    "text": "Download the example kimmdy.yml file to this directory. It should look like this:\n\n\nkimmdy.yml\n\ndryrun: false\nmax_tasks: 100\nname: 'hat_tf_000'\ngromacs_alias: 'gmx'\ntop: 'Ala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nmds:\n  equilibrium:\n    mdp: 'md.mdp'\n  relax:\n    mdp: 'md_slow.mdp'\nchanger:\n  coordinates:\n    md: 'relax'      \nreactions:\n  hat_reaction:\n    frequency_factor: 100000000\n    h_cutoff: 3\n    polling_rate: 1\n\nsequence:\n- equilibrium\n- mult: 2\n  tasks:\n  - equilibrium\n  - reactions\n\nLet’s also fetch the other input files:\n\nAla_out.top\nnpt.gro\ncat-center.gro\nindex.ndx\nmd.mdp\nmd_slow.mdp\nminim.mdp\n\n# TODO: while dev, copy run in example dir\n# from KIMMDY root directory\ncd example/alanine_hat_naive\nOur starting structure is a simple ACE/NME-capped Alanine molecule in a box of water.\n    \n    \n    \nStart a KIMMDY run with kimmdy command:"
+    "text": "Download the example kimmdy.yml file to this directory. It should look like this:\n\n\nkimmdy.yml\n\ndryrun: false\nmax_tasks: 100\nname: 'hat_tf_000'\ngromacs_alias: 'gmx'\ntop: 'Ala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nmds:\n  equilibrium:\n    mdp: 'md.mdp'\n  relax:\n    mdp: 'md_slow.mdp'\nchanger:\n  coordinates:\n    md: 'relax'      \nreactions:\n  hat_reaction:\n    frequency_factor: 100000000\n    h_cutoff: 3\n    polling_rate: 1\n\nsequence:\n- equilibrium\n- mult: 2\n  tasks:\n  - equilibrium\n  - reactions\n\nLet’s also fetch the other input files:\n\nAla_out.top\nnpt.gro\ncat-center.gro\nindex.ndx\nmd.mdp\nmd_slow.mdp\nminim.mdp\n\n# TODO: while dev, copy run in example dir\n# from KIMMDY root directory\ncd example/alanine_hat_naive\nOur starting structure is a simple ACE/NME-capped Alanine molecule in a box of water.\n    \n    \n    \nStart a KIMMDY run with kimmdy command:",
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-    "text": "kimmdy\nYou can also run kimmdy directly from python with\nfrom kimmdy.cmd import kimmdy_run\nkimmdy_run()"
+    "text": "kimmdy\nYou can also run kimmdy directly from python with\nfrom kimmdy.cmd import kimmdy_run\nkimmdy_run()",
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-    "text": "Concatenate the trajectories from the individual steps into one for viewing:\nkimmdy-analysis trjcat alanine_hat_000 --open-vmd\nCheck the energy of the system:\nkimmdy-analysis plot_energy alanine_hat_000 --open-plot --terms Potential Kinetic\nVisualize where the radical ended up:\nkimmdy-analysis radical_population alanine_hat_000 --open-plot --open-vmd\nPlot the reaction rates:\nkimmdy-analysis plot_rates alanine_hat_000\nOr do all oft the above directly from python:\nfrom kimmdy.analysis import concat_trj, plot_energy, radical_population, plot_rates\nconcat_trj('alanine_hat_000', open_vmd=True)\nplot_energy('alanine_hat_000', terms=['Potential', 'Kinetic'], open_plot=True)\nradical_population('alanine_hat_000', open_plot=True, open_vmd=True)\nplot_rates('alanine_hat_000')"
+    "text": "Concatenate the trajectories from the individual steps into one for viewing:\nkimmdy-analysis trjcat alanine_hat_000 --open-vmd\nCheck the energy of the system:\nkimmdy-analysis plot_energy alanine_hat_000 --open-plot --terms Potential Kinetic\nVisualize where the radical ended up:\nkimmdy-analysis radical_population alanine_hat_000 --open-plot --open-vmd\nPlot the reaction rates:\nkimmdy-analysis plot_rates alanine_hat_000\nOr do all oft the above directly from python:\nfrom kimmdy.analysis import concat_trj, plot_energy, radical_population, plot_rates\nconcat_trj('alanine_hat_000', open_vmd=True)\nplot_energy('alanine_hat_000', terms=['Potential', 'Kinetic'], open_plot=True)\nradical_population('alanine_hat_000', open_plot=True, open_vmd=True)\nplot_rates('alanine_hat_000')",
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-    "text": "parsing.TopologyDict\nparsing.TopologyDict\nA raw representation of a topology file returned by read_top.\n\n\n\n\n Back to top"
+    "text": "Pages that help you understand the inner workings of KIMMDY\n\n\n\n Back to top",
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     "section": "",
-    "text": "parsing\nAll read_<…> and write_<…> functions.\n\n\n\n\n\nName\nDescription\n\n\n\n\nTopologyDict\nA raw representation of a topology file returned by read_top.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nJSONEncoder\nEncoder that enables writing JSONs with numpy types.\n\n\nPlumed_dict\nDict representation of a plumed.dat file.\n\n\n\n\n\nparsing.JSONEncoder()\nEncoder that enables writing JSONs with numpy types.\n\n\n\nparsing.Plumed_dict()\nDict representation of a plumed.dat file.\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nis_not_comment\nReturns whether a string is not a comment.\n\n\nread_distances_dat\nRead a distances.dat plumed output file.\n\n\nread_edissoc\nReads a edissoc file and turns it into a dict.\n\n\nread_json\nReturn JSON file content as dict.\n\n\nread_plumed\nRead a plumed.dat configuration file.\n\n\nread_top\nRead a topology file (.top,.itp,*.rtp) into a raw TopologyDict represenation.\n\n\nresolve_includes\nResolve #include statements in a (top/itp) file.\n\n\nwrite_json\nWrite dict to file according to JSON format.\n\n\nwrite_plumed\nWrite a plumed.dat configuration file.\n\n\nwrite_top\nWrite a TopologyDict to a topology file.\n\n\n\n\n\nparsing.is_not_comment(c)\nReturns whether a string is not a comment.\nUsed for topology like files that use ‘;’ for comments.\n\n\n\nparsing.read_distances_dat(distances_dat)\nRead a distances.dat plumed output file.\n\n\n\nparsing.read_edissoc(path)\nReads a edissoc file and turns it into a dict.\nThe tuple of bond atoms make up the key, the dissociation energy E_dissoc [kJ mol-1] is the value.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the file. E.g. Path(“edissoc.dat”)\nrequired\n\n\n\n\n\n\n\nparsing.read_json(path)\nReturn JSON file content as dict.\n\n\n\nparsing.read_plumed(path)\nRead a plumed.dat configuration file.\nFollows the plumed naming scheme of label, keyword, action.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the file. E.g. “plumed.dat”\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nPlumed_dict\ndict with keys: ‘distances’ and ‘prints’ Each is a dict/list of dicts containing plumed keywords\n\n\n\n\n\n\n\nparsing.read_top(path, ffdir=None, use_gmx_dir=True)\nRead a topology file (.top,.itp,*.rtp) into a raw TopologyDict represenation.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the topology file.\nrequired\n\n\n\n\n\n\n\n#include statements will be resolved\ncomments will be removed\nall lines are stripped of leading and trailing whitespace\n#undef is not supported\na section within ifdef may be a subsection of a section that was started outside of the ifdef\n#if..#endif statements only surround a full section or subsection, not individual lines within a section and a section may either be contained within if … else or it may not be, but it can not be duplicated with one part inside and one outside.\nif .. else can’t be nested\n#include s that don’t resolve to a valid file path are silently dropped\nsections that can have subsections can also exist multiple, separate times e.g. moleculetype will appear multiple times and they should not be merged\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nEvery section, apart from ffdir and define,\n\n\n\ncomes with a condition that can be checked against the\n\n\n\ndefines by the helper functions to determine if the content\n\n\n\n(a list of lists) should come from content or else_content.\n\n\n\nSome sections such as moleculetype also come with subsections.\n\n\n\n\n\n\n\nraw_top =\n{'ffdir': PosixPath('/usr/share/gromacs/top/amber99.ff'),\n'define': {'_FF_AMBER': [], '_FF_AMBER99': []},\n'defaults': {'content': [['1', '2', 'yes', '0.5', '0.8333']],\n'else_content': [],\n'extra': [],\n'condition': None},\n'atomtypes': {'content': [\n['C', '6', '12.01', '0.0000', 'A', '3.39967e-01', '3.59824e-01'],\n['MNH3', '0', '0.0000', '0.0000', 'A', '0.00000e+00', '0.00000e+00']],\n'else_content': [],\n'extra': [],\n'condition': None},\n'moleculetype_0': {'content': [['Urea', '3']],\n'else_content': [],\n'extra': [],\n'condition': None,\n'subsections': {'atoms': {'content': [['1',\n    'C',\n    '1',\n    'URE',\n    'C',\n    '1',\n    '0.880229',\n    '12.01000'],\n    ['2', 'O', '1', 'URE', 'O', '2', '-0.613359', '16.00000'],\n    ['3', 'N', '1', 'URE', 'N1', '3', '-0.923545', '14.01000'],\n    ['4', 'H', '1', 'URE', 'H11', '4', '0.395055', '1.00800'],\n    ['5', 'H', '1', 'URE', 'H12', '5', '0.395055', '1.00800'],\n    ['6', 'N', '1', 'URE', 'N2', '6', '-0.923545', '14.01000'],\n    ['7', 'H', '1', 'URE', 'H21', '7', '0.395055', '1.00800'],\n    ['8', 'H', '1', 'URE', 'H22', '8', '0.395055', '1.00800']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'bonds': {'content': [['1', '2'],\n    ['1', '3'],\n    ['1', '6'],\n    ['3', '4'],\n    ['3', '5'],\n    ['6', '7'],\n    ['6', '8']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'dihedrals': {'content': [['2', '1', '3', '4', '9'],\n    ['2', '1', '3', '5', '9'],\n    ['2', '1', '6', '7', '9'],\n    ['2', '1', '6', '8', '9'],\n    ['3', '1', '6', '7', '9'],\n    ['3', '1', '6', '8', '9'],\n    ['6', '1', '3', '4', '9'],\n    ['6', '1', '3', '5', '9'],\n    ['3', '6', '1', '2', '4'],\n    ['1', '4', '3', '5', '4'],\n    ['1', '7', '6', '8', '4']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'position_restraints': {'content': [['1', '1', '1000', '1000', '1000'],\n    ['2', '1', '1000', '0', '1000'],\n    ['3', '1', '1000', '0', '0']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'dihedral_restraints': {'content': [['3',\n    '6',\n    '1',\n    '2',\n    '1',\n    '180',\n    '0',\n    '10'],\n    ['1', '4', '3', '5', '1', '180', '0', '10']],\n    'else_content': [],\n    'extra': [],\n    'condition': None}}},\n}\n\n\n\n\nparsing.resolve_includes(path, gmx_builtin_ffs=None)\nResolve #include statements in a (top/itp) file.\n\n\npath : Filepath to read.\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nlist[str]\nList of lines.\n\n\nOptional[Path]\nPath to the ff directory if one of the includes used a file from it.\n\n\n\n\n\n\n\nparsing.write_json(d, path)\nWrite dict to file according to JSON format.\n\n\n\nparsing.write_plumed(d, path)\nWrite a plumed.dat configuration file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nd\nPlumed_dict\nDictionary containing ‘labeled_action’, ‘other’ and ‘prints’\nrequired\n\n\npath\nPath\nPath to the file. E.g. “plumed.dat”\nrequired\n\n\n\n\n\n\n\nparsing.write_top(top, outfile)\nWrite a TopologyDict to a topology file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntop\nTopologyDict\nRaw dictionary represenation of the topology.\nrequired\n\n\noutfile\nPath\nPath to the topology file to write to.\nrequired"
+    "text": "KIMMDY uses conventional commits and semantic versioning, automated via release please.\nIf a PR adds multiple commits, we use the squash and merge option to keep the commit history clean. If a PR unavoidably contains changes the message can be edited before merging to ensure release please picks up all changes.\nThe following example message (first line is the title in the GitHub UI, the rest is the body in the window below):\nfeat: this is a release-please test\n\nIt should add 3 features and a 2 fixes\nMaybe this first body is the important\npart of the commit message\n\nfix(ci): release please adds all the things\n  BREAKING-CHANGE: does this work?\n\nfeat(ci): update encode to support unicode\n  do I add a body here?\n\nfeat(ci): what if this doesn't have a body?\n\nfix(ci): or this?\nGenerates the following changelog:\n:robot: I have created a release *beep* *boop*\n---\n\n\n## [4.0.0](https://github.com/hits-mbm-dev/kimmdy/compare/v3.6.0...v4.0.0) (2023-08-11)\n\n\n### ⚠ BREAKING CHANGES\n\n* **ci:** does this work?\n\n### Features\n\n* **ci:** update encode to support unicode ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n* **ci:** what if this doesn't have a body? ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n* this is a release-please test ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n\n\n### Bug Fixes\n\n* **ci:** or this? ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n* **ci:** release please adds all the things ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n\n---\nThis PR was generated with [Release Please](https://github.com/googleapis/release-please). See [documentation](https://github.com/googleapis/release-please#release-please).\n\n\nFor developoment, we provide a docker image containing gromacs and multiple python versions to test against.\nTo run the test locally, you must:\n\ninstall docker\ninstall act, easiest option is with github cli\n\ninstall github cli (gh)\ngh extension install https://github.com/nektos/gh-act\n\nrun tests with gh extension exec act -j test --artifact-server-path ./artifacts\n\ncustomize which python versions to test in tox.ini\nhtml coverage report is exported into artifacts",
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-    "text": "Name\nDescription\n\n\n\n\nTopologyDict\nA raw representation of a topology file returned by read_top."
+    "text": "For developoment, we provide a docker image containing gromacs and multiple python versions to test against.\nTo run the test locally, you must:\n\ninstall docker\ninstall act, easiest option is with github cli\n\ninstall github cli (gh)\ngh extension install https://github.com/nektos/gh-act\n\nrun tests with gh extension exec act -j test --artifact-server-path ./artifacts\n\ncustomize which python versions to test in tox.ini\nhtml coverage report is exported into artifacts",
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-    "text": "Name\nDescription\n\n\n\n\nJSONEncoder\nEncoder that enables writing JSONs with numpy types.\n\n\nPlumed_dict\nDict representation of a plumed.dat file.\n\n\n\n\n\nparsing.JSONEncoder()\nEncoder that enables writing JSONs with numpy types.\n\n\n\nparsing.Plumed_dict()\nDict representation of a plumed.dat file."
+    "text": "KIMMDY comes with autocompletion for the kimmdy.yml file. You can add the schema to the configuration of the yaml-language-server in your editor (e.g. VS Code via the YAML extension or Neovim via lspconfig). To associate kimmdy.yml files with KIMMDY, add the following to your\n\n\n\n\nsettings.json\n\n\"yaml.schemas\": {\n    \"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\": \"kimmdy.yml\",\n}\n\n\n\n\n\n\ninit.lua\n\nrequire(\"lspconfig\").yamlls.setup({\n  on_attach = on_attach,\n  capabilities = capabilities,\n  flags = lsp_flags,\n  settings = {\n    yaml = {\n      schemas = {\n        [\"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\"] = \"kimmdy.yml\",\n      },\n    },\n  },\n})",
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     "section": "",
-    "text": "Name\nDescription\n\n\n\n\nis_not_comment\nReturns whether a string is not a comment.\n\n\nread_distances_dat\nRead a distances.dat plumed output file.\n\n\nread_edissoc\nReads a edissoc file and turns it into a dict.\n\n\nread_json\nReturn JSON file content as dict.\n\n\nread_plumed\nRead a plumed.dat configuration file.\n\n\nread_top\nRead a topology file (.top,.itp,*.rtp) into a raw TopologyDict represenation.\n\n\nresolve_includes\nResolve #include statements in a (top/itp) file.\n\n\nwrite_json\nWrite dict to file according to JSON format.\n\n\nwrite_plumed\nWrite a plumed.dat configuration file.\n\n\nwrite_top\nWrite a TopologyDict to a topology file.\n\n\n\n\n\nparsing.is_not_comment(c)\nReturns whether a string is not a comment.\nUsed for topology like files that use ‘;’ for comments.\n\n\n\nparsing.read_distances_dat(distances_dat)\nRead a distances.dat plumed output file.\n\n\n\nparsing.read_edissoc(path)\nReads a edissoc file and turns it into a dict.\nThe tuple of bond atoms make up the key, the dissociation energy E_dissoc [kJ mol-1] is the value.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the file. E.g. Path(“edissoc.dat”)\nrequired\n\n\n\n\n\n\n\nparsing.read_json(path)\nReturn JSON file content as dict.\n\n\n\nparsing.read_plumed(path)\nRead a plumed.dat configuration file.\nFollows the plumed naming scheme of label, keyword, action.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the file. E.g. “plumed.dat”\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nPlumed_dict\ndict with keys: ‘distances’ and ‘prints’ Each is a dict/list of dicts containing plumed keywords\n\n\n\n\n\n\n\nparsing.read_top(path, ffdir=None, use_gmx_dir=True)\nRead a topology file (.top,.itp,*.rtp) into a raw TopologyDict represenation.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the topology file.\nrequired\n\n\n\n\n\n\n\n#include statements will be resolved\ncomments will be removed\nall lines are stripped of leading and trailing whitespace\n#undef is not supported\na section within ifdef may be a subsection of a section that was started outside of the ifdef\n#if..#endif statements only surround a full section or subsection, not individual lines within a section and a section may either be contained within if … else or it may not be, but it can not be duplicated with one part inside and one outside.\nif .. else can’t be nested\n#include s that don’t resolve to a valid file path are silently dropped\nsections that can have subsections can also exist multiple, separate times e.g. moleculetype will appear multiple times and they should not be merged\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nEvery section, apart from ffdir and define,\n\n\n\ncomes with a condition that can be checked against the\n\n\n\ndefines by the helper functions to determine if the content\n\n\n\n(a list of lists) should come from content or else_content.\n\n\n\nSome sections such as moleculetype also come with subsections.\n\n\n\n\n\n\n\nraw_top =\n{'ffdir': PosixPath('/usr/share/gromacs/top/amber99.ff'),\n'define': {'_FF_AMBER': [], '_FF_AMBER99': []},\n'defaults': {'content': [['1', '2', 'yes', '0.5', '0.8333']],\n'else_content': [],\n'extra': [],\n'condition': None},\n'atomtypes': {'content': [\n['C', '6', '12.01', '0.0000', 'A', '3.39967e-01', '3.59824e-01'],\n['MNH3', '0', '0.0000', '0.0000', 'A', '0.00000e+00', '0.00000e+00']],\n'else_content': [],\n'extra': [],\n'condition': None},\n'moleculetype_0': {'content': [['Urea', '3']],\n'else_content': [],\n'extra': [],\n'condition': None,\n'subsections': {'atoms': {'content': [['1',\n    'C',\n    '1',\n    'URE',\n    'C',\n    '1',\n    '0.880229',\n    '12.01000'],\n    ['2', 'O', '1', 'URE', 'O', '2', '-0.613359', '16.00000'],\n    ['3', 'N', '1', 'URE', 'N1', '3', '-0.923545', '14.01000'],\n    ['4', 'H', '1', 'URE', 'H11', '4', '0.395055', '1.00800'],\n    ['5', 'H', '1', 'URE', 'H12', '5', '0.395055', '1.00800'],\n    ['6', 'N', '1', 'URE', 'N2', '6', '-0.923545', '14.01000'],\n    ['7', 'H', '1', 'URE', 'H21', '7', '0.395055', '1.00800'],\n    ['8', 'H', '1', 'URE', 'H22', '8', '0.395055', '1.00800']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'bonds': {'content': [['1', '2'],\n    ['1', '3'],\n    ['1', '6'],\n    ['3', '4'],\n    ['3', '5'],\n    ['6', '7'],\n    ['6', '8']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'dihedrals': {'content': [['2', '1', '3', '4', '9'],\n    ['2', '1', '3', '5', '9'],\n    ['2', '1', '6', '7', '9'],\n    ['2', '1', '6', '8', '9'],\n    ['3', '1', '6', '7', '9'],\n    ['3', '1', '6', '8', '9'],\n    ['6', '1', '3', '4', '9'],\n    ['6', '1', '3', '5', '9'],\n    ['3', '6', '1', '2', '4'],\n    ['1', '4', '3', '5', '4'],\n    ['1', '7', '6', '8', '4']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'position_restraints': {'content': [['1', '1', '1000', '1000', '1000'],\n    ['2', '1', '1000', '0', '1000'],\n    ['3', '1', '1000', '0', '0']],\n    'else_content': [],\n    'extra': [],\n    'condition': None},\n'dihedral_restraints': {'content': [['3',\n    '6',\n    '1',\n    '2',\n    '1',\n    '180',\n    '0',\n    '10'],\n    ['1', '4', '3', '5', '1', '180', '0', '10']],\n    'else_content': [],\n    'extra': [],\n    'condition': None}}},\n}\n\n\n\n\nparsing.resolve_includes(path, gmx_builtin_ffs=None)\nResolve #include statements in a (top/itp) file.\n\n\npath : Filepath to read.\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nlist[str]\nList of lines.\n\n\nOptional[Path]\nPath to the ff directory if one of the includes used a file from it.\n\n\n\n\n\n\n\nparsing.write_json(d, path)\nWrite dict to file according to JSON format.\n\n\n\nparsing.write_plumed(d, path)\nWrite a plumed.dat configuration file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nd\nPlumed_dict\nDictionary containing ‘labeled_action’, ‘other’ and ‘prints’\nrequired\n\n\npath\nPath\nPath to the file. E.g. “plumed.dat”\nrequired\n\n\n\n\n\n\n\nparsing.write_top(top, outfile)\nWrite a TopologyDict to a topology file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntop\nTopologyDict\nRaw dictionary represenation of the topology.\nrequired\n\n\noutfile\nPath\nPath to the topology file to write to.\nrequired"
+    "text": "KIMMDY comes with autocompletion for the kimmdy.yml file. You can add the schema to the configuration of the yaml-language-server in your editor (e.g. VS Code via the YAML extension or Neovim via lspconfig). To associate kimmdy.yml files with KIMMDY, add the following to your\n\n\n\n\nsettings.json\n\n\"yaml.schemas\": {\n    \"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\": \"kimmdy.yml\",\n}\n\n\n\n\n\n\ninit.lua\n\nrequire(\"lspconfig\").yamlls.setup({\n  on_attach = on_attach,\n  capabilities = capabilities,\n  flags = lsp_flags,\n  settings = {\n    yaml = {\n      schemas = {\n        [\"https://raw.githubusercontent.com/hits-mbm-dev/kimmdy/main/src/kimmdy/kimmdy-yaml-schema.json\"] = \"kimmdy.yml\",\n      },\n    },\n  },\n})",
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-    "text": "Start KIMMDY from a python script or the command line\n\n\n\ncmd\nFunctions for starting KIMMDY either from python or the command line.\n\n\n\n\n\n\nTopology modules\n\n\n\ntopology.topology\n\n\n\ntopology.ff\n\n\n\ntopology.utils\n\n\n\ntopology.atomic\nAtomic datatypes for the topology such as Atom, Bond, Angle, Dihedral, etc.\n\n\nparsing.TopologyDict\nA raw representation of a topology file returned by read_top.\n\n\n\n\n\n\nModules\n\n\n\nanalysis\nAnalysis tools for KIMMDY runs.\n\n\ncmd\nFunctions for starting KIMMDY either from python or the command line.\n\n\nconfig\nRead and validate kimmdy.yml configuration files\n\n\nconstants\nComstants used throughout KIMMDY\n\n\ncoordinates\ncoordinate, topology and plumed modification functions\n\n\nkmc\nKinetic Monte Carlo (KMC) classes and functions.\n\n\nparsing\nAll read_<…> and write_<…> functions.\n\n\nplugins\nPlugin base classes and basic instances thereof.\n\n\nrecipe\nContains the Reaction Recipe, RecipeStep and RecipeCollection.\n\n\nrunmanager\nThe Runmanager is the main entry point of the program.\n\n\nschema\nHandle the schema for the config file.\n\n\ntasks\nThe tasks module holds the TaskFiles class which organizes input and\n\n\ntools\nStandalone tools that are complementary to KIMMDY.\n\n\nutils\nUtilities for building plugins, shell convenience functions and GROMACS related functions\n\n\n\n\n\n\nReaction plugins bundled with KIMMDY and the protocol to add a new reaction plugin to KIMMDY\n\n\n\nhomolysis.reaction.Homolysis\nHomolytic bond breaking leading to 2 radicals.\n\n\nhat_naive.reaction.NaiveHAT\nNaive HAT reaction, selects hydrogens at random\n\n\ndummyreaction.reaction.DummyReaction\nDummy reaction, returns empty RecipeCollection"
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+    "text": "All Options\nThe following is a list of the options that can be set in the kimmdy.yml file. It includes reactions currently available in KIMMDY as plugins. Nested options are separated by a .. * denotes an arbitrary name for a section. The key for a section is bold.\n\n\n\nTable 1: KIMMDY options\n\n\n\n\n\n\n\n\n\n\n\n\nOption\nDescription\nType\nDefault\n\n\n\n\n\ndryrun\nDon’t run the actual simulations, just print the tasks\nbool\nFalse\n\n\n\nwrite_checkpoint\nWrite checkpoints to continue a KIMMDY run from. Default True\nbool\nTrue\n\n\n\ncwd\nWorking directory. Default is current working directory\nPath\n\n\n\n\nname\nUsed for output folder if out is not specified\nstr\nkimmdy\n\n\n\nout\nOutput folder\nPath\n\n\n\n\nlog\nSettings for logging\n\n\n\n\n\nmax_tasks\nMaximum number of tasks to run. This is useful when a task in the sequence can dymanically add more tasks. 0 means no limit.\nint\n0\n\n\n\nmax_hours\nStop KIMMDY after max_hours hours. Set this lower than the limit of your HPC cluster for use with a re-submit jobscript. 0 Means no limit.\nint\n0\n\n\n\nkmc\nKMC algorithm overwrite. Should be set by the reactions, but can be changed here.\nstr\n\n\n\n\ntau_scale\nScaling parameter for tau in the extrande kmc algorithm.\nfloat\n1.0\n\n\n\ntop\nTopology file\nPath\ntopol.top\n\n\n\ngro\nCoordinate file\nPath\nconf.gro\n\n\n\nndx\nGromaxs index file\nPath\nindex.ndx\n\n\n\ngromacs_alias\nGromacs alias. e.g. gmx or mpirun gmx_mpi\nstr\ngmx\n\n\n\ngmx_mdrun_flags\nFlags passed to gmx mdrun. Default -maxh 24 -dlb yes\nstr\n-maxh 24 -dlb yes\n\n\n\nff\nForce field directory (looks for .ff in cwd if not set)\nPath\n*.ff\n\n\n\nplumed\n.dat file containing plumed config\nPath\n\n\n\n\ntpr\n.tpr file of a finished simulation for starting directly with a reaction\nPath\n\n\n\n\ntrr\n.trr file of a finished simulation for starting directly with a reaction\nPath\n\n\n\n\nmds\nSettings for MD steps, e.g. mdp files, plumed files, etc.\n\n\n\n\n\nmds.*.mdp\nMDP file for the MD step\nPath\n\n\n\n\nmds.*.use_plumed\nWhether plumed should be used for this run or not\nbool\nFalse\n\n\n\nchanger\nSettings for applying a reaction recipe\n\n\n\n\n\nchanger.coordinates.md\nMD step from the ‘mds’ section that is used for relaxation MDs\nstr\n\n\n\n\nchanger.coordinates.slow_growth\nWhether the chosen MD step is a slow growth/free-energy simulation\nbool\nFalse\n\n\n\nchanger.topology.parameterization\nParameterization scheme that is used on the topology file after changes to it\nstr\nbasic\n\n\n\nsequence\nList of tasks. Each task can be a string (the name of the task) or an object with the task name and a multiplicity mult: <int>\nSequence\n\n\n\n\nreactions\nSettings for reactions\n\n\n\n\n\nplot_rates\nPlot the reaction rates during the reactions step\nbool\nTrue\n\n\n\nsave_recipes\nSave recipes as csv during the reactions step\nbool\nTrue",
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+    "text": "Example kimmdy.yml Files\n\n\nkimmdy.yml\n\ndryrun: false\nmax_tasks: 100\nname: 'hat_tf_000'\ngromacs_alias: 'gmx'\ntop: 'Ala_out.top'\ngro: 'npt.gro'\nndx: 'index.ndx'\nmds:\n  equilibrium:\n    mdp: 'md.mdp'\n  relax:\n    mdp: 'md_slow.mdp'\nchanger:\n  coordinates:\n    md: 'relax'      \nreactions:\n  hat_reaction:\n    frequency_factor: 100000000\n    h_cutoff: 3\n    polling_rate: 1\n\nsequence:\n- equilibrium\n- mult: 2\n  tasks:\n  - equilibrium\n  - reactions",
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-    "text": "Topology modules\n\n\n\ntopology.topology\n\n\n\ntopology.ff\n\n\n\ntopology.utils\n\n\n\ntopology.atomic\nAtomic datatypes for the topology such as Atom, Bond, Angle, Dihedral, etc.\n\n\nparsing.TopologyDict\nA raw representation of a topology file returned by read_top."
+    "text": "You need an installation of python (>= 3.10) and (possibly PLUMED patched) GROMACS in your HPC environment.\nExample setup:\nsrun -t 1400:00 --mem=16000 -n20 --pty /bin/bash\nml EasyBuild\neb ./assets/Python-3.10.8.eb\nPrepare a bash script _modules.sh that loads the required modules and activates the python environment in which KIMMDY is installed.\nRun\nkimmdy --generate-jobscript\nto generate a file jobscript.sh that can be submitted to the HPC cluster.\nThis commands generates a kimmdy checkpoint and prepares the output folder. KIMMDY can then be started and re-started from the checkpoint via the jobscript, which uses\n# -c = continue, same  as --from-latest-checkpoint\nkimmdy -c",
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-    "text": "Modules\n\n\n\nanalysis\nAnalysis tools for KIMMDY runs.\n\n\ncmd\nFunctions for starting KIMMDY either from python or the command line.\n\n\nconfig\nRead and validate kimmdy.yml configuration files\n\n\nconstants\nComstants used throughout KIMMDY\n\n\ncoordinates\ncoordinate, topology and plumed modification functions\n\n\nkmc\nKinetic Monte Carlo (KMC) classes and functions.\n\n\nparsing\nAll read_<…> and write_<…> functions.\n\n\nplugins\nPlugin base classes and basic instances thereof.\n\n\nrecipe\nContains the Reaction Recipe, RecipeStep and RecipeCollection.\n\n\nrunmanager\nThe Runmanager is the main entry point of the program.\n\n\nschema\nHandle the schema for the config file.\n\n\ntasks\nThe tasks module holds the TaskFiles class which organizes input and\n\n\ntools\nStandalone tools that are complementary to KIMMDY.\n\n\nutils\nUtilities for building plugins, shell convenience functions and GROMACS related functions"
+    "text": "You need an installation of python (>= 3.10) and (possibly PLUMED patched) GROMACS in your HPC environment.\nExample setup:\nsrun -t 1400:00 --mem=16000 -n20 --pty /bin/bash\nml EasyBuild\neb ./assets/Python-3.10.8.eb\nPrepare a bash script _modules.sh that loads the required modules and activates the python environment in which KIMMDY is installed.\nRun\nkimmdy --generate-jobscript\nto generate a file jobscript.sh that can be submitted to the HPC cluster.\nThis commands generates a kimmdy checkpoint and prepares the output folder. KIMMDY can then be started and re-started from the checkpoint via the jobscript, which uses\n# -c = continue, same  as --from-latest-checkpoint\nkimmdy -c",
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-    "text": "Reaction plugins bundled with KIMMDY and the protocol to add a new reaction plugin to KIMMDY\n\n\n\nhomolysis.reaction.Homolysis\nHomolytic bond breaking leading to 2 radicals.\n\n\nhat_naive.reaction.NaiveHAT\nNaive HAT reaction, selects hydrogens at random\n\n\ndummyreaction.reaction.DummyReaction\nDummy reaction, returns empty RecipeCollection"
+    "text": "cmd\nFunctions for starting KIMMDY either from python or the command line. Other entry points such as kimmdy-analysis also live here.\n\n\n\n\n\nName\nDescription\n\n\n\n\nconfigure_logger\nConfigure logging.\n\n\nentry_point_kimmdy\nRun KIMMDY from the command line.\n\n\nget_cmdline_args\nParse command line arguments.\n\n\nkimmdy_run\nRun KIMMDY from python.\n\n\n\n\n\ncmd.configure_logger(config)\nConfigure logging.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nconfig\nConfig\nconfiguration that contains log.level and log.file\nrequired\n\n\n\n\n\n\n\ncmd.entry_point_kimmdy()\nRun KIMMDY from the command line.\nThe configuration is gathered from the input file, which is kimmdy.yml by default. See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\ncmd.get_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\ncmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False, callgraph=False)\nRun KIMMDY from python.\nAlso see See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput\nPath\nkimmdy input yml file.\nPath('kimmdy.yml')\n\n\nloglevel\nOptional[str]\nLoglevel. One of [“INFO”, “WARNING”, “MESSAGE”, “DEBUG”]\nNone\n\n\nlogfile\nOptional[Path]\nFile path of the logfile.\nNone\n\n\ncheckpoint\nstr\nFile path of a kimmdy.cpt file to restart KIMMDY from a checkpoint. If a directory is given, the file kimmdy.cpt in that directory is used.\n''\n\n\nshow_plugins\nbool\nShow available plugins and exit.\nFalse\n\n\nshow_schema_path\nbool\nPrint path to yaml schema for use with yaml-language-server e.g. in VSCode and Neovim\nFalse\n\n\ngenerate_jobscript\nbool\nInstead of running KIMMDY directly, generate at jobscript.sh for slurm HPC clusters\nFalse",
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-    "text": "coordinates\ncoordinate, topology and plumed modification functions\n\n\n\n\n\nName\nDescription\n\n\n\n\nbreak_bond_plumed\nBreak bond in plumed configuration file.\n\n\nget_explicit_MultipleDihedrals\nTakes a valid dihedral key and returns explicit\n\n\nget_explicit_or_type\nTakes an Interaction and associated key, InteractionTypes, Topology\n\n\nis_parameterized\nParameterized topology entries have c0 and c1 attributes != None\n\n\nmerge_dihedrals\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\nmerge_top_moleculetypes_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\nmerge_top_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\n\n\nplace_atom\nPlace an atom to new coords at the last time point of the trajectory\n\n\n\n\n\ncoordinates.break_bond_plumed(files, breakpair, newplumed)\nBreak bond in plumed configuration file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\n\nrequired\n\n\nbreakpair\ntuple[str, str]\n\nrequired\n\n\n\n\n\n\n\ncoordinates.get_explicit_MultipleDihedrals(dihedral_key, mol, dihedrals_in, ff, periodicity_max=6)\nTakes a valid dihedral key and returns explicit dihedral parameters for a given topology\n\n\n\ncoordinates.get_explicit_or_type(key, interaction, interaction_types, mol, periodicity='')\nTakes an Interaction and associated key, InteractionTypes, Topology and Periodicity (for dihedrals) and returns an object with the parameters of this Interaction\n\n\n\ncoordinates.is_parameterized(entry)\nParameterized topology entries have c0 and c1 attributes != None\n\n\n\ncoordinates.merge_dihedrals(dihedral_key, interactionA, interactionB, interaction_typesA, interaction_typesB, molA, molB, funct, periodicity)\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\n\ncoordinates.merge_top_moleculetypes_slow_growth(molA, molB, ff, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\n\ncoordinates.merge_top_slow_growth(topA, topB, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\nTODO: for now this assumes that only one moleculeype (the first, index 0) is of interest.\n\n\n\ncoordinates.place_atom(files, step, ttime=None)\nPlace an atom to new coords at the last time point of the trajectory"
+    "text": "Name\nDescription\n\n\n\n\nconfigure_logger\nConfigure logging.\n\n\nentry_point_kimmdy\nRun KIMMDY from the command line.\n\n\nget_cmdline_args\nParse command line arguments.\n\n\nkimmdy_run\nRun KIMMDY from python.\n\n\n\n\n\ncmd.configure_logger(config)\nConfigure logging.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nconfig\nConfig\nconfiguration that contains log.level and log.file\nrequired\n\n\n\n\n\n\n\ncmd.entry_point_kimmdy()\nRun KIMMDY from the command line.\nThe configuration is gathered from the input file, which is kimmdy.yml by default. See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\ncmd.get_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\ncmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False, callgraph=False)\nRun KIMMDY from python.\nAlso see See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput\nPath\nkimmdy input yml file.\nPath('kimmdy.yml')\n\n\nloglevel\nOptional[str]\nLoglevel. One of [“INFO”, “WARNING”, “MESSAGE”, “DEBUG”]\nNone\n\n\nlogfile\nOptional[Path]\nFile path of the logfile.\nNone\n\n\ncheckpoint\nstr\nFile path of a kimmdy.cpt file to restart KIMMDY from a checkpoint. If a directory is given, the file kimmdy.cpt in that directory is used.\n''\n\n\nshow_plugins\nbool\nShow available plugins and exit.\nFalse\n\n\nshow_schema_path\nbool\nPrint path to yaml schema for use with yaml-language-server e.g. in VSCode and Neovim\nFalse\n\n\ngenerate_jobscript\nbool\nInstead of running KIMMDY directly, generate at jobscript.sh for slurm HPC clusters\nFalse",
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-    "text": "Name\nDescription\n\n\n\n\nbreak_bond_plumed\nBreak bond in plumed configuration file.\n\n\nget_explicit_MultipleDihedrals\nTakes a valid dihedral key and returns explicit\n\n\nget_explicit_or_type\nTakes an Interaction and associated key, InteractionTypes, Topology\n\n\nis_parameterized\nParameterized topology entries have c0 and c1 attributes != None\n\n\nmerge_dihedrals\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\nmerge_top_moleculetypes_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\nmerge_top_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\n\n\nplace_atom\nPlace an atom to new coords at the last time point of the trajectory\n\n\n\n\n\ncoordinates.break_bond_plumed(files, breakpair, newplumed)\nBreak bond in plumed configuration file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\n\nrequired\n\n\nbreakpair\ntuple[str, str]\n\nrequired\n\n\n\n\n\n\n\ncoordinates.get_explicit_MultipleDihedrals(dihedral_key, mol, dihedrals_in, ff, periodicity_max=6)\nTakes a valid dihedral key and returns explicit dihedral parameters for a given topology\n\n\n\ncoordinates.get_explicit_or_type(key, interaction, interaction_types, mol, periodicity='')\nTakes an Interaction and associated key, InteractionTypes, Topology and Periodicity (for dihedrals) and returns an object with the parameters of this Interaction\n\n\n\ncoordinates.is_parameterized(entry)\nParameterized topology entries have c0 and c1 attributes != None\n\n\n\ncoordinates.merge_dihedrals(dihedral_key, interactionA, interactionB, interaction_typesA, interaction_typesB, molA, molB, funct, periodicity)\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\n\ncoordinates.merge_top_moleculetypes_slow_growth(molA, molB, ff, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\n\ncoordinates.merge_top_slow_growth(topA, topB, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\nTODO: for now this assumes that only one moleculeype (the first, index 0) is of interest.\n\n\n\ncoordinates.place_atom(files, step, ttime=None)\nPlace an atom to new coords at the last time point of the trajectory"
+    "text": "topology.atomic\nAtomic datatypes for the topology such as Atom, Bond, Angle, Dihedral, etc. The order of the fields comes from the gromacs topology file format. See gromacs manual\n\n\n\n\n\nName\nDescription\n\n\n\n\nAngle\nInformation about one angle\n\n\nAngleType\nInformation about one angletype\n\n\nAtom\nInformation about one atom\n\n\nAtomType\nInformation about one atom type\n\n\nBond\nInformation about one bond\n\n\nBondType\nInformation about one bondtype\n\n\nDihedral\nInformation about one proper or improper dihedral\n\n\nDihedralRestraint\nInformation about one dihedral restraint.\n\n\nDihedralType\nInformation about one dihedraltype\n\n\nMultipleDihedralTypes\nMultiple DihedralTypess with the same ai, aj, ak, al\n\n\nMultipleDihedrals\nMultiple Dihedrals with the same ai, aj, ak, al\n\n\nPair\nInformation about one pair\n\n\nPositionRestraint\nInformation about one position restraint.\n\n\nResidueAtomSpec\nInformation about one atom in a residue\n\n\nResidueBondSpec\nInformation about one bond in a residue\n\n\nResidueImproperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueProperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueType\nInformation about one residuetype from aminoacids.rtp\n\n\n\n\n\ntopology.atomic.Angle(ai, aj, ak, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angle\nA class containing angle information as in the angles section of the topology.\nFrom gromacs topology: ; ai aj ak funct c0 c1 c2 c3 With aj < ai < ak\n\n\n\ntopology.atomic.AngleType(i, j, k, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angletype\nA class containing angle type information as in the angletypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j k func th0 cth\n\n\n\ntopology.atomic.Atom(nr, type, resnr, residue, atom, cgnr, charge, mass=None, typeB=None, chargeB=None, massB=None, bound_to_nrs=field(default_factory=list), is_radical=False)\nInformation about one atom\nA class containing atom information as in the atoms section of the topology. An atom keeps a list of which atoms it is bound to and its radical state.\nFrom gromacs topology: ; nr type resnr residue atom cgnr charge mass typeB chargeB massB\n\n\n\ntopology.atomic.AtomType(type, id_sym, at_num, mass, charge, ptype, sigma, epsilon, id)\nInformation about one atom type\nA class containing atom type information as in the atomtypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; name at.num mass charge ptype sigma epsilon\n\n\n\ntopology.atomic.Bond(ai, aj, funct, c0=None, c1=None, c2=None, c3=None, c4=None, c5=None)\nInformation about one bond\nA class containing bond information as in the bonds section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3 c4 c5 With ai < aj\n\n\n\ntopology.atomic.BondType(i, j, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one bondtype\nA class containing bond information as in the bondtype section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j func b0 kb Where i and j are atomtypes\n\n\n\ntopology.atomic.Dihedral(ai, aj, ak, al, funct, c0=None, c1=None, periodicity='', c3=None, c4=None, c5=None)\nInformation about one proper or improper dihedral\nA class containing dihedral information as in the dihedrals section of the topology. Improper dihedrals have funct 4. Proper dihedrals have funct != 4, mostly funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity.\nFrom gromacs topology: ; ai aj ak al funct c0 c1 c2 c3 c4 c5 For proper dihedrals (funct 9): aj < ak\n\n\n\ntopology.atomic.DihedralRestraint(ai, aj, ak, al, type, phi, dphi, fc)\nInformation about one dihedral restraint.\nA class containing information as in the dihedral_restraints section of the topology.\nFrom gromacs topology: ; ai aj ak al type phi dphi fc\n\n\n\ntopology.atomic.DihedralType(i, j, k, l, id, id_sym, funct, c0, c1, periodicity, c3=None, c4=None, c5=None)\nInformation about one dihedraltype\nA class containing dihedral type information as in the dihedraltypes section of the forcefield. Improper dihedrals have funct 4. Proper dihedrals have funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity and part of the id.\nFrom gromacs version of the amber* ff: ; i j k l func phase kd pn\n\n\n\ntopology.atomic.MultipleDihedralTypes(ai, aj, ak, al, funct, dihedral_types)\nMultiple DihedralTypess with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedral_types dict is the periodicity (c2).\n\n\n\ntopology.atomic.MultipleDihedrals(ai, aj, ak, al, funct, dihedrals)\nMultiple Dihedrals with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedrals dict is the periodicity (c2).\n\n\n\ntopology.atomic.Pair(ai, aj, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one pair\nA class containing pair information as in the pair section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3\n\n\n\ntopology.atomic.PositionRestraint(ai, funct, fc, condition=None)\nInformation about one position restraint.\nA class containing information as in the position_restraints section of the topology.\nFrom gromacs topology: ; ai funct fc(x,y,z)\n\n\n\ntopology.atomic.ResidueAtomSpec(name, type, charge, cgrp)\nInformation about one atom in a residue\n; name type charge chargegroup\n\n\n\ntopology.atomic.ResidueBondSpec(atom1, atom2, b0=None, kb=None)\nInformation about one bond in a residue\n; atom1 atom2 b0 kb\n\n\n\ntopology.atomic.ResidueImproperSpec(atom1, atom2, atom3, atom4, q0, cq)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueProperSpec(atom1, atom2, atom3, atom4, q0)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueType(residue, atoms, bonds, proper_dihedrals, improper_dihedrals)\nInformation about one residuetype from aminoacids.rtp",
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-    "text": "utils\nUtilities for building plugins, shell convenience functions and GROMACS related functions\n\n\n\n\n\nName\nDescription\n\n\n\n\nTopologyAtomAddress\nAddress to an atom in the topology.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\ncheck_gmx_version\nCheck for an existing gromacs installation.\n\n\nget_atominfo_from_atomnrs\nUse topology atoms section to convert from atomnr to atomtype\n\n\nget_atomnrs_from_plumedid\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\nget_bondprm_from_atomtypes\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\nget_edissoc_from_atomnames\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\nget_gmx_dir\nReturns the path to the gromacs installation\n\n\nget_shell_stdout\nRun command in shell and capture stdout.\n\n\nmorse_transition_rate\nCalculates reaction rate constant for a bond breaking event.\n\n\nrun_gmx\nRun GROMACS command in shell.\n\n\nrun_shell_cmd\nRun command in shell.\n\n\ntruncate_sim_files\nTruncates latest trr, xtc, edr, and gro to the time to a previous\n\n\n\n\n\nutils.check_gmx_version(config)\nCheck for an existing gromacs installation.\nIf PLUMED is meant to be used it additionally checks for the keyword ‘MODIFIED’ or ‘plumed’ in the version name.\n\n\n\nutils.get_atominfo_from_atomnrs(atomnrs, top)\nUse topology atoms section to convert from atomnr to atomtype\n\n\n\nutils.get_atomnrs_from_plumedid(plumedid, plumed)\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nplumedid\nstr\nIdentifier from a plumed input file (e.g d0).\nrequired\n\n\nplumed\nPlumed_dict\nParsed plumed input file\nrequired\n\n\n\n\n\n\n\nutils.get_bondprm_from_atomtypes(atomtypes, ffbonded)\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomtypes\nlist[str]\nTwo atomtypes as defined in the respective force field\nrequired\n\n\nffbonded\ndict\nForce field ffbonded.itp file parsed through the rtp parser\nrequired\n\n\n\n\n\n\n\nutils.get_edissoc_from_atomnames(atomnames, edissoc)\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomnames\nlist[str]\nTwo atomnames as defined in the respective force field\nrequired\n\n\nedissoc\ndict\nParsed file with dissociation energies per bond between two atomtypes or elements\nrequired\n\n\n\n\n\n\n\nutils.get_gmx_dir(gromacs_alias='gmx')\nReturns the path to the gromacs installation\n\n\n\nutils.get_shell_stdout(s)\nRun command in shell and capture stdout.\n\n\n\nutils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, k_0=0.288, kT=2.479)\nCalculates reaction rate constant for a bond breaking event.\nUses the Morse potential model for this calculation. For an array of bond distances of the same bond, first calculates the forces on the bond, then the minima and maxima of the shifted Morse potential to get an energy barrier and finally a reaction rate constant using the Arrhenius equation. For intramolecular reactions, the reaction rate constant is equal to the reaction rate.\nThe calculation should be according to the derivation in the original KIMMDY paper: DOI: 10.1021/acs.jctc.9b00786\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nr_curr\nlist[float]\nBond distances for a single bond, typically from a time series.\nrequired\n\n\nr_0\nfloat\nEquilibrium bond length of the bond.\nrequired\n\n\ndissociation\n\nDissociation energy of the bond.\nrequired\n\n\nk_f\nfloat\nSpring constant of the bond.\nrequired\n\n\nk_0\nfloat\nPrefactor of the Arrhenius equation in [1/ps]. Default value from fitting averaged C_a - N data to gromacs data, see original KIMMDY paper Alternatively 1/2pi sqrt(k/m).\n0.288\n\n\nkT\nfloat\nConstant in the Arrhenius equation in GROMACS units [kJ mol-1], default for 310K.\n2.479\n\n\n\n\n\n\n\nutils.run_gmx(s, cwd=None)\nRun GROMACS command in shell.\nAdds a ‘-quiet’ flag to the command and checks the return code.\n\n\n\nutils.run_shell_cmd(s, cwd=None)\nRun command in shell.\n\n\n\nutils.truncate_sim_files(files, time, keep_tail=True)\nTruncates latest trr, xtc, edr, and gro to the time to a previous point in time.\nThe files stay in place, the truncated tail is by default kept and renamed to ‘[…xtc].tail’\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntime\nOptional[float]\nTime in ps up to which the data should be truncated.\nrequired\n\n\nfiles\nTaskFiles\nTaskFiles to get the latest files.\nrequired"
+    "text": "Name\nDescription\n\n\n\n\nAngle\nInformation about one angle\n\n\nAngleType\nInformation about one angletype\n\n\nAtom\nInformation about one atom\n\n\nAtomType\nInformation about one atom type\n\n\nBond\nInformation about one bond\n\n\nBondType\nInformation about one bondtype\n\n\nDihedral\nInformation about one proper or improper dihedral\n\n\nDihedralRestraint\nInformation about one dihedral restraint.\n\n\nDihedralType\nInformation about one dihedraltype\n\n\nMultipleDihedralTypes\nMultiple DihedralTypess with the same ai, aj, ak, al\n\n\nMultipleDihedrals\nMultiple Dihedrals with the same ai, aj, ak, al\n\n\nPair\nInformation about one pair\n\n\nPositionRestraint\nInformation about one position restraint.\n\n\nResidueAtomSpec\nInformation about one atom in a residue\n\n\nResidueBondSpec\nInformation about one bond in a residue\n\n\nResidueImproperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueProperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueType\nInformation about one residuetype from aminoacids.rtp\n\n\n\n\n\ntopology.atomic.Angle(ai, aj, ak, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angle\nA class containing angle information as in the angles section of the topology.\nFrom gromacs topology: ; ai aj ak funct c0 c1 c2 c3 With aj < ai < ak\n\n\n\ntopology.atomic.AngleType(i, j, k, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angletype\nA class containing angle type information as in the angletypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j k func th0 cth\n\n\n\ntopology.atomic.Atom(nr, type, resnr, residue, atom, cgnr, charge, mass=None, typeB=None, chargeB=None, massB=None, bound_to_nrs=field(default_factory=list), is_radical=False)\nInformation about one atom\nA class containing atom information as in the atoms section of the topology. An atom keeps a list of which atoms it is bound to and its radical state.\nFrom gromacs topology: ; nr type resnr residue atom cgnr charge mass typeB chargeB massB\n\n\n\ntopology.atomic.AtomType(type, id_sym, at_num, mass, charge, ptype, sigma, epsilon, id)\nInformation about one atom type\nA class containing atom type information as in the atomtypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; name at.num mass charge ptype sigma epsilon\n\n\n\ntopology.atomic.Bond(ai, aj, funct, c0=None, c1=None, c2=None, c3=None, c4=None, c5=None)\nInformation about one bond\nA class containing bond information as in the bonds section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3 c4 c5 With ai < aj\n\n\n\ntopology.atomic.BondType(i, j, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one bondtype\nA class containing bond information as in the bondtype section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j func b0 kb Where i and j are atomtypes\n\n\n\ntopology.atomic.Dihedral(ai, aj, ak, al, funct, c0=None, c1=None, periodicity='', c3=None, c4=None, c5=None)\nInformation about one proper or improper dihedral\nA class containing dihedral information as in the dihedrals section of the topology. Improper dihedrals have funct 4. Proper dihedrals have funct != 4, mostly funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity.\nFrom gromacs topology: ; ai aj ak al funct c0 c1 c2 c3 c4 c5 For proper dihedrals (funct 9): aj < ak\n\n\n\ntopology.atomic.DihedralRestraint(ai, aj, ak, al, type, phi, dphi, fc)\nInformation about one dihedral restraint.\nA class containing information as in the dihedral_restraints section of the topology.\nFrom gromacs topology: ; ai aj ak al type phi dphi fc\n\n\n\ntopology.atomic.DihedralType(i, j, k, l, id, id_sym, funct, c0, c1, periodicity, c3=None, c4=None, c5=None)\nInformation about one dihedraltype\nA class containing dihedral type information as in the dihedraltypes section of the forcefield. Improper dihedrals have funct 4. Proper dihedrals have funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity and part of the id.\nFrom gromacs version of the amber* ff: ; i j k l func phase kd pn\n\n\n\ntopology.atomic.MultipleDihedralTypes(ai, aj, ak, al, funct, dihedral_types)\nMultiple DihedralTypess with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedral_types dict is the periodicity (c2).\n\n\n\ntopology.atomic.MultipleDihedrals(ai, aj, ak, al, funct, dihedrals)\nMultiple Dihedrals with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedrals dict is the periodicity (c2).\n\n\n\ntopology.atomic.Pair(ai, aj, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one pair\nA class containing pair information as in the pair section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3\n\n\n\ntopology.atomic.PositionRestraint(ai, funct, fc, condition=None)\nInformation about one position restraint.\nA class containing information as in the position_restraints section of the topology.\nFrom gromacs topology: ; ai funct fc(x,y,z)\n\n\n\ntopology.atomic.ResidueAtomSpec(name, type, charge, cgrp)\nInformation about one atom in a residue\n; name type charge chargegroup\n\n\n\ntopology.atomic.ResidueBondSpec(atom1, atom2, b0=None, kb=None)\nInformation about one bond in a residue\n; atom1 atom2 b0 kb\n\n\n\ntopology.atomic.ResidueImproperSpec(atom1, atom2, atom3, atom4, q0, cq)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueProperSpec(atom1, atom2, atom3, atom4, q0)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueType(residue, atoms, bonds, proper_dihedrals, improper_dihedrals)\nInformation about one residuetype from aminoacids.rtp",
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+    "text": "config\nRead and validate kimmdy.yml configuration files and package into a parsed format for internal use.\n\n\n\n\n\nName\nDescription\n\n\n\n\nConfig\nInternal representation of the configuration generated\n\n\n\n\n\nconfig.Config(self, input_file=None, recursive_dict=None, scheme=None, section='config', logfile=None, loglevel=None)\nInternal representation of the configuration generated from the input file, which enables validation before running and computationally expensive operations.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput_file\nPath | None\nPath to the config yaml file.\nNone\n\n\nrecursive_dict\ndict | None\nFor internal use only, used in reading settings in recursively.\nNone\n\n\nscheme\ndict | None\ndict containing types and defaults for casting and validating settings.\nNone\n\n\nsection\nstr\ncurrent section e.g. to determine the level of recursion in nested configs e.g. “config”, “config.mds” or “config.reactions.homolysis”\n'config'\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nattr\nGet the value of a specific attribute.\n\n\nget_attributes\nGet a list of all attributes without hidden ones (_<…>).\n\n\n\n\n\nconfig.Config.attr(self, attribute)\nGet the value of a specific attribute. Alias for self.__getattribute__\n\n\n\nconfig.Config.get_attributes(self)\nGet a list of all attributes without hidden ones (_<…>).",
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-    "text": "Name\nDescription\n\n\n\n\ncheck_gmx_version\nCheck for an existing gromacs installation.\n\n\nget_atominfo_from_atomnrs\nUse topology atoms section to convert from atomnr to atomtype\n\n\nget_atomnrs_from_plumedid\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\nget_bondprm_from_atomtypes\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\nget_edissoc_from_atomnames\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\nget_gmx_dir\nReturns the path to the gromacs installation\n\n\nget_shell_stdout\nRun command in shell and capture stdout.\n\n\nmorse_transition_rate\nCalculates reaction rate constant for a bond breaking event.\n\n\nrun_gmx\nRun GROMACS command in shell.\n\n\nrun_shell_cmd\nRun command in shell.\n\n\ntruncate_sim_files\nTruncates latest trr, xtc, edr, and gro to the time to a previous\n\n\n\n\n\nutils.check_gmx_version(config)\nCheck for an existing gromacs installation.\nIf PLUMED is meant to be used it additionally checks for the keyword ‘MODIFIED’ or ‘plumed’ in the version name.\n\n\n\nutils.get_atominfo_from_atomnrs(atomnrs, top)\nUse topology atoms section to convert from atomnr to atomtype\n\n\n\nutils.get_atomnrs_from_plumedid(plumedid, plumed)\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nplumedid\nstr\nIdentifier from a plumed input file (e.g d0).\nrequired\n\n\nplumed\nPlumed_dict\nParsed plumed input file\nrequired\n\n\n\n\n\n\n\nutils.get_bondprm_from_atomtypes(atomtypes, ffbonded)\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomtypes\nlist[str]\nTwo atomtypes as defined in the respective force field\nrequired\n\n\nffbonded\ndict\nForce field ffbonded.itp file parsed through the rtp parser\nrequired\n\n\n\n\n\n\n\nutils.get_edissoc_from_atomnames(atomnames, edissoc)\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomnames\nlist[str]\nTwo atomnames as defined in the respective force field\nrequired\n\n\nedissoc\ndict\nParsed file with dissociation energies per bond between two atomtypes or elements\nrequired\n\n\n\n\n\n\n\nutils.get_gmx_dir(gromacs_alias='gmx')\nReturns the path to the gromacs installation\n\n\n\nutils.get_shell_stdout(s)\nRun command in shell and capture stdout.\n\n\n\nutils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, k_0=0.288, kT=2.479)\nCalculates reaction rate constant for a bond breaking event.\nUses the Morse potential model for this calculation. For an array of bond distances of the same bond, first calculates the forces on the bond, then the minima and maxima of the shifted Morse potential to get an energy barrier and finally a reaction rate constant using the Arrhenius equation. For intramolecular reactions, the reaction rate constant is equal to the reaction rate.\nThe calculation should be according to the derivation in the original KIMMDY paper: DOI: 10.1021/acs.jctc.9b00786\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nr_curr\nlist[float]\nBond distances for a single bond, typically from a time series.\nrequired\n\n\nr_0\nfloat\nEquilibrium bond length of the bond.\nrequired\n\n\ndissociation\n\nDissociation energy of the bond.\nrequired\n\n\nk_f\nfloat\nSpring constant of the bond.\nrequired\n\n\nk_0\nfloat\nPrefactor of the Arrhenius equation in [1/ps]. Default value from fitting averaged C_a - N data to gromacs data, see original KIMMDY paper Alternatively 1/2pi sqrt(k/m).\n0.288\n\n\nkT\nfloat\nConstant in the Arrhenius equation in GROMACS units [kJ mol-1], default for 310K.\n2.479\n\n\n\n\n\n\n\nutils.run_gmx(s, cwd=None)\nRun GROMACS command in shell.\nAdds a ‘-quiet’ flag to the command and checks the return code.\n\n\n\nutils.run_shell_cmd(s, cwd=None)\nRun command in shell.\n\n\n\nutils.truncate_sim_files(files, time, keep_tail=True)\nTruncates latest trr, xtc, edr, and gro to the time to a previous point in time.\nThe files stay in place, the truncated tail is by default kept and renamed to ‘[…xtc].tail’\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntime\nOptional[float]\nTime in ps up to which the data should be truncated.\nrequired\n\n\nfiles\nTaskFiles\nTaskFiles to get the latest files.\nrequired"
+    "text": "Name\nDescription\n\n\n\n\nConfig\nInternal representation of the configuration generated\n\n\n\n\n\nconfig.Config(self, input_file=None, recursive_dict=None, scheme=None, section='config', logfile=None, loglevel=None)\nInternal representation of the configuration generated from the input file, which enables validation before running and computationally expensive operations.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput_file\nPath | None\nPath to the config yaml file.\nNone\n\n\nrecursive_dict\ndict | None\nFor internal use only, used in reading settings in recursively.\nNone\n\n\nscheme\ndict | None\ndict containing types and defaults for casting and validating settings.\nNone\n\n\nsection\nstr\ncurrent section e.g. to determine the level of recursion in nested configs e.g. “config”, “config.mds” or “config.reactions.homolysis”\n'config'\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nattr\nGet the value of a specific attribute.\n\n\nget_attributes\nGet a list of all attributes without hidden ones (_<…>).\n\n\n\n\n\nconfig.Config.attr(self, attribute)\nGet the value of a specific attribute. Alias for self.__getattribute__\n\n\n\nconfig.Config.get_attributes(self)\nGet a list of all attributes without hidden ones (_<…>).",
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-    "text": "tools\nStandalone tools that are complementary to KIMMDY.\n\n\n\n\n\nName\nDescription\n\n\n\n\nbuild_examples\nBuild example directories for KIMMDY from integration tests.\n\n\nedgelist_to_dot_graph\nConvert a list of edges to a dot graph.\n\n\nentry_point_build_examples\nBuild examples from the command line.\n\n\nentry_point_remove_hydrogen\nRemove hydrogen by atom nr in a gro and topology file\n\n\nget_build_example_cmdline_args\nParse command line arguments.\n\n\nget_remove_hydrogen_cmdline_args\nparse cmdline args for remove_hydrogen\n\n\nremove_hydrogen\nRemove one hydrogen from a gro and top file to create a radical.\n\n\ntop_to_graph\nConvert a topology to a dot graph.\n\n\ntopology_to_edgelist\nConvert a topology to a list of edges for a dot graph.\n\n\nwrite_top_as_dot\nWrite a topology as a dot graph to a file.\n\n\n\n\n\ntools.build_examples(restore)\nBuild example directories for KIMMDY from integration tests.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrestore\nstr\nIf True, overwrite input files in existing example directories. If “hard”, also delete output files.\nrequired\n\n\n\n\n\n\n\ntools.edgelist_to_dot_graph(ls, overlap='true')\nConvert a list of edges to a dot graph.\n\n\n\ntools.entry_point_build_examples()\nBuild examples from the command line.\n\n\n\ntools.entry_point_remove_hydrogen()\nRemove hydrogen by atom nr in a gro and topology file\n\n\n\ntools.get_build_example_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nNamespace\nparsed command line arguments\n\n\n\n\n\n\n\ntools.get_remove_hydrogen_cmdline_args()\nparse cmdline args for remove_hydrogen\n\n\n\ntools.remove_hydrogen(gro, top, nr, parameterize, equilibrate, gmx_mdrun_flags='')\nRemove one hydrogen from a gro and top file to create a radical.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ngro\nstr\nPath to GROMACS gro file\nrequired\n\n\ntop\nstr\nPath to GROMACS top file\nrequired\n\n\nnr\nstr\nAtom number as indicated in the GROMACS gro and top file\nrequired\n\n\nparameterize\nbool\nParameterize topology with grappa after removing hydrogen.\nrequired\n\n\nequilibrate\nbool\nDo a minimization and equilibration with GROMACS. Uses mdp files from kimmdy assets.\nrequired\n\n\n\n\n\n\n\ntools.top_to_graph(top, overlap='true')\nConvert a topology to a dot graph.\nCan be used in notebooks to write a dot file and render with quarto.\n\n\n\ntools.topology_to_edgelist(top)\nConvert a topology to a list of edges for a dot graph.\n\n\n\ntools.write_top_as_dot(top, path, overlap='true')\nWrite a topology as a dot graph to a file.\nCan be used in notebooks to write a dot file and render with quarto."
+    "text": "tools\nStandalone tools that are complementary to KIMMDY.\n\n\n\n\n\nName\nDescription\n\n\n\n\nbuild_examples\nBuild example directories for KIMMDY from integration tests.\n\n\nedgelist_to_dot_graph\nConvert a list of edges to a dot graph.\n\n\nentry_point_build_examples\nBuild examples from the command line.\n\n\nentry_point_remove_hydrogen\nRemove hydrogen by atom nr in a gro and topology file\n\n\nget_build_example_cmdline_args\nParse command line arguments.\n\n\nget_remove_hydrogen_cmdline_args\nparse cmdline args for remove_hydrogen\n\n\nremove_hydrogen\nRemove one hydrogen from a gro and top file to create a radical.\n\n\ntop_to_graph\nConvert a topology to a dot graph.\n\n\ntopology_to_edgelist\nConvert a topology to a list of edges for a dot graph.\n\n\nwrite_top_as_dot\nWrite a topology as a dot graph to a file.\n\n\n\n\n\ntools.build_examples(restore)\nBuild example directories for KIMMDY from integration tests.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrestore\nstr\nIf True, overwrite input files in existing example directories. If “hard”, also delete output files.\nrequired\n\n\n\n\n\n\n\ntools.edgelist_to_dot_graph(ls, overlap='true')\nConvert a list of edges to a dot graph.\n\n\n\ntools.entry_point_build_examples()\nBuild examples from the command line.\n\n\n\ntools.entry_point_remove_hydrogen()\nRemove hydrogen by atom nr in a gro and topology file\n\n\n\ntools.get_build_example_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nNamespace\nparsed command line arguments\n\n\n\n\n\n\n\ntools.get_remove_hydrogen_cmdline_args()\nparse cmdline args for remove_hydrogen\n\n\n\ntools.remove_hydrogen(gro, top, nr, parameterize, equilibrate, gmx_mdrun_flags='')\nRemove one hydrogen from a gro and top file to create a radical.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ngro\nstr\nPath to GROMACS gro file\nrequired\n\n\ntop\nstr\nPath to GROMACS top file\nrequired\n\n\nnr\nstr\nAtom number as indicated in the GROMACS gro and top file\nrequired\n\n\nparameterize\nbool\nParameterize topology with grappa after removing hydrogen.\nrequired\n\n\nequilibrate\nbool\nDo a minimization and equilibration with GROMACS. Uses mdp files from kimmdy assets.\nrequired\n\n\n\n\n\n\n\ntools.top_to_graph(top, overlap='true')\nConvert a topology to a dot graph.\nCan be used in notebooks to write a dot file and render with quarto.\n\n\n\ntools.topology_to_edgelist(top)\nConvert a topology to a list of edges for a dot graph.\n\n\n\ntools.write_top_as_dot(top, path, overlap='true')\nWrite a topology as a dot graph to a file.\nCan be used in notebooks to write a dot file and render with quarto.",
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-    "text": "Name\nDescription\n\n\n\n\nbuild_examples\nBuild example directories for KIMMDY from integration tests.\n\n\nedgelist_to_dot_graph\nConvert a list of edges to a dot graph.\n\n\nentry_point_build_examples\nBuild examples from the command line.\n\n\nentry_point_remove_hydrogen\nRemove hydrogen by atom nr in a gro and topology file\n\n\nget_build_example_cmdline_args\nParse command line arguments.\n\n\nget_remove_hydrogen_cmdline_args\nparse cmdline args for remove_hydrogen\n\n\nremove_hydrogen\nRemove one hydrogen from a gro and top file to create a radical.\n\n\ntop_to_graph\nConvert a topology to a dot graph.\n\n\ntopology_to_edgelist\nConvert a topology to a list of edges for a dot graph.\n\n\nwrite_top_as_dot\nWrite a topology as a dot graph to a file.\n\n\n\n\n\ntools.build_examples(restore)\nBuild example directories for KIMMDY from integration tests.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrestore\nstr\nIf True, overwrite input files in existing example directories. If “hard”, also delete output files.\nrequired\n\n\n\n\n\n\n\ntools.edgelist_to_dot_graph(ls, overlap='true')\nConvert a list of edges to a dot graph.\n\n\n\ntools.entry_point_build_examples()\nBuild examples from the command line.\n\n\n\ntools.entry_point_remove_hydrogen()\nRemove hydrogen by atom nr in a gro and topology file\n\n\n\ntools.get_build_example_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nNamespace\nparsed command line arguments\n\n\n\n\n\n\n\ntools.get_remove_hydrogen_cmdline_args()\nparse cmdline args for remove_hydrogen\n\n\n\ntools.remove_hydrogen(gro, top, nr, parameterize, equilibrate, gmx_mdrun_flags='')\nRemove one hydrogen from a gro and top file to create a radical.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ngro\nstr\nPath to GROMACS gro file\nrequired\n\n\ntop\nstr\nPath to GROMACS top file\nrequired\n\n\nnr\nstr\nAtom number as indicated in the GROMACS gro and top file\nrequired\n\n\nparameterize\nbool\nParameterize topology with grappa after removing hydrogen.\nrequired\n\n\nequilibrate\nbool\nDo a minimization and equilibration with GROMACS. Uses mdp files from kimmdy assets.\nrequired\n\n\n\n\n\n\n\ntools.top_to_graph(top, overlap='true')\nConvert a topology to a dot graph.\nCan be used in notebooks to write a dot file and render with quarto.\n\n\n\ntools.topology_to_edgelist(top)\nConvert a topology to a list of edges for a dot graph.\n\n\n\ntools.write_top_as_dot(top, path, overlap='true')\nWrite a topology as a dot graph to a file.\nCan be used in notebooks to write a dot file and render with quarto."
+    "text": "Name\nDescription\n\n\n\n\nbuild_examples\nBuild example directories for KIMMDY from integration tests.\n\n\nedgelist_to_dot_graph\nConvert a list of edges to a dot graph.\n\n\nentry_point_build_examples\nBuild examples from the command line.\n\n\nentry_point_remove_hydrogen\nRemove hydrogen by atom nr in a gro and topology file\n\n\nget_build_example_cmdline_args\nParse command line arguments.\n\n\nget_remove_hydrogen_cmdline_args\nparse cmdline args for remove_hydrogen\n\n\nremove_hydrogen\nRemove one hydrogen from a gro and top file to create a radical.\n\n\ntop_to_graph\nConvert a topology to a dot graph.\n\n\ntopology_to_edgelist\nConvert a topology to a list of edges for a dot graph.\n\n\nwrite_top_as_dot\nWrite a topology as a dot graph to a file.\n\n\n\n\n\ntools.build_examples(restore)\nBuild example directories for KIMMDY from integration tests.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrestore\nstr\nIf True, overwrite input files in existing example directories. If “hard”, also delete output files.\nrequired\n\n\n\n\n\n\n\ntools.edgelist_to_dot_graph(ls, overlap='true')\nConvert a list of edges to a dot graph.\n\n\n\ntools.entry_point_build_examples()\nBuild examples from the command line.\n\n\n\ntools.entry_point_remove_hydrogen()\nRemove hydrogen by atom nr in a gro and topology file\n\n\n\ntools.get_build_example_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nNamespace\nparsed command line arguments\n\n\n\n\n\n\n\ntools.get_remove_hydrogen_cmdline_args()\nparse cmdline args for remove_hydrogen\n\n\n\ntools.remove_hydrogen(gro, top, nr, parameterize, equilibrate, gmx_mdrun_flags='')\nRemove one hydrogen from a gro and top file to create a radical.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ngro\nstr\nPath to GROMACS gro file\nrequired\n\n\ntop\nstr\nPath to GROMACS top file\nrequired\n\n\nnr\nstr\nAtom number as indicated in the GROMACS gro and top file\nrequired\n\n\nparameterize\nbool\nParameterize topology with grappa after removing hydrogen.\nrequired\n\n\nequilibrate\nbool\nDo a minimization and equilibration with GROMACS. Uses mdp files from kimmdy assets.\nrequired\n\n\n\n\n\n\n\ntools.top_to_graph(top, overlap='true')\nConvert a topology to a dot graph.\nCan be used in notebooks to write a dot file and render with quarto.\n\n\n\ntools.topology_to_edgelist(top)\nConvert a topology to a list of edges for a dot graph.\n\n\n\ntools.write_top_as_dot(top, path, overlap='true')\nWrite a topology as a dot graph to a file.\nCan be used in notebooks to write a dot file and render with quarto.",
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-    "text": "topology.atomic\nAtomic datatypes for the topology such as Atom, Bond, Angle, Dihedral, etc. The order of the fields comes from the gromacs topology file format. See gromacs manual\n\n\n\n\n\nName\nDescription\n\n\n\n\nAngle\nInformation about one angle\n\n\nAngleType\nInformation about one angletype\n\n\nAtom\nInformation about one atom\n\n\nAtomType\nInformation about one atom type\n\n\nBond\nInformation about one bond\n\n\nBondType\nInformation about one bondtype\n\n\nDihedral\nInformation about one proper or improper dihedral\n\n\nDihedralRestraint\nInformation about one dihedral restraint.\n\n\nDihedralType\nInformation about one dihedraltype\n\n\nMultipleDihedralTypes\nMultiple DihedralTypess with the same ai, aj, ak, al\n\n\nMultipleDihedrals\nMultiple Dihedrals with the same ai, aj, ak, al\n\n\nPair\nInformation about one pair\n\n\nPositionRestraint\nInformation about one position restraint.\n\n\nResidueAtomSpec\nInformation about one atom in a residue\n\n\nResidueBondSpec\nInformation about one bond in a residue\n\n\nResidueImproperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueProperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueType\nInformation about one residuetype from aminoacids.rtp\n\n\n\n\n\ntopology.atomic.Angle(ai, aj, ak, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angle\nA class containing angle information as in the angles section of the topology.\nFrom gromacs topology: ; ai aj ak funct c0 c1 c2 c3 With aj < ai < ak\n\n\n\ntopology.atomic.AngleType(i, j, k, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angletype\nA class containing angle type information as in the angletypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j k func th0 cth\n\n\n\ntopology.atomic.Atom(nr, type, resnr, residue, atom, cgnr, charge, mass=None, typeB=None, chargeB=None, massB=None, bound_to_nrs=field(default_factory=list), is_radical=False)\nInformation about one atom\nA class containing atom information as in the atoms section of the topology. An atom keeps a list of which atoms it is bound to and its radical state.\nFrom gromacs topology: ; nr type resnr residue atom cgnr charge mass typeB chargeB massB\n\n\n\ntopology.atomic.AtomType(type, id_sym, at_num, mass, charge, ptype, sigma, epsilon, id)\nInformation about one atom type\nA class containing atom type information as in the atomtypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; name at.num mass charge ptype sigma epsilon\n\n\n\ntopology.atomic.Bond(ai, aj, funct, c0=None, c1=None, c2=None, c3=None, c4=None, c5=None)\nInformation about one bond\nA class containing bond information as in the bonds section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3 c4 c5 With ai < aj\n\n\n\ntopology.atomic.BondType(i, j, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one bondtype\nA class containing bond information as in the bondtype section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j func b0 kb Where i and j are atomtypes\n\n\n\ntopology.atomic.Dihedral(ai, aj, ak, al, funct, c0=None, c1=None, periodicity='', c3=None, c4=None, c5=None)\nInformation about one proper or improper dihedral\nA class containing dihedral information as in the dihedrals section of the topology. Improper dihedrals have funct 4. Proper dihedrals have funct != 4, mostly funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity.\nFrom gromacs topology: ; ai aj ak al funct c0 c1 c2 c3 c4 c5 For proper dihedrals (funct 9): aj < ak\n\n\n\ntopology.atomic.DihedralRestraint(ai, aj, ak, al, type, phi, dphi, fc)\nInformation about one dihedral restraint.\nA class containing information as in the dihedral_restraints section of the topology.\nFrom gromacs topology: ; ai aj ak al type phi dphi fc\n\n\n\ntopology.atomic.DihedralType(i, j, k, l, id, id_sym, funct, c0, c1, periodicity, c3=None, c4=None, c5=None)\nInformation about one dihedraltype\nA class containing dihedral type information as in the dihedraltypes section of the forcefield. Improper dihedrals have funct 4. Proper dihedrals have funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity and part of the id.\nFrom gromacs version of the amber* ff: ; i j k l func phase kd pn\n\n\n\ntopology.atomic.MultipleDihedralTypes(ai, aj, ak, al, funct, dihedral_types)\nMultiple DihedralTypess with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedral_types dict is the periodicity (c2).\n\n\n\ntopology.atomic.MultipleDihedrals(ai, aj, ak, al, funct, dihedrals)\nMultiple Dihedrals with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedrals dict is the periodicity (c2).\n\n\n\ntopology.atomic.Pair(ai, aj, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one pair\nA class containing pair information as in the pair section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3\n\n\n\ntopology.atomic.PositionRestraint(ai, funct, fc, condition=None)\nInformation about one position restraint.\nA class containing information as in the position_restraints section of the topology.\nFrom gromacs topology: ; ai funct fc(x,y,z)\n\n\n\ntopology.atomic.ResidueAtomSpec(name, type, charge, cgrp)\nInformation about one atom in a residue\n; name type charge chargegroup\n\n\n\ntopology.atomic.ResidueBondSpec(atom1, atom2, b0=None, kb=None)\nInformation about one bond in a residue\n; atom1 atom2 b0 kb\n\n\n\ntopology.atomic.ResidueImproperSpec(atom1, atom2, atom3, atom4, q0, cq)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueProperSpec(atom1, atom2, atom3, atom4, q0)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueType(residue, atoms, bonds, proper_dihedrals, improper_dihedrals)\nInformation about one residuetype from aminoacids.rtp"
+    "text": "coordinates\ncoordinate, topology and plumed modification functions\n\n\n\n\n\nName\nDescription\n\n\n\n\nbreak_bond_plumed\nBreak bond in plumed configuration file.\n\n\nget_explicit_MultipleDihedrals\nTakes a valid dihedral key and returns explicit\n\n\nget_explicit_or_type\nTakes an Interaction and associated key, InteractionTypes, Topology\n\n\nis_parameterized\nParameterized topology entries have c0 and c1 attributes != None\n\n\nmerge_dihedrals\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\nmerge_top_moleculetypes_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\nmerge_top_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\n\n\nplace_atom\nPlace an atom to new coords at the last time point of the trajectory\n\n\n\n\n\ncoordinates.break_bond_plumed(files, breakpair, newplumed)\nBreak bond in plumed configuration file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\n\nrequired\n\n\nbreakpair\ntuple[str, str]\n\nrequired\n\n\n\n\n\n\n\ncoordinates.get_explicit_MultipleDihedrals(dihedral_key, mol, dihedrals_in, ff, periodicity_max=6)\nTakes a valid dihedral key and returns explicit dihedral parameters for a given topology\n\n\n\ncoordinates.get_explicit_or_type(key, interaction, interaction_types, mol, periodicity='')\nTakes an Interaction and associated key, InteractionTypes, Topology and Periodicity (for dihedrals) and returns an object with the parameters of this Interaction\n\n\n\ncoordinates.is_parameterized(entry)\nParameterized topology entries have c0 and c1 attributes != None\n\n\n\ncoordinates.merge_dihedrals(dihedral_key, interactionA, interactionB, interaction_typesA, interaction_typesB, molA, molB, funct, periodicity)\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\n\ncoordinates.merge_top_moleculetypes_slow_growth(molA, molB, ff, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\n\ncoordinates.merge_top_slow_growth(topA, topB, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\nTODO: for now this assumes that only one moleculeype (the first, index 0) is of interest.\n\n\n\ncoordinates.place_atom(files, step, ttime=None)\nPlace an atom to new coords at the last time point of the trajectory",
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-    "text": "Name\nDescription\n\n\n\n\nAngle\nInformation about one angle\n\n\nAngleType\nInformation about one angletype\n\n\nAtom\nInformation about one atom\n\n\nAtomType\nInformation about one atom type\n\n\nBond\nInformation about one bond\n\n\nBondType\nInformation about one bondtype\n\n\nDihedral\nInformation about one proper or improper dihedral\n\n\nDihedralRestraint\nInformation about one dihedral restraint.\n\n\nDihedralType\nInformation about one dihedraltype\n\n\nMultipleDihedralTypes\nMultiple DihedralTypess with the same ai, aj, ak, al\n\n\nMultipleDihedrals\nMultiple Dihedrals with the same ai, aj, ak, al\n\n\nPair\nInformation about one pair\n\n\nPositionRestraint\nInformation about one position restraint.\n\n\nResidueAtomSpec\nInformation about one atom in a residue\n\n\nResidueBondSpec\nInformation about one bond in a residue\n\n\nResidueImproperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueProperSpec\nInformation about one imroper dihedral in a residue\n\n\nResidueType\nInformation about one residuetype from aminoacids.rtp\n\n\n\n\n\ntopology.atomic.Angle(ai, aj, ak, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angle\nA class containing angle information as in the angles section of the topology.\nFrom gromacs topology: ; ai aj ak funct c0 c1 c2 c3 With aj < ai < ak\n\n\n\ntopology.atomic.AngleType(i, j, k, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one angletype\nA class containing angle type information as in the angletypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j k func th0 cth\n\n\n\ntopology.atomic.Atom(nr, type, resnr, residue, atom, cgnr, charge, mass=None, typeB=None, chargeB=None, massB=None, bound_to_nrs=field(default_factory=list), is_radical=False)\nInformation about one atom\nA class containing atom information as in the atoms section of the topology. An atom keeps a list of which atoms it is bound to and its radical state.\nFrom gromacs topology: ; nr type resnr residue atom cgnr charge mass typeB chargeB massB\n\n\n\ntopology.atomic.AtomType(type, id_sym, at_num, mass, charge, ptype, sigma, epsilon, id)\nInformation about one atom type\nA class containing atom type information as in the atomtypes section of the forcefield.\nFrom gromacs version of the amber* ff: ; name at.num mass charge ptype sigma epsilon\n\n\n\ntopology.atomic.Bond(ai, aj, funct, c0=None, c1=None, c2=None, c3=None, c4=None, c5=None)\nInformation about one bond\nA class containing bond information as in the bonds section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3 c4 c5 With ai < aj\n\n\n\ntopology.atomic.BondType(i, j, id, id_sym, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one bondtype\nA class containing bond information as in the bondtype section of the forcefield.\nFrom gromacs version of the amber* ff: ; i j func b0 kb Where i and j are atomtypes\n\n\n\ntopology.atomic.Dihedral(ai, aj, ak, al, funct, c0=None, c1=None, periodicity='', c3=None, c4=None, c5=None)\nInformation about one proper or improper dihedral\nA class containing dihedral information as in the dihedrals section of the topology. Improper dihedrals have funct 4. Proper dihedrals have funct != 4, mostly funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity.\nFrom gromacs topology: ; ai aj ak al funct c0 c1 c2 c3 c4 c5 For proper dihedrals (funct 9): aj < ak\n\n\n\ntopology.atomic.DihedralRestraint(ai, aj, ak, al, type, phi, dphi, fc)\nInformation about one dihedral restraint.\nA class containing information as in the dihedral_restraints section of the topology.\nFrom gromacs topology: ; ai aj ak al type phi dphi fc\n\n\n\ntopology.atomic.DihedralType(i, j, k, l, id, id_sym, funct, c0, c1, periodicity, c3=None, c4=None, c5=None)\nInformation about one dihedraltype\nA class containing dihedral type information as in the dihedraltypes section of the forcefield. Improper dihedrals have funct 4. Proper dihedrals have funct 9.\nNote that proper dihedrals of type 9 can be defined multiple times, for different periodicities. This is why would-be parameter c2 is called periodicity and part of the id.\nFrom gromacs version of the amber* ff: ; i j k l func phase kd pn\n\n\n\ntopology.atomic.MultipleDihedralTypes(ai, aj, ak, al, funct, dihedral_types)\nMultiple DihedralTypess with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedral_types dict is the periodicity (c2).\n\n\n\ntopology.atomic.MultipleDihedrals(ai, aj, ak, al, funct, dihedrals)\nMultiple Dihedrals with the same ai, aj, ak, al but different periodicities. funct should always be “9” when the length of dihedrals is > 1. The key of the dihedrals dict is the periodicity (c2).\n\n\n\ntopology.atomic.Pair(ai, aj, funct, c0=None, c1=None, c2=None, c3=None)\nInformation about one pair\nA class containing pair information as in the pair section of the topology.\nFrom gromacs topology: ; ai aj funct c0 c1 c2 c3\n\n\n\ntopology.atomic.PositionRestraint(ai, funct, fc, condition=None)\nInformation about one position restraint.\nA class containing information as in the position_restraints section of the topology.\nFrom gromacs topology: ; ai funct fc(x,y,z)\n\n\n\ntopology.atomic.ResidueAtomSpec(name, type, charge, cgrp)\nInformation about one atom in a residue\n; name type charge chargegroup\n\n\n\ntopology.atomic.ResidueBondSpec(atom1, atom2, b0=None, kb=None)\nInformation about one bond in a residue\n; atom1 atom2 b0 kb\n\n\n\ntopology.atomic.ResidueImproperSpec(atom1, atom2, atom3, atom4, q0, cq)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueProperSpec(atom1, atom2, atom3, atom4, q0)\nInformation about one imroper dihedral in a residue\n; atom1 atom2 atom3 atom4 q0 cq\n\n\n\ntopology.atomic.ResidueType(residue, atoms, bonds, proper_dihedrals, improper_dihedrals)\nInformation about one residuetype from aminoacids.rtp"
+    "text": "Name\nDescription\n\n\n\n\nbreak_bond_plumed\nBreak bond in plumed configuration file.\n\n\nget_explicit_MultipleDihedrals\nTakes a valid dihedral key and returns explicit\n\n\nget_explicit_or_type\nTakes an Interaction and associated key, InteractionTypes, Topology\n\n\nis_parameterized\nParameterized topology entries have c0 and c1 attributes != None\n\n\nmerge_dihedrals\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\nmerge_top_moleculetypes_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\nmerge_top_slow_growth\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\n\n\nplace_atom\nPlace an atom to new coords at the last time point of the trajectory\n\n\n\n\n\ncoordinates.break_bond_plumed(files, breakpair, newplumed)\nBreak bond in plumed configuration file.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\n\nrequired\n\n\nbreakpair\ntuple[str, str]\n\nrequired\n\n\n\n\n\n\n\ncoordinates.get_explicit_MultipleDihedrals(dihedral_key, mol, dihedrals_in, ff, periodicity_max=6)\nTakes a valid dihedral key and returns explicit dihedral parameters for a given topology\n\n\n\ncoordinates.get_explicit_or_type(key, interaction, interaction_types, mol, periodicity='')\nTakes an Interaction and associated key, InteractionTypes, Topology and Periodicity (for dihedrals) and returns an object with the parameters of this Interaction\n\n\n\ncoordinates.is_parameterized(entry)\nParameterized topology entries have c0 and c1 attributes != None\n\n\n\ncoordinates.merge_dihedrals(dihedral_key, interactionA, interactionB, interaction_typesA, interaction_typesB, molA, molB, funct, periodicity)\nMerge one to two Dihedrals or -Types into a Dihedral in free-energy syntax\n\n\n\ncoordinates.merge_top_moleculetypes_slow_growth(molA, molB, ff, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation\n\n\n\ncoordinates.merge_top_slow_growth(topA, topB, focus_nr=None)\nTakes two Topologies and joins them for a smooth free-energy like parameter transition simulation.\nTODO: for now this assumes that only one moleculeype (the first, index 0) is of interest.\n\n\n\ncoordinates.place_atom(files, step, ttime=None)\nPlace an atom to new coords at the last time point of the trajectory",
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-    "text": "config\nRead and validate kimmdy.yml configuration files and package into a parsed format for internal use.\n\n\n\n\n\nName\nDescription\n\n\n\n\nConfig\nInternal representation of the configuration generated\n\n\n\n\n\nconfig.Config(self, input_file=None, recursive_dict=None, scheme=None, section='config', logfile=None, loglevel=None)\nInternal representation of the configuration generated from the input file, which enables validation before running and computationally expensive operations.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput_file\nPath | None\nPath to the config yaml file.\nNone\n\n\nrecursive_dict\ndict | None\nFor internal use only, used in reading settings in recursively.\nNone\n\n\nscheme\ndict | None\ndict containing types and defaults for casting and validating settings.\nNone\n\n\nsection\nstr\ncurrent section e.g. to determine the level of recursion in nested configs e.g. “config”, “config.mds” or “config.reactions.homolysis”\n'config'\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nattr\nGet the value of a specific attribute.\n\n\nget_attributes\nGet a list of all attributes without hidden ones (_<…>).\n\n\n\n\n\nconfig.Config.attr(attribute)\nGet the value of a specific attribute. Alias for self.__getattribute__\n\n\n\nconfig.Config.get_attributes()\nGet a list of all attributes without hidden ones (_<…>)."
+    "text": "recipe\nContains the Reaction Recipe, RecipeStep and RecipeCollection.\n\n\n\n\n\nName\nDescription\n\n\n\n\nBind\nChange topology to form a bond\n\n\nBondOperation\nHandle a bond operation on the recipe step.\n\n\nBreak\nChange topology to break a bond\n\n\nPlace\nChange topology and/or coordinates to place an atom.\n\n\nRecipe\nA reaction path defined by one series of RecipeSteps.\n\n\nRecipeCollection\nA RecipeCollection encompasses a number of reaction paths.\n\n\nRecipeStep\nBase class for all RecipeSteps.\n\n\nRelax\nStart a relaxation MD.\n\n\n\n\n\nrecipe.Bind()\nChange topology to form a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.BondOperation(atom_ix_1, atom_ix_2, atom_id_1, atom_id_2, _atom_ix_1=field(init=False, repr=False, default=None), _atom_ix_2=field(init=False, repr=False, default=None))\nHandle a bond operation on the recipe step.\nThis class takes in either zero-based indices or one-base IDs for two atoms\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nValueError\nIf neither an index nor an ID is provided for any of the atoms.\n\n\n\n\n\n\nInternally, this class stores the atom indices and converts IDs to indices as needed.\n\n\n\n\nrecipe.Break()\nChange topology to break a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.Place(new_coords, ix_to_place, id_to_place, _ix_to_place=field(init=False, repr=False, default=None))\nChange topology and/or coordinates to place an atom.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nnew_coords\ntuple[float, float, float]\nNew xyz coordinates for atom to place to. Valid for the end point of the recipe timespan.\nrequired\n\n\nix_to_place\nint\nIndex of atom to place. 0-based.\nrequired\n\n\nid_to_place\nstr\nIndex of atom to place. 1-based\nrequired\n\n\n\n\n\n\n\nrecipe.Recipe(recipe_steps, rates, timespans)\nA reaction path defined by one series of RecipeSteps. Defines everything necessart to build the product state from the educt state.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_steps\nlist[RecipeStep]\nSingle sequence of RecipeSteps to build product\nrequired\n\n\nrates\nlist[float]\nReaction rates corresponding 1:1 to timespans.\nrequired\n\n\ntimespans\nlist[list[float, float]]\nList of half-open timespans (t1, t2] in ps, at which this rate is valid. Recipe steps which change the coordinates only need to be applicable at the first time in the interval. Must have same number of timespans as rates. t1 can equal t2 for the last frame.\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\ncalc_averages\nCalulate average rates over some window size\n\n\ncheck_consistency\nRun consistency checks for correct size of variables\n\n\ncombine_with\nCombines this Recipe with another with the same RecipeSteps.\n\n\n\n\n\nrecipe.Recipe.calc_averages(self, window_size)\nCalulate average rates over some window size\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nwindow_size\nint\nSize of the window to average over, -1 to average over whole available range.\nrequired\n\n\n\n\n\n\n\nrecipe.Recipe.check_consistency(self)\nRun consistency checks for correct size of variables\n\n\n\nrecipe.Recipe.combine_with(self, other)\nCombines this Recipe with another with the same RecipeSteps.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nother\nRecipe\n\nrequired\n\n\n\n\n\n\n\n\n\nrecipe.RecipeCollection(recipes)\nA RecipeCollection encompasses a number of reaction paths. They can originate from multiple reaction plugins, but do not need to.\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nunique_recipes_ixs\nList of lists binning the old recipe indices and maps to the new recipes list.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\naggregate_reactions\nCombines reactions having the same sequence of RecipeSteps.\n\n\ncalc_cumprob\nCalculate cumulative probability of all contained recipe steps.\n\n\ncalc_ratesum\nCalculate the sum of rates over all timesteps\n\n\nfrom_csv\nCreate a RecipeCollection object from a CSV file\n\n\nplot\nPlot reaction rates over time\n\n\nto_csv\nWrite a ReactionResult as defined in the reaction module to a csv file\n\n\n\n\n\nrecipe.RecipeCollection.aggregate_reactions(self)\nCombines reactions having the same sequence of RecipeSteps.\n\n\n\nrecipe.RecipeCollection.calc_cumprob(self)\nCalculate cumulative probability of all contained recipe steps. Sums up to 1 over all recipes. Assumes constant rate for given timespan and rate zero otherwise.\n\n\n\nrecipe.RecipeCollection.calc_ratesum(self)\nCalculate the sum of rates over all timesteps\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nboarders\nflat list containing times of rate changes marking the boarders of the windows\n\n\nrate_windows\nflat list containing all rates in between the boarders. Each window is orderd as in recipe_windows\n\n\nrecipe_windows\nflat list containing the recipes of the corresponding window. Each window is orderd as in rate_windows\n\n\n\n\n\n\n\nrecipe.RecipeCollection.from_csv(cls, path)\nCreate a RecipeCollection object from a CSV file Returns the recipe collection and a single recipe that was picked, otherwise None\n\n\n\nrecipe.RecipeCollection.plot(self, outfile, highlight_r=None, highlight_t=None)\nPlot reaction rates over time\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\noutfile\nPath\nWhere to save the plot, must have compatible suffix.\nrequired\n\n\nhighlight_r\nRecipe\nRecipe to highlight, by default None\nNone\n\n\nhighlight_t\nfloat\nTime at which the reactions starts\nNone\n\n\n\n\n\n\n\nrecipe.RecipeCollection.to_csv(self, path, picked_recipe=None)\nWrite a ReactionResult as defined in the reaction module to a csv file\n\n\n\n\n\nrecipe.RecipeStep()\nBase class for all RecipeSteps. 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-    "text": "Name\nDescription\n\n\n\n\nConfig\nInternal representation of the configuration generated\n\n\n\n\n\nconfig.Config(self, input_file=None, recursive_dict=None, scheme=None, section='config', logfile=None, loglevel=None)\nInternal representation of the configuration generated from the input file, which enables validation before running and computationally expensive operations.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput_file\nPath | None\nPath to the config yaml file.\nNone\n\n\nrecursive_dict\ndict | None\nFor internal use only, used in reading settings in recursively.\nNone\n\n\nscheme\ndict | None\ndict containing types and defaults for casting and validating settings.\nNone\n\n\nsection\nstr\ncurrent section e.g. to determine the level of recursion in nested configs e.g. “config”, “config.mds” or “config.reactions.homolysis”\n'config'\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nattr\nGet the value of a specific attribute.\n\n\nget_attributes\nGet a list of all attributes without hidden ones (_<…>).\n\n\n\n\n\nconfig.Config.attr(attribute)\nGet the value of a specific attribute. Alias for self.__getattribute__\n\n\n\nconfig.Config.get_attributes()\nGet a list of all attributes without hidden ones (_<…>)."
+    "text": "Name\nDescription\n\n\n\n\nBind\nChange topology to form a bond\n\n\nBondOperation\nHandle a bond operation on the recipe step.\n\n\nBreak\nChange topology to break a bond\n\n\nPlace\nChange topology and/or coordinates to place an atom.\n\n\nRecipe\nA reaction path defined by one series of RecipeSteps.\n\n\nRecipeCollection\nA RecipeCollection encompasses a number of reaction paths.\n\n\nRecipeStep\nBase class for all RecipeSteps.\n\n\nRelax\nStart a relaxation MD.\n\n\n\n\n\nrecipe.Bind()\nChange topology to form a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.BondOperation(atom_ix_1, atom_ix_2, atom_id_1, atom_id_2, _atom_ix_1=field(init=False, repr=False, default=None), _atom_ix_2=field(init=False, repr=False, default=None))\nHandle a bond operation on the recipe step.\nThis class takes in either zero-based indices or one-base IDs for two atoms\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nValueError\nIf neither an index nor an ID is provided for any of the atoms.\n\n\n\n\n\n\nInternally, this class stores the atom indices and converts IDs to indices as needed.\n\n\n\n\nrecipe.Break()\nChange topology to break a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.Place(new_coords, ix_to_place, id_to_place, _ix_to_place=field(init=False, repr=False, default=None))\nChange topology and/or coordinates to place an atom.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nnew_coords\ntuple[float, float, float]\nNew xyz coordinates for atom to place to. Valid for the end point of the recipe timespan.\nrequired\n\n\nix_to_place\nint\nIndex of atom to place. 0-based.\nrequired\n\n\nid_to_place\nstr\nIndex of atom to place. 1-based\nrequired\n\n\n\n\n\n\n\nrecipe.Recipe(recipe_steps, rates, timespans)\nA reaction path defined by one series of RecipeSteps. Defines everything necessart to build the product state from the educt state.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_steps\nlist[RecipeStep]\nSingle sequence of RecipeSteps to build product\nrequired\n\n\nrates\nlist[float]\nReaction rates corresponding 1:1 to timespans.\nrequired\n\n\ntimespans\nlist[list[float, float]]\nList of half-open timespans (t1, t2] in ps, at which this rate is valid. Recipe steps which change the coordinates only need to be applicable at the first time in the interval. 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-    "text": "analysis\nAnalysis tools for KIMMDY runs. For command line usage, run kimmdy-analysis -h.\n\n\n\n\n\nName\nDescription\n\n\n\n\nconcat_traj\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory.\n\n\nentry_point_analysis\nAnalyse existing KIMMDY runs.\n\n\nget_analysis_cmdline_args\nParse command line arguments.\n\n\nget_analysis_dir\nGet analysis directory for a KIMMDY run.\n\n\nget_step_directories\ncreate list of subdirectories that match the steps.\n\n\nplot_energy\nPlot GROMACS energy for a KIMMDY run.\n\n\nplot_rates\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\nplot_runtime\nPlot runtime of all tasks.\n\n\nradical_population\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nanalysis.concat_traj(dir, steps, open_vmd=False)\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory. The concatenated trajectory is centered and pbc corrected.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\nrequired\n\n\nopen_vmd\nbool\nOpen concatenated trajectory in VMD\nFalse\n\n\n\n\n\n\n\nanalysis.entry_point_analysis()\nAnalyse existing KIMMDY runs.\n\n\n\nanalysis.get_analysis_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\nanalysis.get_analysis_dir(dir)\nGet analysis directory for a KIMMDY run.\nCreates the directory if it does not exist.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nPath to analysis directory\n\n\n\n\n\n\n\n\nanalysis.get_step_directories(dir, steps='all')\ncreate list of subdirectories that match the steps. If steps is “all”, all subdirectories are returned.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\n'all'\n\n\n\n\n\n\n\nanalysis.plot_energy(dir, steps, terms, open_plot=False)\nPlot GROMACS energy for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\nrequired\n\n\nterms\nlist[str]\nTerms from gmx energy that will be plotted. Uses ‘Potential’ by default.\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.plot_rates(dir)\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\nanalysis.plot_runtime(dir, md_tasks, datefmt, open_plot=False)\nPlot runtime of all tasks.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\nmd_tasks\nlist\nNames of MD tasks to color\nrequired\n\n\ndatefmt\nstr\nDate format in the KIMMDY logfile\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.radical_population(dir, steps='all', select_atoms='protein', open_plot=False, open_vmd=False)\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nKIMMDY run directory to be analysed.\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\n'all'\n\n\nselect_atoms\nstr\nAtoms chosen for radical population analysis, default is protein (uses MDAnalysis selection syntax)\n'protein'\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\nopen_vmd\nbool\nOpen a pdb in VMD with the radical occupation as B-factors.\nFalse"
+    "text": "constants\nComstants used throughout KIMMDY\n\n\n\n\n\nName\nDescription\n\n\n\n\nATOMTYPE_BONDORDER\nTo determin if an atom is a radical.\n\n\nATOMTYPE_BONDORDER_FLAT\nTo determin if an atom is a radical.",
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-    "text": "Name\nDescription\n\n\n\n\nconcat_traj\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory.\n\n\nentry_point_analysis\nAnalyse existing KIMMDY runs.\n\n\nget_analysis_cmdline_args\nParse command line arguments.\n\n\nget_analysis_dir\nGet analysis directory for a KIMMDY run.\n\n\nget_step_directories\ncreate list of subdirectories that match the steps.\n\n\nplot_energy\nPlot GROMACS energy for a KIMMDY run.\n\n\nplot_rates\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\nplot_runtime\nPlot runtime of all tasks.\n\n\nradical_population\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nanalysis.concat_traj(dir, steps, open_vmd=False)\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory. The concatenated trajectory is centered and pbc corrected.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\nrequired\n\n\nopen_vmd\nbool\nOpen concatenated trajectory in VMD\nFalse\n\n\n\n\n\n\n\nanalysis.entry_point_analysis()\nAnalyse existing KIMMDY runs.\n\n\n\nanalysis.get_analysis_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\nanalysis.get_analysis_dir(dir)\nGet analysis directory for a KIMMDY run.\nCreates the directory if it does not exist.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nPath to analysis directory\n\n\n\n\n\n\n\n\nanalysis.get_step_directories(dir, steps='all')\ncreate list of subdirectories that match the steps. If steps is “all”, all subdirectories are returned.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\n'all'\n\n\n\n\n\n\n\nanalysis.plot_energy(dir, steps, terms, open_plot=False)\nPlot GROMACS energy for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\nrequired\n\n\nterms\nlist[str]\nTerms from gmx energy that will be plotted. Uses ‘Potential’ by default.\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.plot_rates(dir)\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\nanalysis.plot_runtime(dir, md_tasks, datefmt, open_plot=False)\nPlot runtime of all tasks.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\nmd_tasks\nlist\nNames of MD tasks to color\nrequired\n\n\ndatefmt\nstr\nDate format in the KIMMDY logfile\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.radical_population(dir, steps='all', select_atoms='protein', open_plot=False, open_vmd=False)\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nKIMMDY run directory to be analysed.\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\n'all'\n\n\nselect_atoms\nstr\nAtoms chosen for radical population analysis, default is protein (uses MDAnalysis selection syntax)\n'protein'\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\nopen_vmd\nbool\nOpen a pdb in VMD with the radical occupation as B-factors.\nFalse"
+    "text": "Name\nDescription\n\n\n\n\nATOMTYPE_BONDORDER\nTo determin if an atom is a radical.\n\n\nATOMTYPE_BONDORDER_FLAT\nTo determin if an atom is a radical.",
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-    "text": "topology.ff\n\n\n\n\n\nName\nDescription\n\n\n\n\nFF\nContainer for parsed forcefield data.\n\n\n\n\n\ntopology.ff.FF(self, top)\nContainer for parsed forcefield data."
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-    "text": "Name\nDescription\n\n\n\n\nFF\nContainer for parsed forcefield data.\n\n\n\n\n\ntopology.ff.FF(self, top)\nContainer for parsed forcefield data."
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-    "text": "constants\nComstants used throughout KIMMDY\n\n\n\n\n\nName\nDescription\n\n\n\n\nATOMTYPE_BONDORDER\nTo determin if an atom is a radical.\n\n\nATOMTYPE_BONDORDER_FLAT\nTo determin if an atom is a radical."
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-    "text": "Name\nDescription\n\n\n\n\nATOMTYPE_BONDORDER\nTo determin if an atom is a radical.\n\n\nATOMTYPE_BONDORDER_FLAT\nTo determin if an atom is a radical."
+    "text": "topology.topology\n\n\n\n\n\nName\nDescription\n\n\n\n\nMoleculeType\nOne moleculetype in the topology\n\n\nTopology\nSmart container for parsed topology data.\n\n\n\n\n\ntopology.topology.MoleculeType(self, header, atomics)\nOne moleculetype in the topology\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\natoms\ndict[str, Atom]\n\n\n\nbonds\ndict[tuple[str, str], Bond]\n\n\n\npairs\ndict[tuple[str, str], Pair]\n\n\n\nangles\ndict[tuple[str, str, str], Angle]\n\n\n\nproper_dihedrals\ndict[tuple[str, str, str, str], MultipleDihedrals]\n\n\n\nimproper_dihedrals\ndict[tuple[str, str, str, str], Dihedral]\n\n\n\nposition_restraints\ndict[str, PositionRestraint]\n\n\n\ndihedral_restraints\ndict[tuple[str, str, str, str], DihedralRestraint]\n\n\n\nradicals\ndict[str, Atom]\ndict mapping atom indices to atom objects for storing all radical atoms\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\ntest_for_radicals\nUpdates radical status per atom and in topology.\n\n\n\n\n\ntopology.topology.MoleculeType.reindex_atomnrs(self)\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict, mapping of old atom number strings to new ones\n\n\n\ntopology.topology.MoleculeType.test_for_radicals(self)\nUpdates radical status per atom and in topology.\nIterate over all atoms and designate them as radicals if they have fewer bounds than their natural bond order.\n\n\n\n\n\ntopology.topology.Topology(self, top, parametrizer=BasicParameterizer())\nSmart container for parsed topology data.\nA topology keeps track of connections when bonds are broken or formed. Reparametrization is triggerd automatically if to_dict is called after bonds have changed.\nAssumptions:\n\nthe topology of interest (the protein) is in section ‘moleculetype_0’.\n\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntop\nTopologyDict\nA dictionary containing the parsed topology data, produced by kimmdy.parsing.read_top\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nbind_bond\nAdd a bond in topology.\n\n\nbreak_bond\nBreak bonds in topology homolytically.\n\n\ndel_atom\nDeletes atom\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\nvalidate_bond\nValidates bond consistency between both atoms and top\n\n\n\n\n\ntopology.topology.Topology.bind_bond(self, atompair_addresses)\nAdd a bond in topology.\nModifies the topology dictionary in place. It keeps track of affected terms in the topology via a graph representation of the topology and applies the necessary changes to bonds, angles and dihedrals (proper and improper). Furthermore, it modifies to function types in the topology to account for radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nAtoms to bind together.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.break_bond(self, atompair_addresses)\nBreak bonds in topology homolytically.\nRemoves bond, angles and dihedrals where atompair was involved. Modifies the topology dictionary in place. Atom pairs become radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nBetween which atoms to break the bond.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.del_atom(self, atom_nr, parameterize=True)\nDeletes atom\nDeletes atom and all attached bonds. Reindexes the top and updates the parameters if requested.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_nr\nstr\n1-based atom number as string to delete\nrequired\n\n\nparameterize\nbool\nIf true and bonds are removed triggers reparameterization, by default True\nTrue\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nupdate_map\nDict, mapping of old atom number strings to new ones.\n\n\n\n\n\n\n\ntopology.topology.Topology.reindex_atomnrs(self)\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict of all moleculetypes to their update maps (old -> new).\n\n\n\ntopology.topology.Topology.validate_bond(self, atm1, atm2)\nValidates bond consistency between both atoms and top Returns True if bond exists, False if not. Raises RuntimeError if bond is not consistent.",
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-    "text": "recipe\nContains the Reaction Recipe, RecipeStep and RecipeCollection.\n\n\n\n\n\nName\nDescription\n\n\n\n\nBind\nChange topology to form a bond\n\n\nBondOperation\nHandle a bond operation on the recipe step.\n\n\nBreak\nChange topology to break a bond\n\n\nPlace\nChange topology and/or coordinates to place an atom.\n\n\nRecipe\nA reaction path defined by one series of RecipeSteps.\n\n\nRecipeCollection\nA RecipeCollection encompasses a number of reaction paths.\n\n\nRecipeStep\nBase class for all RecipeSteps.\n\n\nRelax\nStart a relaxation MD.\n\n\n\n\n\nrecipe.Bind()\nChange topology to form a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.BondOperation(atom_ix_1, atom_ix_2, atom_id_1, atom_id_2, _atom_ix_1=field(init=False, repr=False, default=None), _atom_ix_2=field(init=False, repr=False, default=None))\nHandle a bond operation on the recipe step.\nThis class takes in either zero-based indices or one-base IDs for two atoms\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nValueError\nIf neither an index nor an ID is provided for any of the atoms.\n\n\n\n\n\n\nInternally, this class stores the atom indices and converts IDs to indices as needed.\n\n\n\n\nrecipe.Break()\nChange topology to break a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.Place(new_coords, ix_to_place, id_to_place, _ix_to_place=field(init=False, repr=False, default=None))\nChange topology and/or coordinates to place an atom.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nnew_coords\ntuple[float, float, float]\nNew xyz coordinates for atom to place to. Valid for the end point of the recipe timespan.\nrequired\n\n\nix_to_place\nint\nIndex of atom to place. 0-based.\nrequired\n\n\nid_to_place\nstr\nIndex of atom to place. 1-based\nrequired\n\n\n\n\n\n\n\nrecipe.Recipe(recipe_steps, rates, timespans)\nA reaction path defined by one series of RecipeSteps. Defines everything necessart to build the product state from the educt state.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_steps\nlist[RecipeStep]\nSingle sequence of RecipeSteps to build product\nrequired\n\n\nrates\nlist[float]\nReaction rates corresponding 1:1 to timespans.\nrequired\n\n\ntimespans\nlist[list[float, float]]\nList of half-open timespans (t1, t2] in ps, at which this rate is valid. Recipe steps which change the coordinates only need to be applicable at the first time in the interval. Must have same number of timespans as rates. t1 can equal t2 for the last frame.\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\ncalc_averages\nCalulate average rates over some window size\n\n\ncheck_consistency\nRun consistency checks for correct size of variables\n\n\ncombine_with\nCombines this Recipe with another with the same RecipeSteps.\n\n\n\n\n\nrecipe.Recipe.calc_averages(window_size)\nCalulate average rates over some window size\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nwindow_size\nint\nSize of the window to average over, -1 to average over whole available range.\nrequired\n\n\n\n\n\n\n\nrecipe.Recipe.check_consistency()\nRun consistency checks for correct size of variables\n\n\n\nrecipe.Recipe.combine_with(other)\nCombines this Recipe with another with the same RecipeSteps.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nother\nRecipe\n\nrequired\n\n\n\n\n\n\n\n\n\nrecipe.RecipeCollection(recipes)\nA RecipeCollection encompasses a number of reaction paths. They can originate from multiple reaction plugins, but do not need to.\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nunique_recipes_ixs\nList of lists binning the old recipe indices and maps to the new recipes list.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\naggregate_reactions\nCombines reactions having the same sequence of RecipeSteps.\n\n\ncalc_cumprob\nCalculate cumulative probability of all contained recipe steps.\n\n\ncalc_ratesum\nCalculate the sum of rates over all timesteps\n\n\nfrom_csv\nCreate a RecipeCollection object from a CSV file\n\n\nplot\nPlot reaction rates over time\n\n\nto_csv\nWrite a ReactionResult as defined in the reaction module to a csv file\n\n\n\n\n\nrecipe.RecipeCollection.aggregate_reactions()\nCombines reactions having the same sequence of RecipeSteps.\n\n\n\nrecipe.RecipeCollection.calc_cumprob()\nCalculate cumulative probability of all contained recipe steps. Sums up to 1 over all recipes. Assumes constant rate for given timespan and rate zero otherwise.\n\n\n\nrecipe.RecipeCollection.calc_ratesum()\nCalculate the sum of rates over all timesteps\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nboarders\nflat list containing times of rate changes marking the boarders of the windows\n\n\nrate_windows\nflat list containing all rates in between the boarders. Each window is orderd as in recipe_windows\n\n\nrecipe_windows\nflat list containing the recipes of the corresponding window. Each window is orderd as in rate_windows\n\n\n\n\n\n\n\nrecipe.RecipeCollection.from_csv(path)\nCreate a RecipeCollection object from a CSV file Returns the recipe collection and a single recipe that was picked, otherwise None\n\n\n\nrecipe.RecipeCollection.plot(outfile, highlight_r=None, highlight_t=None)\nPlot reaction rates over time\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\noutfile\nPath\nWhere to save the plot, must have compatible suffix.\nrequired\n\n\nhighlight_r\nRecipe\nRecipe to highlight, by default None\nNone\n\n\nhighlight_t\nfloat\nTime at which the reactions starts\nNone\n\n\n\n\n\n\n\nrecipe.RecipeCollection.to_csv(path, picked_recipe=None)\nWrite a ReactionResult as defined in the reaction module to a csv file\n\n\n\n\n\nrecipe.RecipeStep()\nBase class for all RecipeSteps. Indices can be accessed as 0-based or 1-based. ix: 0-based, int id: 1-based, str\n\n\n\nrecipe.Relax()\nStart a relaxation MD.\nThe molecular system coordinates are far out of equilibrium after most topology changes. A relaxtion MD simulation using for example the slow growth method helps to reach the new equilibrium."
+    "text": "Name\nDescription\n\n\n\n\nMoleculeType\nOne moleculetype in the topology\n\n\nTopology\nSmart container for parsed topology data.\n\n\n\n\n\ntopology.topology.MoleculeType(self, header, atomics)\nOne moleculetype in the topology\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\natoms\ndict[str, Atom]\n\n\n\nbonds\ndict[tuple[str, str], Bond]\n\n\n\npairs\ndict[tuple[str, str], Pair]\n\n\n\nangles\ndict[tuple[str, str, str], Angle]\n\n\n\nproper_dihedrals\ndict[tuple[str, str, str, str], MultipleDihedrals]\n\n\n\nimproper_dihedrals\ndict[tuple[str, str, str, str], Dihedral]\n\n\n\nposition_restraints\ndict[str, PositionRestraint]\n\n\n\ndihedral_restraints\ndict[tuple[str, str, str, str], DihedralRestraint]\n\n\n\nradicals\ndict[str, Atom]\ndict mapping atom indices to atom objects for storing all radical atoms\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\ntest_for_radicals\nUpdates radical status per atom and in topology.\n\n\n\n\n\ntopology.topology.MoleculeType.reindex_atomnrs(self)\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict, mapping of old atom number strings to new ones\n\n\n\ntopology.topology.MoleculeType.test_for_radicals(self)\nUpdates radical status per atom and in topology.\nIterate over all atoms and designate them as radicals if they have fewer bounds than their natural bond order.\n\n\n\n\n\ntopology.topology.Topology(self, top, parametrizer=BasicParameterizer())\nSmart container for parsed topology data.\nA topology keeps track of connections when bonds are broken or formed. Reparametrization is triggerd automatically if to_dict is called after bonds have changed.\nAssumptions:\n\nthe topology of interest (the protein) is in section ‘moleculetype_0’.\n\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntop\nTopologyDict\nA dictionary containing the parsed topology data, produced by kimmdy.parsing.read_top\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nbind_bond\nAdd a bond in topology.\n\n\nbreak_bond\nBreak bonds in topology homolytically.\n\n\ndel_atom\nDeletes atom\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\nvalidate_bond\nValidates bond consistency between both atoms and top\n\n\n\n\n\ntopology.topology.Topology.bind_bond(self, atompair_addresses)\nAdd a bond in topology.\nModifies the topology dictionary in place. It keeps track of affected terms in the topology via a graph representation of the topology and applies the necessary changes to bonds, angles and dihedrals (proper and improper). Furthermore, it modifies to function types in the topology to account for radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nAtoms to bind together.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.break_bond(self, atompair_addresses)\nBreak bonds in topology homolytically.\nRemoves bond, angles and dihedrals where atompair was involved. Modifies the topology dictionary in place. Atom pairs become radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nBetween which atoms to break the bond.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.del_atom(self, atom_nr, parameterize=True)\nDeletes atom\nDeletes atom and all attached bonds. Reindexes the top and updates the parameters if requested.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_nr\nstr\n1-based atom number as string to delete\nrequired\n\n\nparameterize\nbool\nIf true and bonds are removed triggers reparameterization, by default True\nTrue\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nupdate_map\nDict, mapping of old atom number strings to new ones.\n\n\n\n\n\n\n\ntopology.topology.Topology.reindex_atomnrs(self)\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict of all moleculetypes to their update maps (old -> new).\n\n\n\ntopology.topology.Topology.validate_bond(self, atm1, atm2)\nValidates bond consistency between both atoms and top Returns True if bond exists, False if not. Raises RuntimeError if bond is not consistent.",
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+    "text": "Start KIMMDY from a python script or the command line\n\n\n\ncmd\nFunctions for starting KIMMDY either from python or the command line.\n\n\n\n\n\n\nTopology modules\n\n\n\ntopology.topology\n\n\n\ntopology.ff\n\n\n\ntopology.utils\n\n\n\ntopology.atomic\nAtomic datatypes for the topology such as Atom, Bond, Angle, Dihedral, etc.\n\n\nparsing.TopologyDict\nA raw representation of a topology file returned by read_top.\n\n\n\n\n\n\nModules\n\n\n\nanalysis\nAnalysis tools for KIMMDY runs.\n\n\ncmd\nFunctions for starting KIMMDY either from python or the command line.\n\n\nconfig\nRead and validate kimmdy.yml configuration files\n\n\nconstants\nComstants used throughout KIMMDY\n\n\ncoordinates\ncoordinate, topology and plumed modification functions\n\n\nkmc\nKinetic Monte Carlo (KMC) classes and functions.\n\n\nparsing\nAll read_<…> and write_<…> functions.\n\n\nplugins\nPlugin base classes and basic instances thereof.\n\n\nrecipe\nContains the Reaction Recipe, RecipeStep and RecipeCollection.\n\n\nrunmanager\nThe Runmanager is the main entry point of the program.\n\n\nschema\nHandle the schema for the config file.\n\n\ntasks\nThe tasks module holds the TaskFiles class which organizes input and\n\n\ntools\nStandalone tools that are complementary to KIMMDY.\n\n\nutils\nUtilities for building plugins, shell convenience functions and GROMACS related functions\n\n\n\n\n\n\nReaction plugins bundled with KIMMDY and the protocol to add a new reaction plugin to KIMMDY\n\n\n\nhomolysis.reaction.Homolysis\nHomolytic bond breaking leading to 2 radicals.\n\n\nhat_naive.reaction.NaiveHAT\nNaive HAT reaction, selects hydrogens at random\n\n\ndummyreaction.reaction.DummyReaction\nDummy reaction, returns empty RecipeCollection",
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+    "text": "Start KIMMDY from a python script or the command line\n\n\n\ncmd\nFunctions for starting KIMMDY either from python or the command line.",
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+    "text": "Topology modules\n\n\n\ntopology.topology\n\n\n\ntopology.ff\n\n\n\ntopology.utils\n\n\n\ntopology.atomic\nAtomic datatypes for the topology such as Atom, Bond, Angle, Dihedral, etc.\n\n\nparsing.TopologyDict\nA raw representation of a topology file returned by read_top.",
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+    "text": "Modules\n\n\n\nanalysis\nAnalysis tools for KIMMDY runs.\n\n\ncmd\nFunctions for starting KIMMDY either from python or the command line.\n\n\nconfig\nRead and validate kimmdy.yml configuration files\n\n\nconstants\nComstants used throughout KIMMDY\n\n\ncoordinates\ncoordinate, topology and plumed modification functions\n\n\nkmc\nKinetic Monte Carlo (KMC) classes and functions.\n\n\nparsing\nAll read_<…> and write_<…> functions.\n\n\nplugins\nPlugin base classes and basic instances thereof.\n\n\nrecipe\nContains the Reaction Recipe, RecipeStep and RecipeCollection.\n\n\nrunmanager\nThe Runmanager is the main entry point of the program.\n\n\nschema\nHandle the schema for the config file.\n\n\ntasks\nThe tasks module holds the TaskFiles class which organizes input and\n\n\ntools\nStandalone tools that are complementary to KIMMDY.\n\n\nutils\nUtilities for building plugins, shell convenience functions and GROMACS related functions",
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-    "text": "Name\nDescription\n\n\n\n\nBind\nChange topology to form a bond\n\n\nBondOperation\nHandle a bond operation on the recipe step.\n\n\nBreak\nChange topology to break a bond\n\n\nPlace\nChange topology and/or coordinates to place an atom.\n\n\nRecipe\nA reaction path defined by one series of RecipeSteps.\n\n\nRecipeCollection\nA RecipeCollection encompasses a number of reaction paths.\n\n\nRecipeStep\nBase class for all RecipeSteps.\n\n\nRelax\nStart a relaxation MD.\n\n\n\n\n\nrecipe.Bind()\nChange topology to form a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.BondOperation(atom_ix_1, atom_ix_2, atom_id_1, atom_id_2, _atom_ix_1=field(init=False, repr=False, default=None), _atom_ix_2=field(init=False, repr=False, default=None))\nHandle a bond operation on the recipe step.\nThis class takes in either zero-based indices or one-base IDs for two atoms\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nValueError\nIf neither an index nor an ID is provided for any of the atoms.\n\n\n\n\n\n\nInternally, this class stores the atom indices and converts IDs to indices as needed.\n\n\n\n\nrecipe.Break()\nChange topology to break a bond\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_ix_1\nint\nThe index of the first atom. zero-based, by default None\nrequired\n\n\natom_ix_2\nint\nThe index of the second atom. zero-based, by default None\nrequired\n\n\natom_id_1\nstr\nThe ID of the first atom. one-based, by default None\nrequired\n\n\natom_id_2\nstr\nThe ID of the second atom. one-based, by default None\nrequired\n\n\n\n\n\n\n\nrecipe.Place(new_coords, ix_to_place, id_to_place, _ix_to_place=field(init=False, repr=False, default=None))\nChange topology and/or coordinates to place an atom.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nnew_coords\ntuple[float, float, float]\nNew xyz coordinates for atom to place to. Valid for the end point of the recipe timespan.\nrequired\n\n\nix_to_place\nint\nIndex of atom to place. 0-based.\nrequired\n\n\nid_to_place\nstr\nIndex of atom to place. 1-based\nrequired\n\n\n\n\n\n\n\nrecipe.Recipe(recipe_steps, rates, timespans)\nA reaction path defined by one series of RecipeSteps. Defines everything necessart to build the product state from the educt state.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_steps\nlist[RecipeStep]\nSingle sequence of RecipeSteps to build product\nrequired\n\n\nrates\nlist[float]\nReaction rates corresponding 1:1 to timespans.\nrequired\n\n\ntimespans\nlist[list[float, float]]\nList of half-open timespans (t1, t2] in ps, at which this rate is valid. Recipe steps which change the coordinates only need to be applicable at the first time in the interval. Must have same number of timespans as rates. t1 can equal t2 for the last frame.\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\ncalc_averages\nCalulate average rates over some window size\n\n\ncheck_consistency\nRun consistency checks for correct size of variables\n\n\ncombine_with\nCombines this Recipe with another with the same RecipeSteps.\n\n\n\n\n\nrecipe.Recipe.calc_averages(window_size)\nCalulate average rates over some window size\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nwindow_size\nint\nSize of the window to average over, -1 to average over whole available range.\nrequired\n\n\n\n\n\n\n\nrecipe.Recipe.check_consistency()\nRun consistency checks for correct size of variables\n\n\n\nrecipe.Recipe.combine_with(other)\nCombines this Recipe with another with the same RecipeSteps.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nother\nRecipe\n\nrequired\n\n\n\n\n\n\n\n\n\nrecipe.RecipeCollection(recipes)\nA RecipeCollection encompasses a number of reaction paths. They can originate from multiple reaction plugins, but do not need to.\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nunique_recipes_ixs\nList of lists binning the old recipe indices and maps to the new recipes list.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\naggregate_reactions\nCombines reactions having the same sequence of RecipeSteps.\n\n\ncalc_cumprob\nCalculate cumulative probability of all contained recipe steps.\n\n\ncalc_ratesum\nCalculate the sum of rates over all timesteps\n\n\nfrom_csv\nCreate a RecipeCollection object from a CSV file\n\n\nplot\nPlot reaction rates over time\n\n\nto_csv\nWrite a ReactionResult as defined in the reaction module to a csv file\n\n\n\n\n\nrecipe.RecipeCollection.aggregate_reactions()\nCombines reactions having the same sequence of RecipeSteps.\n\n\n\nrecipe.RecipeCollection.calc_cumprob()\nCalculate cumulative probability of all contained recipe steps. Sums up to 1 over all recipes. Assumes constant rate for given timespan and rate zero otherwise.\n\n\n\nrecipe.RecipeCollection.calc_ratesum()\nCalculate the sum of rates over all timesteps\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nboarders\nflat list containing times of rate changes marking the boarders of the windows\n\n\nrate_windows\nflat list containing all rates in between the boarders. Each window is orderd as in recipe_windows\n\n\nrecipe_windows\nflat list containing the recipes of the corresponding window. Each window is orderd as in rate_windows\n\n\n\n\n\n\n\nrecipe.RecipeCollection.from_csv(path)\nCreate a RecipeCollection object from a CSV file Returns the recipe collection and a single recipe that was picked, otherwise None\n\n\n\nrecipe.RecipeCollection.plot(outfile, highlight_r=None, highlight_t=None)\nPlot reaction rates over time\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\noutfile\nPath\nWhere to save the plot, must have compatible suffix.\nrequired\n\n\nhighlight_r\nRecipe\nRecipe to highlight, by default None\nNone\n\n\nhighlight_t\nfloat\nTime at which the reactions starts\nNone\n\n\n\n\n\n\n\nrecipe.RecipeCollection.to_csv(path, picked_recipe=None)\nWrite a ReactionResult as defined in the reaction module to a csv file\n\n\n\n\n\nrecipe.RecipeStep()\nBase class for all RecipeSteps. Indices can be accessed as 0-based or 1-based. ix: 0-based, int id: 1-based, str\n\n\n\nrecipe.Relax()\nStart a relaxation MD.\nThe molecular system coordinates are far out of equilibrium after most topology changes. A relaxtion MD simulation using for example the slow growth method helps to reach the new equilibrium."
+    "text": "Reaction plugins bundled with KIMMDY and the protocol to add a new reaction plugin to KIMMDY\n\n\n\nhomolysis.reaction.Homolysis\nHomolytic bond breaking leading to 2 radicals.\n\n\nhat_naive.reaction.NaiveHAT\nNaive HAT reaction, selects hydrogens at random\n\n\ndummyreaction.reaction.DummyReaction\nDummy reaction, returns empty RecipeCollection",
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+    "text": "hat_naive.reaction.NaiveHAT\nreaction.NaiveHAT()\nNaive HAT reaction, selects hydrogens at random\n\n\n\n\n Back to top",
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-    "text": "homolysis.reaction.Homolysis\nreaction.Homolysis()\nHomolytic bond breaking leading to 2 radicals. Implementation for time-varying rates\n\n\n\n\n Back to top"
+    "text": "homolysis.reaction.Homolysis\nreaction.Homolysis()\nHomolytic bond breaking leading to 2 radicals. Implementation for time-varying rates\n\n\n\n\n Back to top",
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-    "text": "cmd\nFunctions for starting KIMMDY either from python or the command line. Other entry points such as kimmdy-analysis also live here.\n\n\n\n\n\nName\nDescription\n\n\n\n\nconfigure_logger\nConfigure logging.\n\n\nentry_point_kimmdy\nRun KIMMDY from the command line.\n\n\nget_cmdline_args\nParse command line arguments.\n\n\nkimmdy_run\nRun KIMMDY from python.\n\n\n\n\n\ncmd.configure_logger(config)\nConfigure logging.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nconfig\nConfig\nconfiguration that contains log.level and log.file\nrequired\n\n\n\n\n\n\n\ncmd.entry_point_kimmdy()\nRun KIMMDY from the command line.\nThe configuration is gathered from the input file, which is kimmdy.yml by default. See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\ncmd.get_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\ncmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False)\nRun KIMMDY from python.\nAlso see See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput\nPath\nkimmdy input yml file.\nPath('kimmdy.yml')\n\n\nloglevel\nOptional[str]\nLoglevel. One of [“INFO”, “WARNING”, “MESSAGE”, “DEBUG”]\nNone\n\n\nlogfile\nOptional[Path]\nFile path of the logfile.\nNone\n\n\ncheckpoint\nstr\nFile path of a kimmdy.cpt file to restart KIMMDY from a checkpoint. If a directory is given, the file kimmdy.cpt in that directory is used.\n''\n\n\nshow_plugins\nbool\nShow available plugins and exit.\nFalse\n\n\nshow_schema_path\nbool\nPrint path to yaml schema for use with yaml-language-server e.g. in VSCode and Neovim\nFalse\n\n\ngenerate_jobscript\nbool\nInstead of running KIMMDY directly, generate at jobscript.sh for slurm HPC clusters\nFalse"
+    "text": "runmanager\nThe Runmanager is the main entry point of the program.\nIt manages the queue of tasks, communicates with the rest of the program and keeps track of global state.\n\n\n\n\n\nName\nDescription\n\n\n\n\nRunManager\nThe Runmanager is the main entry point of the program.\n\n\nState\nState of the system.\n\n\n\n\n\nrunmanager.RunManager(self, config)\nThe Runmanager is the main entry point of the program.\nManages the queue of tasks, communicates with the rest of the program and keeps track of global state.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nconfig\nConfig\nThe configuration object.\n\n\nfrom_checkpoint\nbool\nWhether the runmanager was initialized from a checkpoint.\n\n\ntasks\nqueue.Queue[Task]\nTasks from config.\n\n\ncrr_tasks\nqueue.Queue[Task]\nCurrent tasks.\n\n\niteration\nint\nCurrent iteration.\n\n\nstate\nState\nCurrent state of the system.\n\n\nrecipe_collection\nRecipeCollection\nCollection of recipes.\n\n\nlatest_files\ndict[str, Path]\nDictionary of latest files.\n\n\nhistfile\nPath\nPath to history file.\n\n\ncptfile\nPath\nPath to checkpoint file.\n\n\ntop\n\nTopology object.\n\n\nfilehist\nlist[dict[str, TaskFiles]]\nList of dictionaries of TaskFiles.\n\n\ntask_mapping\n\nMapping of task names to runmanager methods.\n\n\nreaction_plugins\nlist[ReactionPlugin]\nList of initialized reaction plugins used in the sequence.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_latest\nReturns path to latest file of given type.\n\n\nwrite_one_checkpoint\nJust write the first checkpoint and then exit\n\n\n\n\n\nrunmanager.RunManager.get_latest(self, suffix)\nReturns path to latest file of given type.\nFor .dat files (in general ambiguous extensions) use full file name. Errors if file is not found.\n\n\n\nrunmanager.RunManager.write_one_checkpoint(self)\nJust write the first checkpoint and then exit\nUsed to generate a starting point for jobscripts on hpc clusters that can easily self-submit after a timelimit was exceeded.\n\n\n\n\n\nrunmanager.State()\nState of the system. one of IDLE, MD, REACTION, DONE.\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_existing_files\nInitialize latest_files with every existing file defined in config\n\n\n\n\n\nrunmanager.get_existing_files(config, section='root')\nInitialize latest_files with every existing file defined in config",
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-    "text": "Name\nDescription\n\n\n\n\nconfigure_logger\nConfigure logging.\n\n\nentry_point_kimmdy\nRun KIMMDY from the command line.\n\n\nget_cmdline_args\nParse command line arguments.\n\n\nkimmdy_run\nRun KIMMDY from python.\n\n\n\n\n\ncmd.configure_logger(config)\nConfigure logging.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nconfig\nConfig\nconfiguration that contains log.level and log.file\nrequired\n\n\n\n\n\n\n\ncmd.entry_point_kimmdy()\nRun KIMMDY from the command line.\nThe configuration is gathered from the input file, which is kimmdy.yml by default. See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\ncmd.get_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\ncmd.kimmdy_run(input=Path('kimmdy.yml'), loglevel=None, logfile=None, checkpoint='', show_plugins=False, show_schema_path=False, generate_jobscript=False, debug=False)\nRun KIMMDY from python.\nAlso see See get_cmdline_args or kimmdy --help for the descriptions of the arguments.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ninput\nPath\nkimmdy input yml file.\nPath('kimmdy.yml')\n\n\nloglevel\nOptional[str]\nLoglevel. One of [“INFO”, “WARNING”, “MESSAGE”, “DEBUG”]\nNone\n\n\nlogfile\nOptional[Path]\nFile path of the logfile.\nNone\n\n\ncheckpoint\nstr\nFile path of a kimmdy.cpt file to restart KIMMDY from a checkpoint. If a directory is given, the file kimmdy.cpt in that directory is used.\n''\n\n\nshow_plugins\nbool\nShow available plugins and exit.\nFalse\n\n\nshow_schema_path\nbool\nPrint path to yaml schema for use with yaml-language-server e.g. in VSCode and Neovim\nFalse\n\n\ngenerate_jobscript\nbool\nInstead of running KIMMDY directly, generate at jobscript.sh for slurm HPC clusters\nFalse"
+    "text": "Name\nDescription\n\n\n\n\nRunManager\nThe Runmanager is the main entry point of the program.\n\n\nState\nState of the system.\n\n\n\n\n\nrunmanager.RunManager(self, config)\nThe Runmanager is the main entry point of the program.\nManages the queue of tasks, communicates with the rest of the program and keeps track of global state.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nconfig\nConfig\nThe configuration object.\n\n\nfrom_checkpoint\nbool\nWhether the runmanager was initialized from a checkpoint.\n\n\ntasks\nqueue.Queue[Task]\nTasks from config.\n\n\ncrr_tasks\nqueue.Queue[Task]\nCurrent tasks.\n\n\niteration\nint\nCurrent iteration.\n\n\nstate\nState\nCurrent state of the system.\n\n\nrecipe_collection\nRecipeCollection\nCollection of recipes.\n\n\nlatest_files\ndict[str, Path]\nDictionary of latest files.\n\n\nhistfile\nPath\nPath to history file.\n\n\ncptfile\nPath\nPath to checkpoint file.\n\n\ntop\n\nTopology object.\n\n\nfilehist\nlist[dict[str, TaskFiles]]\nList of dictionaries of TaskFiles.\n\n\ntask_mapping\n\nMapping of task names to runmanager methods.\n\n\nreaction_plugins\nlist[ReactionPlugin]\nList of initialized reaction plugins used in the sequence.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_latest\nReturns path to latest file of given type.\n\n\nwrite_one_checkpoint\nJust write the first checkpoint and then exit\n\n\n\n\n\nrunmanager.RunManager.get_latest(self, suffix)\nReturns path to latest file of given type.\nFor .dat files (in general ambiguous extensions) use full file name. Errors if file is not found.\n\n\n\nrunmanager.RunManager.write_one_checkpoint(self)\nJust write the first checkpoint and then exit\nUsed to generate a starting point for jobscripts on hpc clusters that can easily self-submit after a timelimit was exceeded.\n\n\n\n\n\nrunmanager.State()\nState of the system. one of IDLE, MD, REACTION, DONE.",
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-    "text": "kmc\nKinetic Monte Carlo (KMC) classes and functions.\nIn our system, the reaction rate r = (deterministic) reaction constant k = stochastic reaction constant c (from gillespie 1977) = propensity a (from Anderson 2007) because of the fundamental premise of chemical kinetics and because we have one reactant molecule\n\n\n\n\n\nName\nDescription\n\n\n\n\nKMCResult\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nkmc.KMCResult(recipe=field(default_factory=lambda : Recipe([], [], [])), reaction_probability=None, time_delta=None, time_start=None)\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nrecipe\nRecipe\nSingle sequence of RecipeSteps to build product\n\n\nreaction_probability\nOptional[list[float]]\nIntegral of reaction propensity with respect to time\n\n\ntime_delta\nOptional[float]\nMC time jump during which the reaction occurs [ps]\n\n\ntime_start\nOptional[float]\nTime, from which the reaction starts. The reaction changes the geometry/topology of this timestep and continues from there. [ps]\n\n\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nextrande\nExtrande KMC\n\n\nextrande_mod\nModified Extrande KMC\n\n\nfrm\nFirst Reaction Method variant of Kinetic Monte Carlo.\n\n\nrf_kmc\nRejection-Free Monte Carlo.\n\n\n\n\n\nkmc.extrande(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nExtrande KMC\nImplemented as in Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.extrande_mod(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nModified Extrande KMC\nImproved implementation of Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923 Changes: The considered time window is chosen to be a window containing constant rates. This prevents very small tau caused by a spike in the rate at a later point. As a side effect, the upper rate bound b and current rate a0 are the same, and the ‘extra’ side channel can not be triggered anymore.\nThis should be more efficient given a limited number of time windows containing constant rates.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.frm(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng(), MD_time=None)\nFirst Reaction Method variant of Kinetic Monte Carlo. takes RecipeCollection and choses a recipe based on which reaction would occur.\nCompare e.g. Wikipedia KMC - time dependent\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nto generate random numbers in the KMC step\ndefault_rng()\n\n\nMD_time\nOptional[float]\ntime [ps] to compare conformational events with reaction events in the time domain\nNone\n\n\n\n\n\n\n\nkmc.rf_kmc(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng())\nRejection-Free Monte Carlo. Takes RecipeCollection and choses a recipe based on the relative propensity of the events. The ‘start’ time of the reaction is the time of the highest rate of the accepted reaction.\nCompare e.g. Wikipedia KMC - rejection free\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()"
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-    "text": "Name\nDescription\n\n\n\n\nKMCResult\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nkmc.KMCResult(recipe=field(default_factory=lambda : Recipe([], [], [])), reaction_probability=None, time_delta=None, time_start=None)\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nrecipe\nRecipe\nSingle sequence of RecipeSteps to build product\n\n\nreaction_probability\nOptional[list[float]]\nIntegral of reaction propensity with respect to time\n\n\ntime_delta\nOptional[float]\nMC time jump during which the reaction occurs [ps]\n\n\ntime_start\nOptional[float]\nTime, from which the reaction starts. The reaction changes the geometry/topology of this timestep and continues from there. [ps]"
+    "text": "analysis\nAnalysis tools for KIMMDY runs. For command line usage, run kimmdy-analysis -h.\n\n\n\n\n\nName\nDescription\n\n\n\n\nconcat_traj\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory.\n\n\nentry_point_analysis\nAnalyse existing KIMMDY runs.\n\n\nget_analysis_cmdline_args\nParse command line arguments.\n\n\nget_analysis_dir\nGet analysis directory for a KIMMDY run.\n\n\nget_step_directories\ncreate list of subdirectories that match the steps.\n\n\nplot_energy\nPlot GROMACS energy for a KIMMDY run.\n\n\nplot_rates\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\nplot_runtime\nPlot runtime of all tasks.\n\n\nradical_population\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nanalysis.concat_traj(dir, steps, open_vmd=False)\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory. The concatenated trajectory is centered and pbc corrected.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\nrequired\n\n\nopen_vmd\nbool\nOpen concatenated trajectory in VMD\nFalse\n\n\n\n\n\n\n\nanalysis.entry_point_analysis()\nAnalyse existing KIMMDY runs.\n\n\n\nanalysis.get_analysis_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\nanalysis.get_analysis_dir(dir)\nGet analysis directory for a KIMMDY run.\nCreates the directory if it does not exist.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nPath to analysis directory\n\n\n\n\n\n\n\n\nanalysis.get_step_directories(dir, steps='all')\ncreate list of subdirectories that match the steps. If steps is “all”, all subdirectories are returned.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\n'all'\n\n\n\n\n\n\n\nanalysis.plot_energy(dir, steps, terms, open_plot=False)\nPlot GROMACS energy for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\nrequired\n\n\nterms\nlist[str]\nTerms from gmx energy that will be plotted. Uses ‘Potential’ by default.\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.plot_rates(dir)\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\nanalysis.plot_runtime(dir, md_tasks, datefmt, open_plot=False)\nPlot runtime of all tasks.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\nmd_tasks\nlist\nNames of MD tasks to color\nrequired\n\n\ndatefmt\nstr\nDate format in the KIMMDY logfile\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.radical_population(dir, steps='all', select_atoms='protein', open_plot=False, open_vmd=False)\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nKIMMDY run directory to be analysed.\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\n'all'\n\n\nselect_atoms\nstr\nAtoms chosen for radical population analysis, default is protein (uses MDAnalysis selection syntax)\n'protein'\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\nopen_vmd\nbool\nOpen a pdb in VMD with the radical occupation as B-factors.\nFalse",
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-    "text": "Name\nDescription\n\n\n\n\nextrande\nExtrande KMC\n\n\nextrande_mod\nModified Extrande KMC\n\n\nfrm\nFirst Reaction Method variant of Kinetic Monte Carlo.\n\n\nrf_kmc\nRejection-Free Monte Carlo.\n\n\n\n\n\nkmc.extrande(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nExtrande KMC\nImplemented as in Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.extrande_mod(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nModified Extrande KMC\nImproved implementation of Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923 Changes: The considered time window is chosen to be a window containing constant rates. This prevents very small tau caused by a spike in the rate at a later point. As a side effect, the upper rate bound b and current rate a0 are the same, and the ‘extra’ side channel can not be triggered anymore.\nThis should be more efficient given a limited number of time windows containing constant rates.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.frm(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng(), MD_time=None)\nFirst Reaction Method variant of Kinetic Monte Carlo. takes RecipeCollection and choses a recipe based on which reaction would occur.\nCompare e.g. Wikipedia KMC - time dependent\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nto generate random numbers in the KMC step\ndefault_rng()\n\n\nMD_time\nOptional[float]\ntime [ps] to compare conformational events with reaction events in the time domain\nNone\n\n\n\n\n\n\n\nkmc.rf_kmc(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng())\nRejection-Free Monte Carlo. Takes RecipeCollection and choses a recipe based on the relative propensity of the events. The ‘start’ time of the reaction is the time of the highest rate of the accepted reaction.\nCompare e.g. Wikipedia KMC - rejection free\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()"
+    "text": "Name\nDescription\n\n\n\n\nconcat_traj\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory.\n\n\nentry_point_analysis\nAnalyse existing KIMMDY runs.\n\n\nget_analysis_cmdline_args\nParse command line arguments.\n\n\nget_analysis_dir\nGet analysis directory for a KIMMDY run.\n\n\nget_step_directories\ncreate list of subdirectories that match the steps.\n\n\nplot_energy\nPlot GROMACS energy for a KIMMDY run.\n\n\nplot_rates\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\nplot_runtime\nPlot runtime of all tasks.\n\n\nradical_population\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nanalysis.concat_traj(dir, steps, open_vmd=False)\nFind and concatenate trajectories (.xtc files) from a KIMMDY run into one trajectory. The concatenated trajectory is centered and pbc corrected.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\nrequired\n\n\nopen_vmd\nbool\nOpen concatenated trajectory in VMD\nFalse\n\n\n\n\n\n\n\nanalysis.entry_point_analysis()\nAnalyse existing KIMMDY runs.\n\n\n\nanalysis.get_analysis_cmdline_args()\nParse command line arguments.\n\n\n\n\n\nType\nDescription\n\n\n\n\nParsed command line arguments\n\n\n\n\n\n\n\n\nanalysis.get_analysis_dir(dir)\nGet analysis directory for a KIMMDY run.\nCreates the directory if it does not exist.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nPath to analysis directory\n\n\n\n\n\n\n\n\nanalysis.get_step_directories(dir, steps='all')\ncreate list of subdirectories that match the steps. If steps is “all”, all subdirectories are returned.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nPath\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories\n'all'\n\n\n\n\n\n\n\nanalysis.plot_energy(dir, steps, terms, open_plot=False)\nPlot GROMACS energy for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory to search for subdirectories\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\nrequired\n\n\nterms\nlist[str]\nTerms from gmx energy that will be plotted. Uses ‘Potential’ by default.\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.plot_rates(dir)\nPlot rates of all possible reactions for each ‘decide_recipe’ step.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\n\n\n\n\n\nanalysis.plot_runtime(dir, md_tasks, datefmt, open_plot=False)\nPlot runtime of all tasks.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nDirectory of KIMMDY run\nrequired\n\n\nmd_tasks\nlist\nNames of MD tasks to color\nrequired\n\n\ndatefmt\nstr\nDate format in the KIMMDY logfile\nrequired\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\n\n\n\n\n\nanalysis.radical_population(dir, steps='all', select_atoms='protein', open_plot=False, open_vmd=False)\nPlot population of radicals for a KIMMDY run.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndir\nstr\nKIMMDY run directory to be analysed.\nrequired\n\n\nsteps\nUnion[list[str], str]\nList of steps e.g. [“equilibrium”, “production”]. Or a string “all” to return all subdirectories. Default is “all”.\n'all'\n\n\nselect_atoms\nstr\nAtoms chosen for radical population analysis, default is protein (uses MDAnalysis selection syntax)\n'protein'\n\n\nopen_plot\nbool\nOpen plot in default system viewer.\nFalse\n\n\nopen_vmd\nbool\nOpen a pdb in VMD with the radical occupation as B-factors.\nFalse",
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-    "text": "schema\nHandle the schema for the config file. To be used by the config module to validate the config file and set defaults for the Config object.\nReserved keywords: - pytype - default - description - type - required\n\n\n\n\n\nName\nDescription\n\n\n\n\nSequence\nA sequence of tasks.\n\n\n\n\n\nschema.Sequence(self, tasks)\nA sequence of tasks.\nTasks can be grouped together by using a dictionary with the following keys: - mult: number of times to repeat the tasks - tasks: list of tasks to repeat\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\ntasks\n\nlist of tasks\n\n\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nconvert_schema_to_dict\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\nflatten_scheme\nRecursively get properties and their desicripions from the scheme\n\n\ngenerate_markdown_table\nGenerate markdown table from scheme\n\n\nget_combined_scheme\nReturn the schema for the config file.\n\n\nload_kimmdy_schema\nReturn the schema for the config file\n\n\nload_plugin_schemas\nReturn the schemas for the reaction plugins known to kimmdy\n\n\nprune\nRemove empty dicts from a nested dict\n\n\n\n\n\nschema.convert_schema_to_dict(dictionary)\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndictionary\ndict\ndictionary from a raw json schema\nrequired\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nnested dictionary where each leaf entry is a dictionary with the\n“pytype”, “default” and “description” keys.\n\n\n\n\n\n\n\nschema.flatten_scheme(scheme, section='')\nRecursively get properties and their desicripions from the scheme\n\n\n\nschema.generate_markdown_table(scheme, append=False)\nGenerate markdown table from scheme\nUsed in documentation generation.\n\n\n\nschema.get_combined_scheme()\nReturn the schema for the config file.\nNested scheme where each leaf entry is a dictionary with the “pytype”, “default” and “description”. Contains the schema for the main kimmdy config file and all the plugins known at runtime.\n\n\n\nschema.load_kimmdy_schema()\nReturn the schema for the config file\n\n\n\nschema.load_plugin_schemas()\nReturn the schemas for the reaction plugins known to kimmdy\n\n\n\nschema.prune(d)\nRemove empty dicts from a nested dict"
+    "text": "utils\nUtilities for building plugins, shell convenience functions and GROMACS related functions\n\n\n\n\n\nName\nDescription\n\n\n\n\nTopologyAtomAddress\nAddress to an atom in the topology.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\ncheck_gmx_version\nCheck for an existing gromacs installation.\n\n\nget_atominfo_from_atomnrs\nUse topology atoms section to convert from atomnr to atomtype\n\n\nget_atomnrs_from_plumedid\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\nget_bondprm_from_atomtypes\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\nget_edissoc_from_atomnames\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\nget_gmx_dir\nReturns the path to the gromacs installation\n\n\nget_shell_stdout\nRun command in shell and capture stdout.\n\n\nmorse_transition_rate\nCalculates reaction rate constant for a bond breaking event.\n\n\nrun_gmx\nRun GROMACS command in shell.\n\n\nrun_shell_cmd\nRun command in shell.\n\n\ntruncate_sim_files\nTruncates latest trr, xtc, edr, and gro to the time to a previous\n\n\n\n\n\nutils.check_gmx_version(config)\nCheck for an existing gromacs installation.\nIf PLUMED is meant to be used it additionally checks for the keyword ‘MODIFIED’ or ‘plumed’ in the version name.\n\n\n\nutils.get_atominfo_from_atomnrs(atomnrs, top)\nUse topology atoms section to convert from atomnr to atomtype\n\n\n\nutils.get_atomnrs_from_plumedid(plumedid, plumed)\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nplumedid\nstr\nIdentifier from a plumed input file (e.g d0).\nrequired\n\n\nplumed\nPlumed_dict\nParsed plumed input file\nrequired\n\n\n\n\n\n\n\nutils.get_bondprm_from_atomtypes(atomtypes, ffbonded)\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomtypes\nlist[str]\nTwo atomtypes as defined in the respective force field\nrequired\n\n\nffbonded\ndict\nForce field ffbonded.itp file parsed through the rtp parser\nrequired\n\n\n\n\n\n\n\nutils.get_edissoc_from_atomnames(atomnames, edissoc)\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomnames\nlist[str]\nTwo atomnames as defined in the respective force field\nrequired\n\n\nedissoc\ndict\nParsed file with dissociation energies per bond between two atomtypes or elements\nrequired\n\n\n\n\n\n\n\nutils.get_gmx_dir(gromacs_alias='gmx')\nReturns the path to the gromacs installation\n\n\n\nutils.get_shell_stdout(s)\nRun command in shell and capture stdout.\n\n\n\nutils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, k_0=0.288, kT=2.479)\nCalculates reaction rate constant for a bond breaking event.\nUses the Morse potential model for this calculation. For an array of bond distances of the same bond, first calculates the forces on the bond, then the minima and maxima of the shifted Morse potential to get an energy barrier and finally a reaction rate constant using the Arrhenius equation. For intramolecular reactions, the reaction rate constant is equal to the reaction rate.\nThe calculation should be according to the derivation in the original KIMMDY paper: DOI: 10.1021/acs.jctc.9b00786\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nr_curr\nlist[float]\nBond distances for a single bond, typically from a time series.\nrequired\n\n\nr_0\nfloat\nEquilibrium bond length of the bond.\nrequired\n\n\ndissociation\n\nDissociation energy of the bond.\nrequired\n\n\nk_f\nfloat\nSpring constant of the bond.\nrequired\n\n\nk_0\nfloat\nPrefactor of the Arrhenius equation in [1/ps]. Default value from fitting averaged C_a - N data to gromacs data, see original KIMMDY paper Alternatively 1/2pi sqrt(k/m).\n0.288\n\n\nkT\nfloat\nConstant in the Arrhenius equation in GROMACS units [kJ mol-1], default for 310K.\n2.479\n\n\n\n\n\n\n\nutils.run_gmx(s, cwd=None)\nRun GROMACS command in shell.\nAdds a ‘-quiet’ flag to the command and checks the return code.\n\n\n\nutils.run_shell_cmd(s, cwd=None)\nRun command in shell.\n\n\n\nutils.truncate_sim_files(files, time, keep_tail=True)\nTruncates latest trr, xtc, edr, and gro to the time to a previous point in time.\nThe files stay in place, the truncated tail is by default kept and renamed to ‘[…xtc].tail’\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntime\nOptional[float]\nTime in ps up to which the data should be truncated.\nrequired\n\n\nfiles\nTaskFiles\nTaskFiles to get the latest files.\nrequired",
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-    "text": "Name\nDescription\n\n\n\n\nconvert_schema_to_dict\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\nflatten_scheme\nRecursively get properties and their desicripions from the scheme\n\n\ngenerate_markdown_table\nGenerate markdown table from scheme\n\n\nget_combined_scheme\nReturn the schema for the config file.\n\n\nload_kimmdy_schema\nReturn the schema for the config file\n\n\nload_plugin_schemas\nReturn the schemas for the reaction plugins known to kimmdy\n\n\nprune\nRemove empty dicts from a nested dict\n\n\n\n\n\nschema.convert_schema_to_dict(dictionary)\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndictionary\ndict\ndictionary from a raw json schema\nrequired\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nnested dictionary where each leaf entry is a dictionary with the\n“pytype”, “default” and “description” keys.\n\n\n\n\n\n\n\nschema.flatten_scheme(scheme, section='')\nRecursively get properties and their desicripions from the scheme\n\n\n\nschema.generate_markdown_table(scheme, append=False)\nGenerate markdown table from scheme\nUsed in documentation generation.\n\n\n\nschema.get_combined_scheme()\nReturn the schema for the config file.\nNested scheme where each leaf entry is a dictionary with the “pytype”, “default” and “description”. Contains the schema for the main kimmdy config file and all the plugins known at runtime.\n\n\n\nschema.load_kimmdy_schema()\nReturn the schema for the config file\n\n\n\nschema.load_plugin_schemas()\nReturn the schemas for the reaction plugins known to kimmdy\n\n\n\nschema.prune(d)\nRemove empty dicts from a nested dict"
+    "text": "Name\nDescription\n\n\n\n\ncheck_gmx_version\nCheck for an existing gromacs installation.\n\n\nget_atominfo_from_atomnrs\nUse topology atoms section to convert from atomnr to atomtype\n\n\nget_atomnrs_from_plumedid\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\nget_bondprm_from_atomtypes\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\nget_edissoc_from_atomnames\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\nget_gmx_dir\nReturns the path to the gromacs installation\n\n\nget_shell_stdout\nRun command in shell and capture stdout.\n\n\nmorse_transition_rate\nCalculates reaction rate constant for a bond breaking event.\n\n\nrun_gmx\nRun GROMACS command in shell.\n\n\nrun_shell_cmd\nRun command in shell.\n\n\ntruncate_sim_files\nTruncates latest trr, xtc, edr, and gro to the time to a previous\n\n\n\n\n\nutils.check_gmx_version(config)\nCheck for an existing gromacs installation.\nIf PLUMED is meant to be used it additionally checks for the keyword ‘MODIFIED’ or ‘plumed’ in the version name.\n\n\n\nutils.get_atominfo_from_atomnrs(atomnrs, top)\nUse topology atoms section to convert from atomnr to atomtype\n\n\n\nutils.get_atomnrs_from_plumedid(plumedid, plumed)\nConvert from plumedid to atomnr, information from the plumed file is used.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nplumedid\nstr\nIdentifier from a plumed input file (e.g d0).\nrequired\n\n\nplumed\nPlumed_dict\nParsed plumed input file\nrequired\n\n\n\n\n\n\n\nutils.get_bondprm_from_atomtypes(atomtypes, ffbonded)\nReturns bond parameters (b0, kb) for a set of two atomtypes.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomtypes\nlist[str]\nTwo atomtypes as defined in the respective force field\nrequired\n\n\nffbonded\ndict\nForce field ffbonded.itp file parsed through the rtp parser\nrequired\n\n\n\n\n\n\n\nutils.get_edissoc_from_atomnames(atomnames, edissoc)\nReturns dissociation energy E_dissoc for a set of two atomnames.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natomnames\nlist[str]\nTwo atomnames as defined in the respective force field\nrequired\n\n\nedissoc\ndict\nParsed file with dissociation energies per bond between two atomtypes or elements\nrequired\n\n\n\n\n\n\n\nutils.get_gmx_dir(gromacs_alias='gmx')\nReturns the path to the gromacs installation\n\n\n\nutils.get_shell_stdout(s)\nRun command in shell and capture stdout.\n\n\n\nutils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, k_0=0.288, kT=2.479)\nCalculates reaction rate constant for a bond breaking event.\nUses the Morse potential model for this calculation. For an array of bond distances of the same bond, first calculates the forces on the bond, then the minima and maxima of the shifted Morse potential to get an energy barrier and finally a reaction rate constant using the Arrhenius equation. For intramolecular reactions, the reaction rate constant is equal to the reaction rate.\nThe calculation should be according to the derivation in the original KIMMDY paper: DOI: 10.1021/acs.jctc.9b00786\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nr_curr\nlist[float]\nBond distances for a single bond, typically from a time series.\nrequired\n\n\nr_0\nfloat\nEquilibrium bond length of the bond.\nrequired\n\n\ndissociation\n\nDissociation energy of the bond.\nrequired\n\n\nk_f\nfloat\nSpring constant of the bond.\nrequired\n\n\nk_0\nfloat\nPrefactor of the Arrhenius equation in [1/ps]. Default value from fitting averaged C_a - N data to gromacs data, see original KIMMDY paper Alternatively 1/2pi sqrt(k/m).\n0.288\n\n\nkT\nfloat\nConstant in the Arrhenius equation in GROMACS units [kJ mol-1], default for 310K.\n2.479\n\n\n\n\n\n\n\nutils.run_gmx(s, cwd=None)\nRun GROMACS command in shell.\nAdds a ‘-quiet’ flag to the command and checks the return code.\n\n\n\nutils.run_shell_cmd(s, cwd=None)\nRun command in shell.\n\n\n\nutils.truncate_sim_files(files, time, keep_tail=True)\nTruncates latest trr, xtc, edr, and gro to the time to a previous point in time.\nThe files stay in place, the truncated tail is by default kept and renamed to ‘[…xtc].tail’\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntime\nOptional[float]\nTime in ps up to which the data should be truncated.\nrequired\n\n\nfiles\nTaskFiles\nTaskFiles to get the latest files.\nrequired",
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-    "text": "hat_naive.reaction.NaiveHAT\nreaction.NaiveHAT()\nNaive HAT reaction, selects hydrogens at random\n\n\n\n\n Back to top"
+    "text": "topology.utils\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_moleculetype_atomics\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nget_moleculetype_header\nGet content of the header of a moleculetype from a topology dict.\n\n\nget_protein_section\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nget_top_section\nGet content of a section from a topology dict.\n\n\nset_moleculetype_atomics\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nset_protein_section\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nset_top_section\nSet content of a section from a topology dict.\n\n\n\n\n\ntopology.utils.get_moleculetype_atomics(top, moleculetype)\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_moleculetype_header(top, moleculetype)\nGet content of the header of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_protein_section(top, name)\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.get_top_section(top, name, moleculetype=None)\nGet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_moleculetype_atomics(top, moleculetype, atomics)\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_protein_section(top, name, value)\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.set_top_section(top, name, value, moleculetype=None)\nSet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.",
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+    "text": "Name\nDescription\n\n\n\n\nget_moleculetype_atomics\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nget_moleculetype_header\nGet content of the header of a moleculetype from a topology dict.\n\n\nget_protein_section\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nget_top_section\nGet content of a section from a topology dict.\n\n\nset_moleculetype_atomics\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nset_protein_section\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nset_top_section\nSet content of a section from a topology dict.\n\n\n\n\n\ntopology.utils.get_moleculetype_atomics(top, moleculetype)\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_moleculetype_header(top, moleculetype)\nGet content of the header of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_protein_section(top, name)\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.get_top_section(top, name, moleculetype=None)\nGet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_moleculetype_atomics(top, moleculetype, atomics)\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_protein_section(top, name, value)\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.set_top_section(top, name, value, moleculetype=None)\nSet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.",
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-    "text": "plugins\nPlugin base classes and basic instances thereof.\nAlso discovers and loads KIMMDY plugins.\n\n\n\n\n\nName\nDescription\n\n\n\n\nBasicParameterizer\nreconstruct base force field state\n\n\nReactionPlugin\nReaction base class\n\n\n\n\n\nplugins.BasicParameterizer()\nreconstruct base force field state\n\n\n\n\n\nName\nDescription\n\n\n\n\nparameterize_topology\nDo nothing,\n\n\n\n\n\nplugins.BasicParameterizer.parameterize_topology(current_topology)\nDo nothing, all necessary actions should already have happened in bind_bond and break_bond of Topology\n\n\n\n\n\nplugins.ReactionPlugin(self, name, runmng)\nReaction base class\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nname\nstr\nName of the reaction\nrequired\n\n\nrunmng\nRunmanager\nRunManager instance\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_recipe_collection\nGet a RecipeCollection as a result of the reaction.\n\n\n\n\n\nplugins.ReactionPlugin.get_recipe_collection(files)\nGet a RecipeCollection as a result of the reaction.\nThis is run as a Task in the RunManager. How the RecipeCollection is built is up to the reaction. It has access to the current state of the system via the runmanager self.runmng and the files.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\nTaskFiles instance\nrequired"
+    "text": "plugins\nPlugin base classes and basic instances thereof.\nAlso discovers and loads KIMMDY plugins.\n\n\n\n\n\nName\nDescription\n\n\n\n\nBasicParameterizer\nreconstruct base force field state\n\n\nReactionPlugin\nReaction base class\n\n\n\n\n\nplugins.BasicParameterizer()\nreconstruct base force field state\n\n\n\n\n\nName\nDescription\n\n\n\n\nparameterize_topology\nDo nothing,\n\n\n\n\n\nplugins.BasicParameterizer.parameterize_topology(self, current_topology)\nDo nothing, all necessary actions should already have happened in bind_bond and break_bond of Topology\n\n\n\n\n\nplugins.ReactionPlugin(self, name, runmng)\nReaction base class\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nname\nstr\nName of the reaction\nrequired\n\n\nrunmng\nRunmanager\nRunManager instance\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_recipe_collection\nGet a RecipeCollection as a result of the reaction.\n\n\n\n\n\nplugins.ReactionPlugin.get_recipe_collection(self, files)\nGet a RecipeCollection as a result of the reaction.\nThis is run as a Task in the RunManager. How the RecipeCollection is built is up to the reaction. It has access to the current state of the system via the runmanager self.runmng and the files.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\nTaskFiles instance\nrequired",
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-    "text": "Name\nDescription\n\n\n\n\nBasicParameterizer\nreconstruct base force field state\n\n\nReactionPlugin\nReaction base class\n\n\n\n\n\nplugins.BasicParameterizer()\nreconstruct base force field state\n\n\n\n\n\nName\nDescription\n\n\n\n\nparameterize_topology\nDo nothing,\n\n\n\n\n\nplugins.BasicParameterizer.parameterize_topology(current_topology)\nDo nothing, all necessary actions should already have happened in bind_bond and break_bond of Topology\n\n\n\n\n\nplugins.ReactionPlugin(self, name, runmng)\nReaction base class\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nname\nstr\nName of the reaction\nrequired\n\n\nrunmng\nRunmanager\nRunManager instance\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_recipe_collection\nGet a RecipeCollection as a result of the reaction.\n\n\n\n\n\nplugins.ReactionPlugin.get_recipe_collection(files)\nGet a RecipeCollection as a result of the reaction.\nThis is run as a Task in the RunManager. How the RecipeCollection is built is up to the reaction. It has access to the current state of the system via the runmanager self.runmng and the files.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\nTaskFiles instance\nrequired"
+    "text": "Name\nDescription\n\n\n\n\nBasicParameterizer\nreconstruct base force field state\n\n\nReactionPlugin\nReaction base class\n\n\n\n\n\nplugins.BasicParameterizer()\nreconstruct base force field state\n\n\n\n\n\nName\nDescription\n\n\n\n\nparameterize_topology\nDo nothing,\n\n\n\n\n\nplugins.BasicParameterizer.parameterize_topology(self, current_topology)\nDo nothing, all necessary actions should already have happened in bind_bond and break_bond of Topology\n\n\n\n\n\nplugins.ReactionPlugin(self, name, runmng)\nReaction base class\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nname\nstr\nName of the reaction\nrequired\n\n\nrunmng\nRunmanager\nRunManager instance\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_recipe_collection\nGet a RecipeCollection as a result of the reaction.\n\n\n\n\n\nplugins.ReactionPlugin.get_recipe_collection(self, files)\nGet a RecipeCollection as a result of the reaction.\nThis is run as a Task in the RunManager. How the RecipeCollection is built is up to the reaction. It has access to the current state of the system via the runmanager self.runmng and the files.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nfiles\nTaskFiles\nTaskFiles instance\nrequired",
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-    "text": "runmanager\nThe Runmanager is the main entry point of the program.\nIt manages the queue of tasks, communicates with the rest of the program and keeps track of global state.\n\n\n\n\n\nName\nDescription\n\n\n\n\nRunManager\nThe Runmanager is the main entry point of the program.\n\n\nState\nState of the system.\n\n\n\n\n\nrunmanager.RunManager(self, config)\nThe Runmanager is the main entry point of the program.\nManages the queue of tasks, communicates with the rest of the program and keeps track of global state.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nconfig\nConfig\nThe configuration object.\n\n\nfrom_checkpoint\nbool\nWhether the runmanager was initialized from a checkpoint.\n\n\ntasks\nqueue.Queue[Task]\nTasks from config.\n\n\ncrr_tasks\nqueue.Queue[Task]\nCurrent tasks.\n\n\niteration\nint\nCurrent iteration.\n\n\nstate\nState\nCurrent state of the system.\n\n\nrecipe_collection\nRecipeCollection\nCollection of recipes.\n\n\nlatest_files\ndict[str, Path]\nDictionary of latest files.\n\n\nhistfile\nPath\nPath to history file.\n\n\ncptfile\nPath\nPath to checkpoint file.\n\n\ntop\n\nTopology object.\n\n\nfilehist\nlist[dict[str, TaskFiles]]\nList of dictionaries of TaskFiles.\n\n\ntask_mapping\n\nMapping of task names to runmanager methods.\n\n\nreaction_plugins\nlist[ReactionPlugin]\nList of initialized reaction plugins used in the sequence.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_latest\nReturns path to latest file of given type.\n\n\nwrite_one_checkpoint\nJust write the first checkpoint and then exit\n\n\n\n\n\nrunmanager.RunManager.get_latest(suffix)\nReturns path to latest file of given type.\nFor .dat files (in general ambiguous extensions) use full file name. Errors if file is not found.\n\n\n\nrunmanager.RunManager.write_one_checkpoint()\nJust write the first checkpoint and then exit\nUsed to generate a starting point for jobscripts on hpc clusters that can easily self-submit after a timelimit was exceeded.\n\n\n\n\n\nrunmanager.State()\nState of the system. one of IDLE, MD, REACTION, DONE.\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_existing_files\nInitialize latest_files with every existing file defined in config\n\n\n\n\n\nrunmanager.get_existing_files(config, section='root')\nInitialize latest_files with every existing file defined in config"
+    "text": "parsing\nAll read_<…> and write_<…> functions.\n\n\n\n\n\nName\nDescription\n\n\n\n\nTopologyDict\nA raw representation of a topology file returned by read_top.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nJSONEncoder\nEncoder that enables writing JSONs with numpy types.\n\n\nPlumed_dict\nDict representation of a plumed.dat file.\n\n\n\n\n\nparsing.JSONEncoder()\nEncoder that enables writing JSONs with numpy types.\n\n\n\nparsing.Plumed_dict()\nDict representation of a plumed.dat file.\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nis_not_comment\nReturns whether a string is not a comment.\n\n\nread_distances_dat\nRead a distances.dat plumed output file.\n\n\nread_edissoc\nReads a edissoc file and turns it into a dict.\n\n\nread_json\nReturn JSON file content as dict.\n\n\nread_plumed\nRead a plumed.dat configuration file.\n\n\nread_top\nRead a topology file (.top,.itp,*.rtp) into a raw TopologyDict represenation.\n\n\nresolve_includes\nResolve #include statements in a (top/itp) file.\n\n\nwrite_json\nWrite dict to file according to JSON format.\n\n\nwrite_plumed\nWrite a plumed.dat configuration file.\n\n\nwrite_top\nWrite a TopologyDict to a topology file.\n\n\n\n\n\nparsing.is_not_comment(c)\nReturns whether a string is not a comment.\nUsed for topology like files that use ‘;’ for comments.\n\n\n\nparsing.read_distances_dat(distances_dat)\nRead a distances.dat plumed output file.\n\n\n\nparsing.read_edissoc(path)\nReads a edissoc file and turns it into a dict.\nThe tuple of bond atoms make up the key, the dissociation energy E_dissoc [kJ mol-1] is the value.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the file. E.g. Path(“edissoc.dat”)\nrequired\n\n\n\n\n\n\n\nparsing.read_json(path)\nReturn JSON file content as dict.\n\n\n\nparsing.read_plumed(path)\nRead a plumed.dat configuration file.\nFollows the plumed naming scheme of label, keyword, action.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the file. 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-    "text": "Name\nDescription\n\n\n\n\nRunManager\nThe Runmanager is the main entry point of the program.\n\n\nState\nState of the system.\n\n\n\n\n\nrunmanager.RunManager(self, config)\nThe Runmanager is the main entry point of the program.\nManages the queue of tasks, communicates with the rest of the program and keeps track of global state.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nconfig\nConfig\nThe configuration object.\n\n\nfrom_checkpoint\nbool\nWhether the runmanager was initialized from a checkpoint.\n\n\ntasks\nqueue.Queue[Task]\nTasks from config.\n\n\ncrr_tasks\nqueue.Queue[Task]\nCurrent tasks.\n\n\niteration\nint\nCurrent iteration.\n\n\nstate\nState\nCurrent state of the system.\n\n\nrecipe_collection\nRecipeCollection\nCollection of recipes.\n\n\nlatest_files\ndict[str, Path]\nDictionary of latest files.\n\n\nhistfile\nPath\nPath to history file.\n\n\ncptfile\nPath\nPath to checkpoint file.\n\n\ntop\n\nTopology object.\n\n\nfilehist\nlist[dict[str, TaskFiles]]\nList of dictionaries of TaskFiles.\n\n\ntask_mapping\n\nMapping of task names to runmanager methods.\n\n\nreaction_plugins\nlist[ReactionPlugin]\nList of initialized reaction plugins used in the sequence.\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_latest\nReturns path to latest file of given type.\n\n\nwrite_one_checkpoint\nJust write the first checkpoint and then exit\n\n\n\n\n\nrunmanager.RunManager.get_latest(suffix)\nReturns path to latest file of given type.\nFor .dat files (in general ambiguous extensions) use full file name. Errors if file is not found.\n\n\n\nrunmanager.RunManager.write_one_checkpoint()\nJust write the first checkpoint and then exit\nUsed to generate a starting point for jobscripts on hpc clusters that can easily self-submit after a timelimit was exceeded.\n\n\n\n\n\nrunmanager.State()\nState of the system. one of IDLE, MD, REACTION, DONE."
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+    "text": "Name\nDescription\n\n\n\n\nis_not_comment\nReturns whether a string is not a comment.\n\n\nread_distances_dat\nRead a distances.dat plumed output file.\n\n\nread_edissoc\nReads a edissoc file and turns it into a dict.\n\n\nread_json\nReturn JSON file content as dict.\n\n\nread_plumed\nRead a plumed.dat configuration file.\n\n\nread_top\nRead a topology file (.top,.itp,*.rtp) into a raw TopologyDict represenation.\n\n\nresolve_includes\nResolve #include statements in a (top/itp) file.\n\n\nwrite_json\nWrite dict to file according to JSON format.\n\n\nwrite_plumed\nWrite a plumed.dat configuration file.\n\n\nwrite_top\nWrite a TopologyDict to a topology file.\n\n\n\n\n\nparsing.is_not_comment(c)\nReturns whether a string is not a comment.\nUsed for topology like files that use ‘;’ for comments.\n\n\n\nparsing.read_distances_dat(distances_dat)\nRead a distances.dat plumed output file.\n\n\n\nparsing.read_edissoc(path)\nReads a edissoc file and turns it into a dict.\nThe tuple of bond atoms make up the key, the dissociation energy E_dissoc [kJ mol-1] is the value.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\npath\nPath\nPath to the file. 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-    "text": "topology.topology\n\n\n\n\n\nName\nDescription\n\n\n\n\nMoleculeType\nOne moleculetype in the topology\n\n\nTopology\nSmart container for parsed topology data.\n\n\n\n\n\ntopology.topology.MoleculeType(self, header, atomics)\nOne moleculetype in the topology\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\natoms\ndict[str, Atom]\n\n\n\nbonds\ndict[tuple[str, str], Bond]\n\n\n\npairs\ndict[tuple[str, str], Pair]\n\n\n\nangles\ndict[tuple[str, str, str], Angle]\n\n\n\nproper_dihedrals\ndict[tuple[str, str, str, str], MultipleDihedrals]\n\n\n\nimproper_dihedrals\ndict[tuple[str, str, str, str], Dihedral]\n\n\n\nposition_restraints\ndict[str, PositionRestraint]\n\n\n\ndihedral_restraints\ndict[tuple[str, str, str, str], DihedralRestraint]\n\n\n\nradicals\ndict[str, Atom]\ndict mapping atom indices to atom objects for storing all radical atoms\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\ntest_for_radicals\nUpdates radical status per atom and in topology.\n\n\n\n\n\ntopology.topology.MoleculeType.reindex_atomnrs()\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict, mapping of old atom number strings to new ones\n\n\n\ntopology.topology.MoleculeType.test_for_radicals()\nUpdates radical status per atom and in topology.\nIterate over all atoms and designate them as radicals if they have fewer bounds than their natural bond order.\n\n\n\n\n\ntopology.topology.Topology(self, top, parametrizer=BasicParameterizer())\nSmart container for parsed topology data.\nA topology keeps track of connections when bonds are broken or formed. Reparametrization is triggerd automatically if to_dict is called after bonds have changed.\nAssumptions:\n\nthe topology of interest (the protein) is in section ‘moleculetype_0’.\n\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntop\nTopologyDict\nA dictionary containing the parsed topology data, produced by kimmdy.parsing.read_top\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nbind_bond\nAdd a bond in topology.\n\n\nbreak_bond\nBreak bonds in topology homolytically.\n\n\ndel_atom\nDeletes atom\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\nvalidate_bond\nValidates bond consistency between both atoms and top\n\n\n\n\n\ntopology.topology.Topology.bind_bond(atompair_addresses)\nAdd a bond in topology.\nModifies the topology dictionary in place. It keeps track of affected terms in the topology via a graph representation of the topology and applies the necessary changes to bonds, angles and dihedrals (proper and improper). Furthermore, it modifies to function types in the topology to account for radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nAtoms to bind together.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.break_bond(atompair_addresses)\nBreak bonds in topology homolytically.\nRemoves bond, angles and dihedrals where atompair was involved. Modifies the topology dictionary in place. Atom pairs become radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nBetween which atoms to break the bond.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.del_atom(atom_nr, parameterize=True)\nDeletes atom\nDeletes atom and all attached bonds. Reindexes the top and updates the parameters if requested.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_nr\nstr\n1-based atom number as string to delete\nrequired\n\n\nparameterize\nbool\nIf true and bonds are removed triggers reparameterization, by default True\nTrue\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nupdate_map\nDict, mapping of old atom number strings to new ones.\n\n\n\n\n\n\n\ntopology.topology.Topology.reindex_atomnrs()\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict of all moleculetypes to their update maps (old -> new).\n\n\n\ntopology.topology.Topology.validate_bond(atm1, atm2)\nValidates bond consistency between both atoms and top Returns True if bond exists, False if not. Raises RuntimeError if bond is not consistent."
+    "text": "parsing.TopologyDict\nparsing.TopologyDict\nA raw representation of a topology file returned by read_top.\n\n\n\n\n Back to top",
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-    "text": "Name\nDescription\n\n\n\n\nMoleculeType\nOne moleculetype in the topology\n\n\nTopology\nSmart container for parsed topology data.\n\n\n\n\n\ntopology.topology.MoleculeType(self, header, atomics)\nOne moleculetype in the topology\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\natoms\ndict[str, Atom]\n\n\n\nbonds\ndict[tuple[str, str], Bond]\n\n\n\npairs\ndict[tuple[str, str], Pair]\n\n\n\nangles\ndict[tuple[str, str, str], Angle]\n\n\n\nproper_dihedrals\ndict[tuple[str, str, str, str], MultipleDihedrals]\n\n\n\nimproper_dihedrals\ndict[tuple[str, str, str, str], Dihedral]\n\n\n\nposition_restraints\ndict[str, PositionRestraint]\n\n\n\ndihedral_restraints\ndict[tuple[str, str, str, str], DihedralRestraint]\n\n\n\nradicals\ndict[str, Atom]\ndict mapping atom indices to atom objects for storing all radical atoms\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\ntest_for_radicals\nUpdates radical status per atom and in topology.\n\n\n\n\n\ntopology.topology.MoleculeType.reindex_atomnrs()\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict, mapping of old atom number strings to new ones\n\n\n\ntopology.topology.MoleculeType.test_for_radicals()\nUpdates radical status per atom and in topology.\nIterate over all atoms and designate them as radicals if they have fewer bounds than their natural bond order.\n\n\n\n\n\ntopology.topology.Topology(self, top, parametrizer=BasicParameterizer())\nSmart container for parsed topology data.\nA topology keeps track of connections when bonds are broken or formed. Reparametrization is triggerd automatically if to_dict is called after bonds have changed.\nAssumptions:\n\nthe topology of interest (the protein) is in section ‘moleculetype_0’.\n\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ntop\nTopologyDict\nA dictionary containing the parsed topology data, produced by kimmdy.parsing.read_top\nrequired\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nbind_bond\nAdd a bond in topology.\n\n\nbreak_bond\nBreak bonds in topology homolytically.\n\n\ndel_atom\nDeletes atom\n\n\nreindex_atomnrs\nReindex atom numbers in topology.\n\n\nvalidate_bond\nValidates bond consistency between both atoms and top\n\n\n\n\n\ntopology.topology.Topology.bind_bond(atompair_addresses)\nAdd a bond in topology.\nModifies the topology dictionary in place. It keeps track of affected terms in the topology via a graph representation of the topology and applies the necessary changes to bonds, angles and dihedrals (proper and improper). Furthermore, it modifies to function types in the topology to account for radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nAtoms to bind together.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.break_bond(atompair_addresses)\nBreak bonds in topology homolytically.\nRemoves bond, angles and dihedrals where atompair was involved. Modifies the topology dictionary in place. Atom pairs become radicals.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natompair_addresses\ntuple[TopologyAtomAddress, TopologyAtomAddress]\nBetween which atoms to break the bond.\nrequired\n\n\n\n\n\n\n\ntopology.topology.Topology.del_atom(atom_nr, parameterize=True)\nDeletes atom\nDeletes atom and all attached bonds. Reindexes the top and updates the parameters if requested.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\natom_nr\nstr\n1-based atom number as string to delete\nrequired\n\n\nparameterize\nbool\nIf true and bonds are removed triggers reparameterization, by default True\nTrue\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nupdate_map\nDict, mapping of old atom number strings to new ones.\n\n\n\n\n\n\n\ntopology.topology.Topology.reindex_atomnrs()\nReindex atom numbers in topology.\nStarts at index 1. This also updates the numbers for bonds, angles, dihedrals and pairs. Returns a dict of all moleculetypes to their update maps (old -> new).\n\n\n\ntopology.topology.Topology.validate_bond(atm1, atm2)\nValidates bond consistency between both atoms and top Returns True if bond exists, False if not. Raises RuntimeError if bond is not consistent."
+    "text": "schema\nHandle the schema for the config file. To be used by the config module to validate the config file and set defaults for the Config object.\nReserved keywords: - pytype - default - description - type - required\n\n\n\n\n\nName\nDescription\n\n\n\n\nSequence\nA sequence of tasks.\n\n\n\n\n\nschema.Sequence(self, tasks)\nA sequence of tasks.\nTasks can be grouped together by using a dictionary with the following keys: - mult: number of times to repeat the tasks - tasks: list of tasks to repeat\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\ntasks\n\nlist of tasks\n\n\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nconvert_schema_to_dict\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\nflatten_scheme\nRecursively get properties and their desicripions from the scheme\n\n\ngenerate_markdown_table\nGenerate markdown table from scheme\n\n\nget_combined_scheme\nReturn the schema for the config file.\n\n\nload_kimmdy_schema\nReturn the schema for the config file\n\n\nload_plugin_schemas\nReturn the schemas for the reaction plugins known to kimmdy\n\n\nprune\nRemove empty dicts from a nested dict\n\n\n\n\n\nschema.convert_schema_to_dict(dictionary)\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndictionary\ndict\ndictionary from a raw json schema\nrequired\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nnested dictionary where each leaf entry is a dictionary with the\n“pytype”, “default” and “description” keys.\n\n\n\n\n\n\n\nschema.flatten_scheme(scheme, section='')\nRecursively get properties and their desicripions from the scheme\n\n\n\nschema.generate_markdown_table(scheme, append=False)\nGenerate markdown table from scheme\nUsed in documentation generation.\n\n\n\nschema.get_combined_scheme()\nReturn the schema for the config file.\nNested scheme where each leaf entry is a dictionary with the “pytype”, “default” and “description”. Contains the schema for the main kimmdy config file and all the plugins known at runtime.\n\n\n\nschema.load_kimmdy_schema()\nReturn the schema for the config file\n\n\n\nschema.load_plugin_schemas()\nReturn the schemas for the reaction plugins known to kimmdy\n\n\n\nschema.prune(d)\nRemove empty dicts from a nested dict"
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+    "text": "Name\nDescription\n\n\n\n\nconvert_schema_to_dict\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\nflatten_scheme\nRecursively get properties and their desicripions from the scheme\n\n\ngenerate_markdown_table\nGenerate markdown table from scheme\n\n\nget_combined_scheme\nReturn the schema for the config file.\n\n\nload_kimmdy_schema\nReturn the schema for the config file\n\n\nload_plugin_schemas\nReturn the schemas for the reaction plugins known to kimmdy\n\n\nprune\nRemove empty dicts from a nested dict\n\n\n\n\n\nschema.convert_schema_to_dict(dictionary)\nConvert a dictionary from a raw json schema to a nested dictionary\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\ndictionary\ndict\ndictionary from a raw json schema\nrequired\n\n\n\n\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nnested dictionary where each leaf entry is a dictionary with the\n“pytype”, “default” and “description” keys.\n\n\n\n\n\n\n\nschema.flatten_scheme(scheme, section='')\nRecursively get properties and their desicripions from the scheme\n\n\n\nschema.generate_markdown_table(scheme, append=False)\nGenerate markdown table from scheme\nUsed in documentation generation.\n\n\n\nschema.get_combined_scheme()\nReturn the schema for the config file.\nNested scheme where each leaf entry is a dictionary with the “pytype”, “default” and “description”. Contains the schema for the main kimmdy config file and all the plugins known at runtime.\n\n\n\nschema.load_kimmdy_schema()\nReturn the schema for the config file\n\n\n\nschema.load_plugin_schemas()\nReturn the schemas for the reaction plugins known to kimmdy\n\n\n\nschema.prune(d)\nRemove empty dicts from a nested dict"
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-    "text": "tasks\nThe tasks module holds the TaskFiles class which organizes input and output paths and the Task class for steps in the runmanager.\n\n\n\n\n\nName\nDescription\n\n\n\n\nAutoFillDict\nDictionary that gets populated by calling get_missing.\n\n\nTask\nA task to be performed as as a step in the RunManager.\n\n\nTaskFiles\nClass for Task input and output files and directories.\n\n\n\n\n\ntasks.AutoFillDict(self, get_missing)\nDictionary that gets populated by calling get_missing.\n\n\n\ntasks.Task(self, runmng, f, kwargs=None, out=None)\nA task to be performed as as a step in the RunManager.\nA task consists of a function and its keyword arguments. Calling a taks calls the stored function. The function must return a TaskFiles object.\n\n\nrunmng Runmanager instance from which the task is called f Function that will be called when the task is called kwargs kwargs to be passed to f out If not None, an output dir will be created with this name\n\n\n\n\ntasks.TaskFiles(get_latest, input=field(default_factory=dict), output=field(default_factory=dict), outputdir=Path(), logger=logging.getLogger('kimmdy.basetask'))\nClass for Task input and output files and directories.\nHosts the input and output file paths belonging to a task. A function or method that wants to be callable as a Task has to return a TaskFiles object. The input defaultdict is populated on the fly using get_latest of the runmanager to find newest files. Files which can not be found by get_latest must be added manually.\n\n\nget_latest: Runmanager.get_latest function that returns paths to the latest file of given type. input: Input file paths for a Task. Is populated by get_latest or manually. output: Output file paths for a Task. Is populated by runmanager._discover_output_files or manually. outputdir: Output directory for a Task. Typically populated by create_task_directory called by Task. logger: Logger for a Task. Initialized in create_task_directory.\n\n\n\n>>> class run():\n>>>     def get_latest(self, s):\n>>>         return f\"latest {s}\"\n>>> runmng = run()\n>>> files = TaskFiles(runmng)\n>>> files.input\n>>> files.input[\"top\"]\n{'top': 'latest top'}\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\ncreate_task_directory\nCreates TaskFiles object, output directory, logger and symlinks ff.\n\n\n\n\n\ntasks.create_task_directory(runmng, postfix)\nCreates TaskFiles object, output directory, logger and symlinks ff.\nGets called when a Task is called (from the runmanager.tasks queue)."
+    "text": "tasks\nThe tasks module holds the TaskFiles class which organizes input and output paths and the Task class for steps in the runmanager.\n\n\n\n\n\nName\nDescription\n\n\n\n\nAutoFillDict\nDictionary that gets populated by calling get_missing.\n\n\nTask\nA task to be performed as as a step in the RunManager.\n\n\nTaskFiles\nClass for Task input and output files and directories.\n\n\n\n\n\ntasks.AutoFillDict(self, get_missing)\nDictionary that gets populated by calling get_missing.\n\n\n\ntasks.Task(self, runmng, f, kwargs=None, out=None)\n\n\nrunmng Runmanager instance from which the task is called f Function that will be called when the task is called kwargs kwargs to be passed to f out If not None, an output dir will be created with this name\n\n\n\n\ntasks.TaskFiles(get_latest, input=field(default_factory=dict), output=field(default_factory=dict), outputdir=Path(), logger=logging.getLogger('kimmdy.basetask'))\n\n\nget_latest: Runmanager.get_latest function that returns paths to the latest file of given type. input: Input file paths for a Task. Is populated by get_latest or manually. output: Output file paths for a Task. Is populated by runmanager._discover_output_files or manually. outputdir: Output directory for a Task. Typically populated by create_task_directory called by Task. logger: Logger for a Task. Initialized in create_task_directory.\n\n\n\n>>> class run():\n>>>     def get_latest(self, s):\n>>>         return f\"latest {s}\"\n>>> runmng = run()\n>>> files = TaskFiles(runmng)\n>>> files.input\n>>> files.input[\"top\"]\n{'top': 'latest top'}\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\ncreate_task_directory\nCreates TaskFiles object, output directory, logger and symlinks ff.\n\n\n\n\n\ntasks.create_task_directory(runmng, postfix)\nCreates TaskFiles object, output directory, logger and symlinks ff.\nGets called when a Task is called (from the runmanager.tasks queue).",
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-    "text": "Name\nDescription\n\n\n\n\nAutoFillDict\nDictionary that gets populated by calling get_missing.\n\n\nTask\nA task to be performed as as a step in the RunManager.\n\n\nTaskFiles\nClass for Task input and output files and directories.\n\n\n\n\n\ntasks.AutoFillDict(self, get_missing)\nDictionary that gets populated by calling get_missing.\n\n\n\ntasks.Task(self, runmng, f, kwargs=None, out=None)\nA task to be performed as as a step in the RunManager.\nA task consists of a function and its keyword arguments. Calling a taks calls the stored function. The function must return a TaskFiles object.\n\n\nrunmng Runmanager instance from which the task is called f Function that will be called when the task is called kwargs kwargs to be passed to f out If not None, an output dir will be created with this name\n\n\n\n\ntasks.TaskFiles(get_latest, input=field(default_factory=dict), output=field(default_factory=dict), outputdir=Path(), logger=logging.getLogger('kimmdy.basetask'))\nClass for Task input and output files and directories.\nHosts the input and output file paths belonging to a task. A function or method that wants to be callable as a Task has to return a TaskFiles object. The input defaultdict is populated on the fly using get_latest of the runmanager to find newest files. Files which can not be found by get_latest must be added manually.\n\n\nget_latest: Runmanager.get_latest function that returns paths to the latest file of given type. input: Input file paths for a Task. Is populated by get_latest or manually. output: Output file paths for a Task. Is populated by runmanager._discover_output_files or manually. outputdir: Output directory for a Task. Typically populated by create_task_directory called by Task. logger: Logger for a Task. Initialized in create_task_directory.\n\n\n\n>>> class run():\n>>>     def get_latest(self, s):\n>>>         return f\"latest {s}\"\n>>> runmng = run()\n>>> files = TaskFiles(runmng)\n>>> files.input\n>>> files.input[\"top\"]\n{'top': 'latest top'}"
+    "text": "Name\nDescription\n\n\n\n\nAutoFillDict\nDictionary that gets populated by calling get_missing.\n\n\nTask\nA task to be performed as as a step in the RunManager.\n\n\nTaskFiles\nClass for Task input and output files and directories.\n\n\n\n\n\ntasks.AutoFillDict(self, get_missing)\nDictionary that gets populated by calling get_missing.\n\n\n\ntasks.Task(self, runmng, f, kwargs=None, out=None)\n\n\nrunmng Runmanager instance from which the task is called f Function that will be called when the task is called kwargs kwargs to be passed to f out If not None, an output dir will be created with this name\n\n\n\n\ntasks.TaskFiles(get_latest, input=field(default_factory=dict), output=field(default_factory=dict), outputdir=Path(), logger=logging.getLogger('kimmdy.basetask'))\n\n\nget_latest: Runmanager.get_latest function that returns paths to the latest file of given type. input: Input file paths for a Task. Is populated by get_latest or manually. output: Output file paths for a Task. Is populated by runmanager._discover_output_files or manually. outputdir: Output directory for a Task. Typically populated by create_task_directory called by Task. logger: Logger for a Task. Initialized in create_task_directory.\n\n\n\n>>> class run():\n>>>     def get_latest(self, s):\n>>>         return f\"latest {s}\"\n>>> runmng = run()\n>>> files = TaskFiles(runmng)\n>>> files.input\n>>> files.input[\"top\"]\n{'top': 'latest top'}",
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-    "text": "topology.utils\n\n\n\n\n\nName\nDescription\n\n\n\n\nget_moleculetype_atomics\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nget_moleculetype_header\nGet content of the header of a moleculetype from a topology dict.\n\n\nget_protein_section\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nget_top_section\nGet content of a section from a topology dict.\n\n\nset_moleculetype_atomics\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nset_protein_section\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nset_top_section\nSet content of a section from a topology dict.\n\n\n\n\n\ntopology.utils.get_moleculetype_atomics(top, moleculetype)\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_moleculetype_header(top, moleculetype)\nGet content of the header of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_protein_section(top, name)\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.get_top_section(top, name, moleculetype=None)\nGet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_moleculetype_atomics(top, moleculetype, atomics)\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_protein_section(top, name, value)\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.set_top_section(top, name, value, moleculetype=None)\nSet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result."
+    "text": "kmc\nKinetic Monte Carlo (KMC) classes and functions.\nIn our system, the reaction rate r = (deterministic) reaction constant k = stochastic reaction constant c (from gillespie 1977) = propensity a (from Anderson 2007) because of the fundamental premise of chemical kinetics and because we have one reactant molecule\n\n\n\n\n\nName\nDescription\n\n\n\n\nKMCResult\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nkmc.KMCResult(recipe=field(default_factory=lambda : Recipe([], [], [])), reaction_probability=None, time_delta=None, time_start=None)\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nrecipe\nRecipe\nSingle sequence of RecipeSteps to build product\n\n\nreaction_probability\nOptional[list[float]]\nIntegral of reaction propensity with respect to time\n\n\ntime_delta\nOptional[float]\nMC time jump during which the reaction occurs [ps]\n\n\ntime_start\nOptional[float]\nTime, from which the reaction starts. The reaction changes the geometry/topology of this timestep and continues from there. [ps]\n\n\n\n\n\n\n\n\n\n\n\nName\nDescription\n\n\n\n\nextrande\nExtrande KMC\n\n\nextrande_mod\nModified Extrande KMC\n\n\nfrm\nFirst Reaction Method variant of Kinetic Monte Carlo.\n\n\nrf_kmc\nRejection-Free Monte Carlo.\n\n\n\n\n\nkmc.extrande(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nExtrande KMC\nImplemented as in Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.extrande_mod(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nModified Extrande KMC\nImproved implementation of Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923 Changes: The considered time window is chosen to be a window containing constant rates. This prevents very small tau caused by a spike in the rate at a later point. As a side effect, the upper rate bound b and current rate a0 are the same, and the ‘extra’ side channel can not be triggered anymore.\nThis should be more efficient given a limited number of time windows containing constant rates.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.frm(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng(), MD_time=None)\nFirst Reaction Method variant of Kinetic Monte Carlo. takes RecipeCollection and choses a recipe based on which reaction would occur.\nCompare e.g. Wikipedia KMC - time dependent\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nto generate random numbers in the KMC step\ndefault_rng()\n\n\nMD_time\nOptional[float]\ntime [ps] to compare conformational events with reaction events in the time domain\nNone\n\n\n\n\n\n\n\nkmc.rf_kmc(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng())\nRejection-Free Monte Carlo. Takes RecipeCollection and choses a recipe based on the relative propensity of the events. The ‘start’ time of the reaction is the time of the highest rate of the accepted reaction.\nCompare e.g. Wikipedia KMC - rejection free\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()",
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+    "text": "Name\nDescription\n\n\n\n\nKMCResult\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nkmc.KMCResult(recipe=field(default_factory=lambda : Recipe([], [], [])), reaction_probability=None, time_delta=None, time_start=None)\nThe result of a KMC step. Similar to a Recipe but for the concrete realization of a reaction.\n\n\n\n\n\nName\nType\nDescription\n\n\n\n\nrecipe\nRecipe\nSingle sequence of RecipeSteps to build product\n\n\nreaction_probability\nOptional[list[float]]\nIntegral of reaction propensity with respect to time\n\n\ntime_delta\nOptional[float]\nMC time jump during which the reaction occurs [ps]\n\n\ntime_start\nOptional[float]\nTime, from which the reaction starts. The reaction changes the geometry/topology of this timestep and continues from there. [ps]",
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-    "text": "Name\nDescription\n\n\n\n\nget_moleculetype_atomics\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nget_moleculetype_header\nGet content of the header of a moleculetype from a topology dict.\n\n\nget_protein_section\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nget_top_section\nGet content of a section from a topology dict.\n\n\nset_moleculetype_atomics\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\n\n\nset_protein_section\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\nset_top_section\nSet content of a section from a topology dict.\n\n\n\n\n\ntopology.utils.get_moleculetype_atomics(top, moleculetype)\nGet content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_moleculetype_header(top, moleculetype)\nGet content of the header of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.get_protein_section(top, name)\nGet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.get_top_section(top, name, moleculetype=None)\nGet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_moleculetype_atomics(top, moleculetype, atomics)\nSet content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.\n\n\n\ntopology.utils.set_protein_section(top, name, value)\nSet content of a section in the first moleculetype (protein) from a topology dict.\n\n\n\ntopology.utils.set_top_section(top, name, value, moleculetype=None)\nSet content of a section from a topology dict.\nResolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result."
+    "text": "Name\nDescription\n\n\n\n\nextrande\nExtrande KMC\n\n\nextrande_mod\nModified Extrande KMC\n\n\nfrm\nFirst Reaction Method variant of Kinetic Monte Carlo.\n\n\nrf_kmc\nRejection-Free Monte Carlo.\n\n\n\n\n\nkmc.extrande(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nExtrande KMC\nImplemented as in Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.extrande_mod(recipe_collection, tau_scale, logger=logging.getLogger(__name__), rng=default_rng())\nModified Extrande KMC\nImproved implementation of Stochastic Simulation of Biomolecular Networks in Dynamic Environments 10.1371/journal.pcbi.1004923 Changes: The considered time window is chosen to be a window containing constant rates. This prevents very small tau caused by a spike in the rate at a later point. As a side effect, the upper rate bound b and current rate a0 are the same, and the ‘extra’ side channel can not be triggered anymore.\nThis should be more efficient given a limited number of time windows containing constant rates.\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()\n\n\ntau_scale\nfloat\nScaling factor for tau, by default 1.0\nrequired\n\n\n\n\n\n\n\n\n\nType\nDescription\n\n\n\n\nKMCResult\ntime delta set to 0\n\n\n\n\n\n\n\nkmc.frm(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng(), MD_time=None)\nFirst Reaction Method variant of Kinetic Monte Carlo. takes RecipeCollection and choses a recipe based on which reaction would occur.\nCompare e.g. Wikipedia KMC - time dependent\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nto generate random numbers in the KMC step\ndefault_rng()\n\n\nMD_time\nOptional[float]\ntime [ps] to compare conformational events with reaction events in the time domain\nNone\n\n\n\n\n\n\n\nkmc.rf_kmc(recipe_collection, logger=logging.getLogger(__name__), rng=default_rng())\nRejection-Free Monte Carlo. Takes RecipeCollection and choses a recipe based on the relative propensity of the events. The ‘start’ time of the reaction is the time of the highest rate of the accepted reaction.\nCompare e.g. Wikipedia KMC - rejection free\n\n\n\n\n\nName\nType\nDescription\nDefault\n\n\n\n\nrecipe_collection\nRecipeCollection\nfrom which one will be choosen\nrequired\n\n\nrng\nnp.random.Generator\nfunction to generate random numbers in the KMC step\ndefault_rng()",
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+    "text": "How-To Guides\n\n\n\n Back to top",
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+      "Guide",
+      "How-To"
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+    "title": "Write Reaction Plugins",
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+    "text": "Write Reaction Plugins\nTODO\n\n\n\n\n Back to top",
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+      "Guide",
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+    "title": "Visualize Topologies",
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+    "text": "Hexala\n\nfrom kimmdy.parsing import read_top\nfrom kimmdy.topology.topology import Topology\nfrom pathlib import Path\nfrom kimmdy.tools import write_top_as_dot\n\n\nala_top = read_top(Path('../../tests/test_files/test_topology/urea.top'), use_gmx_dir=False)\ntop = Topology(ala_top)\n\nwrite_top_as_dot(top, \"ala-top.dot\")\n\n\n\n\n\n\n\n\n\nG\n\n\n\n1 C\n\n1 C\n\n\n\n2 O\n\n2 O\n\n\n\n1 C--2 O\n\n\n\n\n3 N\n\n3 N\n\n\n\n1 C--3 N\n\n\n\n\n6 N\n\n6 N\n\n\n\n1 C--6 N\n\n\n\n\n4 H\n\n4 H\n\n\n\n3 N--4 H\n\n\n\n\n5 H\n\n5 H\n\n\n\n3 N--5 H\n\n\n\n\n7 H\n\n7 H\n\n\n\n6 N--7 H\n\n\n\n\n8 H\n\n8 H\n\n\n\n6 N--8 H\n\n\n\n\n\n\n\nFigure 1: A diagram of the ala topology\n\n\n\n\n\n\n\n\n\n Back to top",
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+      "Guide",
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+    "title": "Guide",
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+    "text": "Welcome to the KIMMDY documentation. Here you will find all the information you need to get started with KIMMDY.\n\n\n\n Back to top",
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+    "title": "Tutorials",
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+    "text": "Tutorials to help you get familiar with KIMMDY.\n\n\n\n Back to top",
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-    "text": "In this tutorial, you will learn how to create your own reaction plugin in a GitHub repository."
+    "text": "In this tutorial, you will learn how to create your own reaction plugin in a GitHub repository.",
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     "section": "Creating a GitHub repository",
-    "text": "Creating a GitHub repository\nBy creating a GitHub repository, you have version control for your plugin and can share it with others. To set it up, follow these instructions."
+    "text": "Creating a GitHub repository\nBy creating a GitHub repository, you have version control for your plugin and can share it with others. To set it up, follow these instructions.",
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     "title": "2. Writing a Reaction Plugin",
     "section": "Adding the functionality of the plugin",
-    "text": "Adding the functionality of the plugin\n\nMain code\nA reaction plugin has to be a derived class from the ReactionPlugin base class. Such a class has the attributes name, runmng and config and the method get_recipe_collection, which takes a TaskFiles object as argument and returns a RecipeCollection.\nThe name is a simple string and may be useful for logging. runmng is the central RunManager of a kimmdy run and has plenty of useful attributes for your plugin, especially the system Topology, which can be accessed via self.runmg.top. config contains the reaction plugin configuration as specified in the kimmdy configuration file (typically named kimmdy.yml). A RecipeCollection contains Recipes with predefined RecipeSteps that can be used to define the modification to the system for the reaction. A Recipe also contains the rates of the specified reaction and the timespans during which the corresponding rates are valid. An example plugin can be seen below.\n\n\nPlugin main code (reaction.py)\nfrom kimmdy.recipe import (\n    Bind,\n    Recipe,\n    RecipeCollection,\n)\nfrom kimmdy.plugins import ReactionPlugin\nfrom kimmdy.tasks import TaskFiles\nfrom kimmdy.utils import (\n    get_atomnrs_from_plumedid,\n)\nfrom kimmdy.parsing import (\n    read_plumed,\n    read_distances_dat,\n)\n\n\nclass BindReaction(ReactionPlugin):\n    \"\"\"Reaction to bind two particles if they are in proximity\n    \"\"\"\n\n    def get_recipe_collection(self, files: TaskFiles):\n        logger = files.logger\n        logger.debug(\"Getting recipe for reaction: Bind\")\n\n        # get cutoff distance from config, unit is [nm]\n        cutoff = self.config.distance\n\n        # Initialization of objects from files\n        distances = read_distances_dat(files.input[\"plumed_out\"])\n        plumed = read_plumed(files.input[\"plumed\"])\n\n        recipes = []\n        # check distances file for values lower than the cutoff\n        for plumedid, dists in distances.items():\n            if plumedid == \"time\":\n                continue\n            # checks only last frame\n            if dists[-1] < cutoff:\n                # get atomnrs from plumedid \n                atomnrs = get_atomnrs_from_plumedid(plumedid, plumed)\n                recipes.append(\n                    Recipe(\n                        recipe_steps=[\n                            Bind(atom_id_1=atomnrs[0], atom_id_2=atomnrs[1]),\n                        ],\n                        rates=[1],\n                        timespans=[(distances[\"time\"][0], distances[\"time\"][-1])],\n                    )\n                )\n\n        return RecipeCollection(recipes)\n\n\n\n\nConfiguration file schema\nA plugin defines which variables it needs in a schema. The schema can contain default values and types of these variables. For a Kimmdy run, reaction plugin variables are defined in the configuration file (kimmdy.yml). An example schema can be seen below.\n\n\nPlugin schema (kimmdy-yaml-schema.json)\n{\n  \"$schema\": \"https://json-schema.org/draft/2020-12/schema\",\n  \"type\": \"object\",\n  \"$id\": \"bind-config\",\n  \"description\": \"Settings for bind reactions\",\n  \"additionalProperties\": false,\n  \"properties\": {\n    \"distance\": {\n      \"description\": \"Cutoff distance for two particles to bind [nm]\",\n      \"type\": \"float\",\n      \"pytype\": \"float\"\n    },\n    \"kmc\": {\n      \"description\": \"KMC algorithm for this reaction.\",\n      \"type\": \"string\",\n      \"pytype\": \"str\",\n      \"enum\": [\"rfkmc\", \"frm\", \"extrande\"],\n      \"default\": \"rfkmc\"\n    }\n  },\n  \"required\": [\"distance\"]\n}"
+    "text": "Adding the functionality of the plugin\n\nMain code\nA reaction plugin has to be a derived class from the ReactionPlugin base class. Such a class has the attributes name, runmng and config and the method get_recipe_collection, which takes a TaskFiles object as argument and returns a RecipeCollection.\nThe name is a simple string and may be useful for logging. runmng is the central RunManager of a kimmdy run and has plenty of useful attributes for your plugin, especially the system Topology, which can be accessed via self.runmg.top. config contains the reaction plugin configuration as specified in the kimmdy configuration file (typically named kimmdy.yml). A RecipeCollection contains Recipes with predefined RecipeSteps that can be used to define the modification to the system for the reaction. A Recipe also contains the rates of the specified reaction and the timespans during which the corresponding rates are valid. An example plugin can be seen below.\n\n\nPlugin main code (reaction.py)\nfrom kimmdy.recipe import (\n    Bind,\n    Recipe,\n    RecipeCollection,\n)\nfrom kimmdy.plugins import ReactionPlugin\nfrom kimmdy.tasks import TaskFiles\nfrom kimmdy.utils import (\n    get_atomnrs_from_plumedid,\n)\nfrom kimmdy.parsing import (\n    read_plumed,\n    read_distances_dat,\n)\n\n\nclass BindReaction(ReactionPlugin):\n    \"\"\"Reaction to bind two particles if they are in proximity\n    \"\"\"\n\n    def get_recipe_collection(self, files: TaskFiles):\n        logger = files.logger\n        logger.debug(\"Getting recipe for reaction: Bind\")\n\n        # get cutoff distance from config, unit is [nm]\n        cutoff = self.config.distance\n\n        # Initialization of objects from files\n        distances = read_distances_dat(files.input[\"plumed_out\"])\n        plumed = read_plumed(files.input[\"plumed\"])\n\n        recipes = []\n        # check distances file for values lower than the cutoff\n        for plumedid, dists in distances.items():\n            if plumedid == \"time\":\n                continue\n            # checks only last frame\n            if dists[-1] < cutoff:\n                # get atomnrs from plumedid \n                atomnrs = get_atomnrs_from_plumedid(plumedid, plumed)\n                recipes.append(\n                    Recipe(\n                        recipe_steps=[\n                            Bind(atom_id_1=atomnrs[0], atom_id_2=atomnrs[1]),\n                        ],\n                        rates=[1],\n                        timespans=[(distances[\"time\"][0], distances[\"time\"][-1])],\n                    )\n                )\n\n        return RecipeCollection(recipes)\n\n\n\n\nConfiguration file schema\nA plugin defines which variables it needs in a schema. The schema can contain default values and types of these variables. For a Kimmdy run, reaction plugin variables are defined in the configuration file (kimmdy.yml). An example schema can be seen below.\n\n\nPlugin schema (kimmdy-yaml-schema.json)\n{\n  \"$schema\": \"https://json-schema.org/draft/2020-12/schema\",\n  \"type\": \"object\",\n  \"$id\": \"bind-config\",\n  \"description\": \"Settings for bind reactions\",\n  \"additionalProperties\": false,\n  \"properties\": {\n    \"distance\": {\n      \"description\": \"Cutoff distance for two particles to bind [nm]\",\n      \"type\": \"float\",\n      \"pytype\": \"float\"\n    },\n    \"kmc\": {\n      \"description\": \"KMC algorithm for this reaction.\",\n      \"type\": \"string\",\n      \"pytype\": \"str\",\n      \"enum\": [\"rfkmc\", \"frm\", \"extrande\"],\n      \"default\": \"rfkmc\"\n    }\n  },\n  \"required\": [\"distance\"]\n}",
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     "title": "2. Writing a Reaction Plugin",
     "section": "Making a python package",
-    "text": "Making a python package\nIt is necessary to make the plugin a python package to interface with Kimmdy. For this, package setup configuration files are necessary, for example setup.py and setup.cfg. In setup.cfg dependencies can be specified, which will be installed alongside the plugin. The interface with kimmdy is specified in the [options.entry_points] section. This section needs to refer to the class we created in the plugin main code and assign it to kimmdy.reaction_plugins, i.e. kimmdy.reaction_plugins = bind = <path>.<to>.<main file>:<ClassName>. Also, the directory containing the source code (typically src) is defined in [options.packages.find]. An example for setup.py and setup.cfg can be found below.\n\n\nsetup.py\nfrom setuptools import setup\n\nsetup()\n\n\n\n\nsetup.cfg\n[metadata]\nname = kimmdy-reactions\nversion = 0.1\nlicense = GPL-3.0 \ndescription = Reaction template for KIMMDY\nlong_description = file: README.md\nauthor = Eric Hartmann\nauthor_email = eric.Hartmann@h-its.org\nclassifiers=\n        Programming Language :: Python :: 3\n        License :: OSI Approved :: MIT License\n        Operating System :: OS Independent\n\n[options]\npackages = find:\npackage_dir =\n    =src\ninclude_package_data = True\ninstall_requires =\n    MDAnalysis\n\npython_requires = >= 3.9\n\n[options.packages.find]\nwhere=src\n\n[options.entry_points]\nkimmdy.reaction_plugins =\n    bind = bind.reaction:BindReaction\n\n\nThe main code and configuration schema file should then be moved to the specified source directory in a directory that has the name of the reaction plugin, i.e. src/<plugin name>/."
+    "text": "Making a python package\nIt is necessary to make the plugin a python package to interface with Kimmdy. For this, package setup configuration files are necessary, for example setup.py and setup.cfg. In setup.cfg dependencies can be specified, which will be installed alongside the plugin. The interface with kimmdy is specified in the [options.entry_points] section. This section needs to refer to the class we created in the plugin main code and assign it to kimmdy.reaction_plugins, i.e. kimmdy.reaction_plugins = bind = <path>.<to>.<main file>:<ClassName>. Also, the directory containing the source code (typically src) is defined in [options.packages.find]. An example for setup.py and setup.cfg can be found below.\n\n\nsetup.py\nfrom setuptools import setup\n\nsetup()\n\n\n\n\nsetup.cfg\n[metadata]\nname = kimmdy-reactions\nversion = 0.1\nlicense = GPL-3.0 \ndescription = Reaction template for KIMMDY\nlong_description = file: README.md\nauthor = Eric Hartmann\nauthor_email = eric.Hartmann@h-its.org\nclassifiers=\n        Programming Language :: Python :: 3\n        License :: OSI Approved :: MIT License\n        Operating System :: OS Independent\n\n[options]\npackages = find:\npackage_dir =\n    =src\ninclude_package_data = True\ninstall_requires =\n    MDAnalysis\n\npython_requires = >= 3.9\n\n[options.packages.find]\nwhere=src\n\n[options.entry_points]\nkimmdy.reaction_plugins =\n    bind = bind.reaction:BindReaction\n\n\nThe main code and configuration schema file should then be moved to the specified source directory in a directory that has the name of the reaction plugin, i.e. src/<plugin name>/.",
+    "crumbs": [
+      "Guide",
+      "Tutorials",
+      "2. Writing a Reaction Plugin"
+    ]
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     "objectID": "guide/tutorials/write-plugin.html#improving-code-quality-and-reproducibility",
     "href": "guide/tutorials/write-plugin.html#improving-code-quality-and-reproducibility",
     "title": "2. Writing a Reaction Plugin",
     "section": "Improving code quality and reproducibility",
-    "text": "Improving code quality and reproducibility\nAdding tests will help in ensuring the plugin is working as expected. An example would help users to understand what your plugin does."
-  },
-  {
-    "objectID": "guide/tutorials/index.html",
-    "href": "guide/tutorials/index.html",
-    "title": "Tutorials",
-    "section": "",
-    "text": "Tutorials to help you get familiar with KIMMDY.\n\n\n\n Back to top"
-  },
-  {
-    "objectID": "guide/explanation/index.html",
-    "href": "guide/explanation/index.html",
-    "title": "Explanations",
-    "section": "",
-    "text": "Pages that help you understand the inner workings of KIMMDY\n\n\n\n Back to top"
-  },
-  {
-    "objectID": "guide/how_to/contribute.html",
-    "href": "guide/how_to/contribute.html",
-    "title": "Contribute",
-    "section": "",
-    "text": "KIMMDY uses conventional commits and semantic versioning, automated via release please.\nIf a PR adds multiple commits, we use the squash and merge option to keep the commit history clean. If a PR unavoidably contains changes the message can be edited before merging to ensure release please picks up all changes.\nThe following example message (first line is the title in the GitHub UI, the rest is the body in the window below):\nfeat: this is a release-please test\n\nIt should add 3 features and a 2 fixes\nMaybe this first body is the important\npart of the commit message\n\nfix(ci): release please adds all the things\n  BREAKING-CHANGE: does this work?\n\nfeat(ci): update encode to support unicode\n  do I add a body here?\n\nfeat(ci): what if this doesn't have a body?\n\nfix(ci): or this?\nGenerates the following changelog:\n:robot: I have created a release *beep* *boop*\n---\n\n\n## [4.0.0](https://github.com/hits-mbm-dev/kimmdy/compare/v3.6.0...v4.0.0) (2023-08-11)\n\n\n### ⚠ BREAKING CHANGES\n\n* **ci:** does this work?\n\n### Features\n\n* **ci:** update encode to support unicode ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n* **ci:** what if this doesn't have a body? ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n* this is a release-please test ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n\n\n### Bug Fixes\n\n* **ci:** or this? ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n* **ci:** release please adds all the things ([d9f16ad](https://github.com/hits-mbm-dev/kimmdy/commit/d9f16adb7470479a9e700ffd86597784caa2afe7))\n\n---\nThis PR was generated with [Release Please](https://github.com/googleapis/release-please). See [documentation](https://github.com/googleapis/release-please#release-please).\n\n\nFor developoment, we provide a docker image containing gromacs and multiple python versions to test against.\nTo run the test locally, you must:\n\ninstall docker\ninstall act, easiest option is with github cli\n\ninstall github cli (gh)\ngh extension install https://github.com/nektos/gh-act\n\nrun tests with gh extension exec act -j test --artifact-server-path ./artifacts\n\ncustomize which python versions to test in tox.ini\nhtml coverage report is exported into artifacts"
-  },
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-    "href": "guide/how_to/contribute.html#local-testing",
-    "title": "Contribute",
-    "section": "",
-    "text": "For developoment, we provide a docker image containing gromacs and multiple python versions to test against.\nTo run the test locally, you must:\n\ninstall docker\ninstall act, easiest option is with github cli\n\ninstall github cli (gh)\ngh extension install https://github.com/nektos/gh-act\n\nrun tests with gh extension exec act -j test --artifact-server-path ./artifacts\n\ncustomize which python versions to test in tox.ini\nhtml coverage report is exported into artifacts"
-  },
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-    "objectID": "guide/how_to/plugins.html",
-    "href": "guide/how_to/plugins.html",
-    "title": "Write Reaction Plugins",
-    "section": "",
-    "text": "Write Reaction Plugins\nTODO\n\n\n\n\n Back to top"
-  },
-  {
-    "objectID": "guide/how_to/topology.html",
-    "href": "guide/how_to/topology.html",
-    "title": "Visualize Topologies",
-    "section": "",
-    "text": "Hexala\n\nfrom kimmdy.parsing import read_top\nfrom kimmdy.topology.topology import Topology\nfrom pathlib import Path\nfrom kimmdy.tools import write_top_as_dot\n\n\nala_top = read_top(Path('../../tests/test_files/test_topology/urea.top'), use_gmx_dir=False)\ntop = Topology(ala_top)\n\nwrite_top_as_dot(top, \"ala-top.dot\")\n\n\n\n\n\n\n\n\n\nG\n\n  \n\n1 C\n\n 1 C   \n\n2 O\n\n 2 O   \n\n1 C–2 O\n\n   \n\n3 N\n\n 3 N   \n\n1 C–3 N\n\n   \n\n6 N\n\n 6 N   \n\n1 C–6 N\n\n   \n\n4 H\n\n 4 H   \n\n3 N–4 H\n\n   \n\n5 H\n\n 5 H   \n\n3 N–5 H\n\n   \n\n7 H\n\n 7 H   \n\n6 N–7 H\n\n   \n\n8 H\n\n 8 H   \n\n6 N–8 H\n\n  \n\n\nFigure 1: A diagram of the ala topology\n\n\n\n\n\n\n\n\n Back to top"
+    "text": "Improving code quality and reproducibility\nAdding tests will help in ensuring the plugin is working as expected. An example would help users to understand what your plugin does.",
+    "crumbs": [
+      "Guide",
+      "Tutorials",
+      "2. Writing a Reaction Plugin"
+    ]
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 ]
\ No newline at end of file
diff --git a/docs/site_libs/bootstrap/bootstrap-dark.min.css b/docs/site_libs/bootstrap/bootstrap-dark.min.css
index 89ff8be6..aa3c23b0 100644
--- a/docs/site_libs/bootstrap/bootstrap-dark.min.css
+++ b/docs/site_libs/bootstrap/bootstrap-dark.min.css
@@ -1,10 +1,10 @@
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- * Bootstrap v5.1.3 (https://getbootstrap.com/)
- * Copyright 2011-2021 The Bootstrap Authors
- * Copyright 2011-2021 Twitter, Inc.
+ * Bootstrap  v5.2.2 (https://getbootstrap.com/)
+ * Copyright 2011-2022 The Bootstrap Authors
+ * Copyright 2011-2022 Twitter, Inc.
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var(--bs-accordion-border-color)}.accordion-button:not(.collapsed)::after{background-image:var(--bs-accordion-btn-active-icon);transform:var(--bs-accordion-btn-icon-transform)}.accordion-button::after{flex-shrink:0;-webkit-flex-shrink:0;width:var(--bs-accordion-btn-icon-width);height:var(--bs-accordion-btn-icon-width);margin-left:auto;content:"";background-image:var(--bs-accordion-btn-icon);background-repeat:no-repeat;background-size:var(--bs-accordion-btn-icon-width);transition:var(--bs-accordion-btn-icon-transition)}@media(prefers-reduced-motion: reduce){.accordion-button::after{transition:none}}.accordion-button:hover{z-index:2}.accordion-button:focus{z-index:3;border-color:var(--bs-accordion-btn-focus-border-color);outline:0;box-shadow:var(--bs-accordion-btn-focus-box-shadow)}.accordion-header{margin-bottom:0}.accordion-item{color:var(--bs-accordion-color);background-color:var(--bs-accordion-bg);border:var(--bs-accordion-border-width) solid 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#dee2e6;--bs-pagination-focus-color: #5e88af;--bs-pagination-focus-bg: #e9ecef;--bs-pagination-focus-box-shadow: 0 0 0 0.25rem rgba(30, 66, 135, 0.25);--bs-pagination-active-color: #ffffff;--bs-pagination-active-bg: #1E4287;--bs-pagination-active-border-color: #1E4287;--bs-pagination-disabled-color: #6c757d;--bs-pagination-disabled-bg: #ffffff;--bs-pagination-disabled-border-color: #dee2e6;display:flex;display:-webkit-flex;padding-left:0;list-style:none}.page-link{position:relative;display:block;padding:var(--bs-pagination-padding-y) var(--bs-pagination-padding-x);font-size:var(--bs-pagination-font-size);color:var(--bs-pagination-color);text-decoration:none;-webkit-text-decoration:none;-moz-text-decoration:none;-ms-text-decoration:none;-o-text-decoration:none;background-color:var(--bs-pagination-bg);border:var(--bs-pagination-border-width) solid var(--bs-pagination-border-color);transition:color .15s ease-in-out,background-color .15s ease-in-out,border-color .15s ease-in-out,box-shadow .15s ease-in-out}@media(prefers-reduced-motion: reduce){.page-link{transition:none}}.page-link:hover{z-index:2;color:var(--bs-pagination-hover-color);background-color:var(--bs-pagination-hover-bg);border-color:var(--bs-pagination-hover-border-color)}.page-link:focus{z-index:3;color:var(--bs-pagination-focus-color);background-color:var(--bs-pagination-focus-bg);outline:0;box-shadow:var(--bs-pagination-focus-box-shadow)}.page-link.active,.active>.page-link{z-index:3;color:var(--bs-pagination-active-color);background-color:var(--bs-pagination-active-bg);border-color:var(--bs-pagination-active-border-color)}.page-link.disabled,.disabled>.page-link{color:var(--bs-pagination-disabled-color);pointer-events:none;background-color:var(--bs-pagination-disabled-bg);border-color:var(--bs-pagination-disabled-border-color)}.page-item:not(:first-child) .page-link{margin-left:-1px}.page-item:first-child .page-link{border-top-left-radius:var(--bs-pagination-border-radius);border-bottom-left-radius:var(--bs-pagination-border-radius)}.page-item:last-child .page-link{border-top-right-radius:var(--bs-pagination-border-radius);border-bottom-right-radius:var(--bs-pagination-border-radius)}.pagination-lg{--bs-pagination-padding-x: 1.5rem;--bs-pagination-padding-y: 0.75rem;--bs-pagination-font-size:1.25rem;--bs-pagination-border-radius: 0.5rem}.pagination-sm{--bs-pagination-padding-x: 0.5rem;--bs-pagination-padding-y: 0.25rem;--bs-pagination-font-size:0.875rem;--bs-pagination-border-radius: 0.2em}.badge{--bs-badge-padding-x: 0.65em;--bs-badge-padding-y: 0.35em;--bs-badge-font-size:0.75em;--bs-badge-font-weight: 700;--bs-badge-color: #ffffff;--bs-badge-border-radius: 0.25rem;display:inline-block;padding:var(--bs-badge-padding-y) var(--bs-badge-padding-x);font-size:var(--bs-badge-font-size);font-weight:var(--bs-badge-font-weight);line-height:1;color:var(--bs-badge-color);text-align:center;white-space:nowrap;vertical-align:baseline;border-radius:var(--bs-badge-border-radius)}.badge:empty{display:none}.btn .badge{position:relative;top:-1px}.alert{--bs-alert-bg: transparent;--bs-alert-padding-x: 1rem;--bs-alert-padding-y: 1rem;--bs-alert-margin-bottom: 1rem;--bs-alert-color: inherit;--bs-alert-border-color: transparent;--bs-alert-border: 1px solid var(--bs-alert-border-color);--bs-alert-border-radius: 0.25rem;position:relative;padding:var(--bs-alert-padding-y) var(--bs-alert-padding-x);margin-bottom:var(--bs-alert-margin-bottom);color:var(--bs-alert-color);background-color:var(--bs-alert-bg);border:var(--bs-alert-border);border-radius:var(--bs-alert-border-radius)}.alert-heading{color:inherit}.alert-link{font-weight:700}.alert-dismissible{padding-right:3rem}.alert-dismissible .btn-close{position:absolute;top:0;right:0;z-index:2;padding:1.25rem 1rem}.alert-default{--bs-alert-color: #595a5c;--bs-alert-bg: #f8f9fa;--bs-alert-border-color: #f5f6f8}.alert-default .alert-link{color:#47484a}.alert-primary{--bs-alert-color: #122851;--bs-alert-bg: #d2d9e7;--bs-alert-border-color: #bcc6db}.alert-primary .alert-link{color:#0e2041}.alert-secondary{--bs-alert-color: #41464b;--bs-alert-bg: #e2e3e5;--bs-alert-border-color: #d3d6d8}.alert-secondary .alert-link{color:#34383c}.alert-success{--bs-alert-color: #0f5132;--bs-alert-bg: #d1e7dd;--bs-alert-border-color: #badbcc}.alert-success .alert-link{color:#0c4128}.alert-info{--bs-alert-color: #055160;--bs-alert-bg: #cff4fc;--bs-alert-border-color: #b6effb}.alert-info .alert-link{color:#04414d}.alert-warning{--bs-alert-color: #664d03;--bs-alert-bg: #fff3cd;--bs-alert-border-color: #ffecb5}.alert-warning .alert-link{color:#523e02}.alert-danger{--bs-alert-color: #842029;--bs-alert-bg: #f8d7da;--bs-alert-border-color: #f5c2c7}.alert-danger .alert-link{color:#6a1a21}.alert-light{--bs-alert-color: #313131;--bs-alert-bg: gainsboro;--bs-alert-border-color: #cbcbcb}.alert-light .alert-link{color:#272727}.alert-dark{--bs-alert-color: #141619;--bs-alert-bg: #d3d3d4;--bs-alert-border-color: #bcbebf}.alert-dark .alert-link{color:#101214}@keyframes progress-bar-stripes{0%{background-position-x:1rem}}.progress{--bs-progress-height: 1rem;--bs-progress-font-size:0.75rem;--bs-progress-bg: #e9ecef;--bs-progress-border-radius: 0.25rem;--bs-progress-box-shadow: inset 0 1px 2px rgba(0, 0, 0, 0.075);--bs-progress-bar-color: #ffffff;--bs-progress-bar-bg: #1E4287;--bs-progress-bar-transition: width 0.6s ease;display:flex;display:-webkit-flex;height:var(--bs-progress-height);overflow:hidden;font-size:var(--bs-progress-font-size);background-color:var(--bs-progress-bg);border-radius:var(--bs-progress-border-radius)}.progress-bar{display:flex;display:-webkit-flex;flex-direction:column;-webkit-flex-direction:column;justify-content:center;-webkit-justify-content:center;overflow:hidden;color:var(--bs-progress-bar-color);text-align:center;white-space:nowrap;background-color:var(--bs-progress-bar-bg);transition:var(--bs-progress-bar-transition)}@media(prefers-reduced-motion: reduce){.progress-bar{transition:none}}.progress-bar-striped{background-image:linear-gradient(45deg, rgba(255, 255, 255, 0.15) 25%, transparent 25%, transparent 50%, rgba(255, 255, 255, 0.15) 50%, rgba(255, 255, 255, 0.15) 75%, transparent 75%, transparent);background-size:var(--bs-progress-height) var(--bs-progress-height)}.progress-bar-animated{animation:1s linear infinite 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";counter-increment:section}.list-group-item-action{width:100%;color:var(--bs-list-group-action-color);text-align:inherit}.list-group-item-action:hover,.list-group-item-action:focus{z-index:1;color:var(--bs-list-group-action-hover-color);text-decoration:none;background-color:var(--bs-list-group-action-hover-bg)}.list-group-item-action:active{color:var(--bs-list-group-action-active-color);background-color:var(--bs-list-group-action-active-bg)}.list-group-item{position:relative;display:block;padding:var(--bs-list-group-item-padding-y) var(--bs-list-group-item-padding-x);color:var(--bs-list-group-color);text-decoration:none;-webkit-text-decoration:none;-moz-text-decoration:none;-ms-text-decoration:none;-o-text-decoration:none;background-color:var(--bs-list-group-bg);border:var(--bs-list-group-border-width) solid 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576px){.list-group-horizontal-sm{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-sm>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-sm>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-sm>.list-group-item.active{margin-top:0}.list-group-horizontal-sm>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-sm>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media(min-width: 768px){.list-group-horizontal-md{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-md>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-md>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-md>.list-group-item.active{margin-top:0}.list-group-horizontal-md>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-md>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media(min-width: 992px){.list-group-horizontal-lg{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-lg>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-lg>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-lg>.list-group-item.active{margin-top:0}.list-group-horizontal-lg>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-lg>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media(min-width: 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[screen-end]}body:not(.floating):not(.docked) .page-columns.toc-left .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start] 35px [page-start-inset] minmax(0px, 145px) [body-start-outset] 35px [body-start] 1.5em [body-content-start] minmax(450px, calc( 800px - 3em )) [body-content-end] 1.5em [body-end body-end-outset page-end-inset page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.floating .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1.5em [body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(75px, 150px) [page-end-inset] 25px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.docked .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(25px, 50px) [page-end-inset] 50px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.docked.fullcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 1000px - 3em )) [body-content-end] 1.5em [body-end body-end-outset page-end-inset page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.floating.fullcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1em [body-content-start] minmax(500px, calc( 800px - 3em )) [body-content-end] 1.5em [body-end body-end-outset page-end-inset page-end] 4fr [screen-end-inset] 1.5em [screen-end]}body.docked.slimcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(25px, 50px) [page-end-inset] 50px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.docked.listing .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(25px, 50px) [page-end-inset] 50px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.floating.slimcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1em [body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 35px [body-end-outset] minmax(75px, 145px) [page-end-inset] 35px [page-end] 4fr [screen-end-inset] 1.5em [screen-end]}body.floating.listing .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1em [body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(75px, 150px) [page-end-inset] 25px [page-end] 4fr [screen-end-inset] 1.5em [screen-end]}}@media(max-width: 767.98px){body .page-columns,body.fullcontent:not(.floating):not(.docked) .page-columns,body.slimcontent:not(.floating):not(.docked) .page-columns,body.docked .page-columns,body.docked.slimcontent .page-columns,body.docked.fullcontent .page-columns,body.floating .page-columns,body.floating.slimcontent .page-columns,body.floating.fullcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(0px, 1fr) [body-content-end body-end body-end-outset page-end-inset page-end screen-end-inset] 1.5em [screen-end]}body:not(.floating):not(.docked) .page-columns.toc-left{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(0px, 1fr) [body-content-end body-end body-end-outset page-end-inset page-end screen-end-inset] 1.5em [screen-end]}body:not(.floating):not(.docked) .page-columns.toc-left .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(0px, 1fr) [body-content-end body-end body-end-outset page-end-inset page-end screen-end-inset] 1.5em [screen-end]}nav[role=doc-toc]{display:none}}body,.page-row-navigation{grid-template-rows:[page-top] 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diff --git a/docs/site_libs/bootstrap/bootstrap-icons.css b/docs/site_libs/bootstrap/bootstrap-icons.css
index c3bfba65..285e4448 100644
--- a/docs/site_libs/bootstrap/bootstrap-icons.css
+++ b/docs/site_libs/bootstrap/bootstrap-icons.css
@@ -1,5 +1,5 @@
 /*!
- * Bootstrap Icons v1.10.5 (https://icons.getbootstrap.com/)
+ * Bootstrap Icons v1.11.1 (https://icons.getbootstrap.com/)
  * Copyright 2019-2023 The Bootstrap Authors
  * Licensed under MIT (https://github.com/twbs/icons/blob/main/LICENSE)
  */
@@ -8,7 +8,7 @@
   font-display: block;
   font-family: "bootstrap-icons";
   src: 
-url("./bootstrap-icons.woff?1fa40e8900654d2863d011707b9fb6f2") format("woff");
+url("./bootstrap-icons.woff?2820a3852bdb9a5832199cc61cec4e65") format("woff");
 }
 
 .bi::before,
@@ -1979,3 +1979,100 @@ url("./bootstrap-icons.woff?1fa40e8900654d2863d011707b9fb6f2") format("woff");
 .bi-sina-weibo::before { content: "\f8ca"; }
 .bi-tencent-qq::before { content: "\f8cb"; }
 .bi-wikipedia::before { content: "\f8cc"; }
+.bi-alphabet-uppercase::before { content: "\f2a5"; }
+.bi-alphabet::before { content: "\f68a"; }
+.bi-amazon::before { content: "\f68d"; }
+.bi-arrows-collapse-vertical::before { content: "\f690"; }
+.bi-arrows-expand-vertical::before { content: "\f695"; }
+.bi-arrows-vertical::before { content: "\f698"; }
+.bi-arrows::before { content: "\f6a2"; }
+.bi-ban-fill::before { content: "\f6a3"; }
+.bi-ban::before { content: "\f6b6"; }
+.bi-bing::before { content: "\f6c2"; }
+.bi-cake::before { content: "\f6e0"; }
+.bi-cake2::before { content: "\f6ed"; }
+.bi-cookie::before { content: "\f6ee"; }
+.bi-copy::before { content: "\f759"; }
+.bi-crosshair::before { content: "\f769"; }
+.bi-crosshair2::before { content: "\f794"; }
+.bi-emoji-astonished-fill::before { content: "\f795"; }
+.bi-emoji-astonished::before { content: "\f79a"; }
+.bi-emoji-grimace-fill::before { content: "\f79b"; }
+.bi-emoji-grimace::before { content: "\f7a0"; }
+.bi-emoji-grin-fill::before { content: "\f7a1"; }
+.bi-emoji-grin::before { content: "\f7a6"; }
+.bi-emoji-surprise-fill::before { content: "\f7a7"; }
+.bi-emoji-surprise::before { content: "\f7ac"; }
+.bi-emoji-tear-fill::before { content: "\f7ad"; }
+.bi-emoji-tear::before { content: "\f7b2"; }
+.bi-envelope-arrow-down-fill::before { content: "\f7b3"; }
+.bi-envelope-arrow-down::before { content: "\f7b8"; }
+.bi-envelope-arrow-up-fill::before { content: "\f7b9"; }
+.bi-envelope-arrow-up::before { content: "\f7be"; }
+.bi-feather::before { content: "\f7bf"; }
+.bi-feather2::before { content: "\f7c4"; }
+.bi-floppy-fill::before { content: "\f7c5"; }
+.bi-floppy::before { content: "\f7d8"; }
+.bi-floppy2-fill::before { content: "\f7d9"; }
+.bi-floppy2::before { content: "\f7e4"; }
+.bi-gitlab::before { content: "\f7e5"; }
+.bi-highlighter::before { content: "\f7f8"; }
+.bi-marker-tip::before { content: "\f802"; }
+.bi-nvme-fill::before { content: "\f803"; }
+.bi-nvme::before { content: "\f80c"; }
+.bi-opencollective::before { content: "\f80d"; }
+.bi-pci-card-network::before { content: "\f8cd"; }
+.bi-pci-card-sound::before { content: "\f8ce"; }
+.bi-radar::before { content: "\f8cf"; }
+.bi-send-arrow-down-fill::before { content: "\f8d0"; }
+.bi-send-arrow-down::before { content: "\f8d1"; }
+.bi-send-arrow-up-fill::before { content: "\f8d2"; }
+.bi-send-arrow-up::before { content: "\f8d3"; }
+.bi-sim-slash-fill::before { content: "\f8d4"; }
+.bi-sim-slash::before { content: "\f8d5"; }
+.bi-sourceforge::before { content: "\f8d6"; }
+.bi-substack::before { content: "\f8d7"; }
+.bi-threads-fill::before { content: "\f8d8"; }
+.bi-threads::before { content: "\f8d9"; }
+.bi-transparency::before { content: "\f8da"; }
+.bi-twitter-x::before { content: "\f8db"; }
+.bi-type-h4::before { content: "\f8dc"; }
+.bi-type-h5::before { content: "\f8dd"; }
+.bi-type-h6::before { content: "\f8de"; }
+.bi-backpack-fill::before { content: "\f8df"; }
+.bi-backpack::before { content: "\f8e0"; }
+.bi-backpack2-fill::before { content: "\f8e1"; }
+.bi-backpack2::before { content: "\f8e2"; }
+.bi-backpack3-fill::before { content: "\f8e3"; }
+.bi-backpack3::before { content: "\f8e4"; }
+.bi-backpack4-fill::before { content: "\f8e5"; }
+.bi-backpack4::before { content: "\f8e6"; }
+.bi-brilliance::before { content: "\f8e7"; }
+.bi-cake-fill::before { content: "\f8e8"; }
+.bi-cake2-fill::before { content: "\f8e9"; }
+.bi-duffle-fill::before { content: "\f8ea"; }
+.bi-duffle::before { content: "\f8eb"; }
+.bi-exposure::before { content: "\f8ec"; }
+.bi-gender-neuter::before { content: "\f8ed"; }
+.bi-highlights::before { content: "\f8ee"; }
+.bi-luggage-fill::before { content: "\f8ef"; }
+.bi-luggage::before { content: "\f8f0"; }
+.bi-mailbox-flag::before { content: "\f8f1"; }
+.bi-mailbox2-flag::before { content: "\f8f2"; }
+.bi-noise-reduction::before { content: "\f8f3"; }
+.bi-passport-fill::before { content: "\f8f4"; }
+.bi-passport::before { content: "\f8f5"; }
+.bi-person-arms-up::before { content: "\f8f6"; }
+.bi-person-raised-hand::before { content: "\f8f7"; }
+.bi-person-standing-dress::before { content: "\f8f8"; }
+.bi-person-standing::before { content: "\f8f9"; }
+.bi-person-walking::before { content: "\f8fa"; }
+.bi-person-wheelchair::before { content: "\f8fb"; }
+.bi-shadows::before { content: "\f8fc"; }
+.bi-suitcase-fill::before { content: "\f8fd"; }
+.bi-suitcase-lg-fill::before { content: "\f8fe"; }
+.bi-suitcase-lg::before { content: "\f8ff"; }
+.bi-suitcase::before { content: "\f900"; }
+.bi-suitcase2-fill::before { content: "\f901"; }
+.bi-suitcase2::before { content: "\f902"; }
+.bi-vignette::before { content: "\f903"; }
diff --git a/docs/site_libs/bootstrap/bootstrap-icons.woff b/docs/site_libs/bootstrap/bootstrap-icons.woff
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diff --git a/docs/site_libs/bootstrap/bootstrap.min.css b/docs/site_libs/bootstrap/bootstrap.min.css
index f5baf17c..a3c7417d 100644
--- a/docs/site_libs/bootstrap/bootstrap.min.css
+++ b/docs/site_libs/bootstrap/bootstrap.min.css
@@ -1,10 +1,10 @@
 @import"https://fonts.googleapis.com/css2?family=Miriam+Libre&family=Roboto&display=swap";/*!
- * Bootstrap v5.1.3 (https://getbootstrap.com/)
- * Copyright 2011-2021 The Bootstrap Authors
- * Copyright 2011-2021 Twitter, Inc.
+ * Bootstrap  v5.2.2 (https://getbootstrap.com/)
+ * Copyright 2011-2022 The Bootstrap Authors
+ * Copyright 2011-2022 Twitter, Inc.
  * Licensed under MIT (https://github.com/twbs/bootstrap/blob/main/LICENSE)
- */:root{--bs-blue: #0d6efd;--bs-indigo: #6610f2;--bs-purple: #6f42c1;--bs-pink: #d63384;--bs-red: #dc3545;--bs-orange: #fd7e14;--bs-yellow: #ffc107;--bs-green: #198754;--bs-teal: #20c997;--bs-cyan: #0dcaf0;--bs-white: #ffffff;--bs-gray: #6c757d;--bs-gray-dark: #343a40;--bs-gray-100: #f8f9fa;--bs-gray-200: #e9ecef;--bs-gray-300: #dee2e6;--bs-gray-400: #ced4da;--bs-gray-500: #adb5bd;--bs-gray-600: #6c757d;--bs-gray-700: #495057;--bs-gray-800: #343a40;--bs-gray-900: #212529;--bs-default: #dee2e6;--bs-primary: #1E4287;--bs-secondary: #6c757d;--bs-success: #198754;--bs-info: #0dcaf0;--bs-warning: #ffc107;--bs-danger: #dc3545;--bs-light: #f8f9fa;--bs-dark: #212529;--bs-default-rgb: 222, 226, 230;--bs-primary-rgb: 30, 66, 135;--bs-secondary-rgb: 108, 117, 125;--bs-success-rgb: 25, 135, 84;--bs-info-rgb: 13, 202, 240;--bs-warning-rgb: 255, 193, 7;--bs-danger-rgb: 220, 53, 69;--bs-light-rgb: 248, 249, 250;--bs-dark-rgb: 33, 37, 41;--bs-white-rgb: 255, 255, 255;--bs-black-rgb: 0, 0, 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var(--bs-accordion-border-color)}.accordion-item:first-of-type{border-top-left-radius:var(--bs-accordion-border-radius);border-top-right-radius:var(--bs-accordion-border-radius)}.accordion-item:first-of-type .accordion-button{border-top-left-radius:var(--bs-accordion-inner-border-radius);border-top-right-radius:var(--bs-accordion-inner-border-radius)}.accordion-item:not(:first-of-type){border-top:0}.accordion-item:last-of-type{border-bottom-right-radius:var(--bs-accordion-border-radius);border-bottom-left-radius:var(--bs-accordion-border-radius)}.accordion-item:last-of-type .accordion-button.collapsed{border-bottom-right-radius:var(--bs-accordion-inner-border-radius);border-bottom-left-radius:var(--bs-accordion-inner-border-radius)}.accordion-item:last-of-type .accordion-collapse{border-bottom-right-radius:var(--bs-accordion-border-radius);border-bottom-left-radius:var(--bs-accordion-border-radius)}.accordion-body{padding:var(--bs-accordion-body-padding-y) 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var(--bs-breadcrumb-padding-x);margin-bottom:var(--bs-breadcrumb-margin-bottom);font-size:var(--bs-breadcrumb-font-size);list-style:none;background-color:var(--bs-breadcrumb-bg);border-radius:var(--bs-breadcrumb-border-radius)}.breadcrumb-item+.breadcrumb-item{padding-left:var(--bs-breadcrumb-item-padding-x)}.breadcrumb-item+.breadcrumb-item::before{float:left;padding-right:var(--bs-breadcrumb-item-padding-x);color:var(--bs-breadcrumb-divider-color);content:var(--bs-breadcrumb-divider, ">") /* rtl: var(--bs-breadcrumb-divider, ">") */}.breadcrumb-item.active{color:var(--bs-breadcrumb-item-active-color)}.pagination{--bs-pagination-padding-x: 0.75rem;--bs-pagination-padding-y: 0.375rem;--bs-pagination-font-size:1rem;--bs-pagination-color: #1E4287;--bs-pagination-bg: #ffffff;--bs-pagination-border-width: 1px;--bs-pagination-border-color: #dee2e6;--bs-pagination-border-radius: 0.25rem;--bs-pagination-hover-color: #18356c;--bs-pagination-hover-bg: #e9ecef;--bs-pagination-hover-border-color: #dee2e6;--bs-pagination-focus-color: #18356c;--bs-pagination-focus-bg: #e9ecef;--bs-pagination-focus-box-shadow: 0 0 0 0.25rem rgba(30, 66, 135, 0.25);--bs-pagination-active-color: #ffffff;--bs-pagination-active-bg: #1E4287;--bs-pagination-active-border-color: #1E4287;--bs-pagination-disabled-color: #6c757d;--bs-pagination-disabled-bg: #ffffff;--bs-pagination-disabled-border-color: #dee2e6;display:flex;display:-webkit-flex;padding-left:0;list-style:none}.page-link{position:relative;display:block;padding:var(--bs-pagination-padding-y) var(--bs-pagination-padding-x);font-size:var(--bs-pagination-font-size);color:var(--bs-pagination-color);text-decoration:none;-webkit-text-decoration:none;-moz-text-decoration:none;-ms-text-decoration:none;-o-text-decoration:none;background-color:var(--bs-pagination-bg);border:var(--bs-pagination-border-width) solid var(--bs-pagination-border-color);transition:color .15s ease-in-out,background-color .15s ease-in-out,border-color .15s ease-in-out,box-shadow 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.page-link{border-top-left-radius:var(--bs-pagination-border-radius);border-bottom-left-radius:var(--bs-pagination-border-radius)}.page-item:last-child .page-link{border-top-right-radius:var(--bs-pagination-border-radius);border-bottom-right-radius:var(--bs-pagination-border-radius)}.pagination-lg{--bs-pagination-padding-x: 1.5rem;--bs-pagination-padding-y: 0.75rem;--bs-pagination-font-size:1.25rem;--bs-pagination-border-radius: 0.5rem}.pagination-sm{--bs-pagination-padding-x: 0.5rem;--bs-pagination-padding-y: 0.25rem;--bs-pagination-font-size:0.875rem;--bs-pagination-border-radius: 0.2em}.badge{--bs-badge-padding-x: 0.65em;--bs-badge-padding-y: 0.35em;--bs-badge-font-size:0.75em;--bs-badge-font-weight: 700;--bs-badge-color: #ffffff;--bs-badge-border-radius: 0.25rem;display:inline-block;padding:var(--bs-badge-padding-y) var(--bs-badge-padding-x);font-size:var(--bs-badge-font-size);font-weight:var(--bs-badge-font-weight);line-height:1;color:var(--bs-badge-color);text-align:center;white-space:nowrap;vertical-align:baseline;border-radius:var(--bs-badge-border-radius)}.badge:empty{display:none}.btn .badge{position:relative;top:-1px}.alert{--bs-alert-bg: transparent;--bs-alert-padding-x: 1rem;--bs-alert-padding-y: 1rem;--bs-alert-margin-bottom: 1rem;--bs-alert-color: inherit;--bs-alert-border-color: transparent;--bs-alert-border: 1px solid var(--bs-alert-border-color);--bs-alert-border-radius: 0.25rem;position:relative;padding:var(--bs-alert-padding-y) var(--bs-alert-padding-x);margin-bottom:var(--bs-alert-margin-bottom);color:var(--bs-alert-color);background-color:var(--bs-alert-bg);border:var(--bs-alert-border);border-radius:var(--bs-alert-border-radius)}.alert-heading{color:inherit}.alert-link{font-weight:700}.alert-dismissible{padding-right:3rem}.alert-dismissible .btn-close{position:absolute;top:0;right:0;z-index:2;padding:1.25rem 1rem}.alert-default{--bs-alert-color: #595a5c;--bs-alert-bg: #f8f9fa;--bs-alert-border-color: #f5f6f8}.alert-default .alert-link{color:#47484a}.alert-primary{--bs-alert-color: #122851;--bs-alert-bg: #d2d9e7;--bs-alert-border-color: #bcc6db}.alert-primary .alert-link{color:#0e2041}.alert-secondary{--bs-alert-color: #41464b;--bs-alert-bg: #e2e3e5;--bs-alert-border-color: #d3d6d8}.alert-secondary .alert-link{color:#34383c}.alert-success{--bs-alert-color: #0f5132;--bs-alert-bg: #d1e7dd;--bs-alert-border-color: #badbcc}.alert-success .alert-link{color:#0c4128}.alert-info{--bs-alert-color: #055160;--bs-alert-bg: #cff4fc;--bs-alert-border-color: #b6effb}.alert-info .alert-link{color:#04414d}.alert-warning{--bs-alert-color: #664d03;--bs-alert-bg: #fff3cd;--bs-alert-border-color: #ffecb5}.alert-warning .alert-link{color:#523e02}.alert-danger{--bs-alert-color: #842029;--bs-alert-bg: #f8d7da;--bs-alert-border-color: #f5c2c7}.alert-danger .alert-link{color:#6a1a21}.alert-light{--bs-alert-color: #636464;--bs-alert-bg: #fefefe;--bs-alert-border-color: #fdfdfe}.alert-light .alert-link{color:#4f5050}.alert-dark{--bs-alert-color: #141619;--bs-alert-bg: #d3d3d4;--bs-alert-border-color: #bcbebf}.alert-dark .alert-link{color:#101214}@keyframes progress-bar-stripes{0%{background-position-x:1rem}}.progress{--bs-progress-height: 1rem;--bs-progress-font-size:0.75rem;--bs-progress-bg: #e9ecef;--bs-progress-border-radius: 0.25rem;--bs-progress-box-shadow: inset 0 1px 2px rgba(0, 0, 0, 0.075);--bs-progress-bar-color: #ffffff;--bs-progress-bar-bg: #1E4287;--bs-progress-bar-transition: width 0.6s ease;display:flex;display:-webkit-flex;height:var(--bs-progress-height);overflow:hidden;font-size:var(--bs-progress-font-size);background-color:var(--bs-progress-bg);border-radius:var(--bs-progress-border-radius)}.progress-bar{display:flex;display:-webkit-flex;flex-direction:column;-webkit-flex-direction:column;justify-content:center;-webkit-justify-content:center;overflow:hidden;color:var(--bs-progress-bar-color);text-align:center;white-space:nowrap;background-color:var(--bs-progress-bar-bg);transition:var(--bs-progress-bar-transition)}@media(prefers-reduced-motion: reduce){.progress-bar{transition:none}}.progress-bar-striped{background-image:linear-gradient(45deg, rgba(255, 255, 255, 0.15) 25%, transparent 25%, transparent 50%, rgba(255, 255, 255, 0.15) 50%, rgba(255, 255, 255, 0.15) 75%, transparent 75%, transparent);background-size:var(--bs-progress-height) var(--bs-progress-height)}.progress-bar-animated{animation:1s linear infinite 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#1E4287;display:flex;display:-webkit-flex;flex-direction:column;-webkit-flex-direction:column;padding-left:0;margin-bottom:0;border-radius:var(--bs-list-group-border-radius)}.list-group-numbered{list-style-type:none;counter-reset:section}.list-group-numbered>.list-group-item::before{content:counters(section, ".") ". ";counter-increment:section}.list-group-item-action{width:100%;color:var(--bs-list-group-action-color);text-align:inherit}.list-group-item-action:hover,.list-group-item-action:focus{z-index:1;color:var(--bs-list-group-action-hover-color);text-decoration:none;background-color:var(--bs-list-group-action-hover-bg)}.list-group-item-action:active{color:var(--bs-list-group-action-active-color);background-color:var(--bs-list-group-action-active-bg)}.list-group-item{position:relative;display:block;padding:var(--bs-list-group-item-padding-y) var(--bs-list-group-item-padding-x);color:var(--bs-list-group-color);text-decoration:none;-webkit-text-decoration:none;-moz-text-decoration:none;-ms-text-decoration:none;-o-text-decoration:none;background-color:var(--bs-list-group-bg);border:var(--bs-list-group-border-width) solid var(--bs-list-group-border-color)}.list-group-item:first-child{border-top-left-radius:inherit;border-top-right-radius:inherit}.list-group-item:last-child{border-bottom-right-radius:inherit;border-bottom-left-radius:inherit}.list-group-item.disabled,.list-group-item:disabled{color:var(--bs-list-group-disabled-color);pointer-events:none;background-color:var(--bs-list-group-disabled-bg)}.list-group-item.active{z-index:2;color:var(--bs-list-group-active-color);background-color:var(--bs-list-group-active-bg);border-color:var(--bs-list-group-active-border-color)}.list-group-item+.list-group-item{border-top-width:0}.list-group-item+.list-group-item.active{margin-top:calc(-1*var(--bs-list-group-border-width));border-top-width:var(--bs-list-group-border-width)}.list-group-horizontal{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal>.list-group-item.active{margin-top:0}.list-group-horizontal>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}@media(min-width: 576px){.list-group-horizontal-sm{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-sm>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-sm>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-sm>.list-group-item.active{margin-top:0}.list-group-horizontal-sm>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-sm>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media(min-width: 768px){.list-group-horizontal-md{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-md>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-md>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-md>.list-group-item.active{margin-top:0}.list-group-horizontal-md>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-md>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media(min-width: 992px){.list-group-horizontal-lg{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-lg>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-lg>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-lg>.list-group-item.active{margin-top:0}.list-group-horizontal-lg>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-lg>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media(min-width: 1200px){.list-group-horizontal-xl{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-xl>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-xl>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-xl>.list-group-item.active{margin-top:0}.list-group-horizontal-xl>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-xl>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media(min-width: 1400px){.list-group-horizontal-xxl{flex-direction:row;-webkit-flex-direction:row}.list-group-horizontal-xxl>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-xxl>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-xxl>.list-group-item.active{margin-top:0}.list-group-horizontal-xxl>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-xxl>.list-group-item+.list-group-item.active{margin-left:calc(-1*var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}.list-group-flush{border-radius:0}.list-group-flush>.list-group-item{border-width:0 0 var(--bs-list-group-border-width)}.list-group-flush>.list-group-item:last-child{border-bottom-width:0}.list-group-item-default{color:#595a5c;background-color:#f8f9fa}.list-group-item-default.list-group-item-action:hover,.list-group-item-default.list-group-item-action:focus{color:#595a5c;background-color:#dfe0e1}.list-group-item-default.list-group-item-action.active{color:#fff;background-color:#595a5c;border-color:#595a5c}.list-group-item-primary{color:#122851;background-color:#d2d9e7}.list-group-item-primary.list-group-item-action:hover,.list-group-item-primary.list-group-item-action:focus{color:#122851;background-color:#bdc3d0}.list-group-item-primary.list-group-item-action.active{color:#fff;background-color:#122851;border-color:#122851}.list-group-item-secondary{color:#41464b;background-color:#e2e3e5}.list-group-item-secondary.list-group-item-action:hover,.list-group-item-secondary.list-group-item-action:focus{color:#41464b;background-color:#cbccce}.list-group-item-secondary.list-group-item-action.active{color:#fff;background-color:#41464b;border-color:#41464b}.list-group-item-success{color:#0f5132;background-color:#d1e7dd}.list-group-item-success.list-group-item-action:hover,.list-group-item-success.list-group-item-action:focus{color:#0f5132;background-color:#bcd0c7}.list-group-item-success.list-group-item-action.active{color:#fff;background-color:#0f5132;border-color:#0f5132}.list-group-item-info{color:#055160;background-color:#cff4fc}.list-group-item-info.list-group-item-action:hover,.list-group-item-info.list-group-item-action:focus{color:#055160;background-color:#badce3}.list-group-item-info.list-group-item-action.active{color:#fff;background-color:#055160;border-color:#055160}.list-group-item-warning{color:#664d03;background-color:#fff3cd}.list-group-item-warning.list-group-item-action:hover,.list-group-item-warning.list-group-item-action:focus{color:#664d03;background-color:#e6dbb9}.list-group-item-warning.list-group-item-action.active{color:#fff;background-color:#664d03;border-color:#664d03}.list-group-item-danger{color:#842029;background-color:#f8d7da}.list-group-item-danger.list-group-item-action:hover,.list-group-item-danger.list-group-item-action:focus{color:#842029;background-color:#dfc2c4}.list-group-item-danger.list-group-item-action.active{color:#fff;background-color:#842029;border-color:#842029}.list-group-item-light{color:#636464;background-color:#fefefe}.list-group-item-light.list-group-item-action:hover,.list-group-item-light.list-group-item-action:focus{color:#636464;background-color:#e5e5e5}.list-group-item-light.list-group-item-action.active{color:#fff;background-color:#636464;border-color:#636464}.list-group-item-dark{color:#141619;background-color:#d3d3d4}.list-group-item-dark.list-group-item-action:hover,.list-group-item-dark.list-group-item-action:focus{color:#141619;background-color:#bebebf}.list-group-item-dark.list-group-item-action.active{color:#fff;background-color:#141619;border-color:#141619}.btn-close{box-sizing:content-box;width:1em;height:1em;padding:.25em 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[screen-end]}body:not(.floating):not(.docked) .page-columns.toc-left .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start] 35px [page-start-inset] minmax(0px, 145px) [body-start-outset] 35px [body-start] 1.5em [body-content-start] minmax(450px, calc( 800px - 3em )) [body-content-end] 1.5em [body-end body-end-outset page-end-inset page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.floating .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1.5em [body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(75px, 150px) [page-end-inset] 25px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.docked .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(25px, 50px) [page-end-inset] 50px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.docked.fullcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 1000px - 3em )) [body-content-end] 1.5em [body-end body-end-outset page-end-inset page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.floating.fullcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1em [body-content-start] minmax(500px, calc( 800px - 3em )) [body-content-end] 1.5em [body-end body-end-outset page-end-inset page-end] 4fr [screen-end-inset] 1.5em [screen-end]}body.docked.slimcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(25px, 50px) [page-end-inset] 50px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.docked.listing .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(25px, 50px) [page-end-inset] 50px [page-end] 5fr [screen-end-inset] 1.5em [screen-end]}body.floating.slimcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1em [body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 35px [body-end-outset] minmax(75px, 145px) [page-end-inset] 35px [page-end] 4fr [screen-end-inset] 1.5em [screen-end]}body.floating.listing .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1em [body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(75px, 150px) [page-end-inset] 25px [page-end] 4fr [screen-end-inset] 1.5em [screen-end]}}@media(max-width: 767.98px){body .page-columns,body.fullcontent:not(.floating):not(.docked) .page-columns,body.slimcontent:not(.floating):not(.docked) .page-columns,body.docked .page-columns,body.docked.slimcontent .page-columns,body.docked.fullcontent .page-columns,body.floating .page-columns,body.floating.slimcontent .page-columns,body.floating.fullcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(0px, 1fr) [body-content-end body-end body-end-outset page-end-inset page-end screen-end-inset] 1.5em [screen-end]}body:not(.floating):not(.docked) .page-columns.toc-left{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(0px, 1fr) [body-content-end body-end body-end-outset page-end-inset page-end screen-end-inset] 1.5em [screen-end]}body:not(.floating):not(.docked) .page-columns.toc-left .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset page-start page-start-inset body-start-outset body-start body-content-start] minmax(0px, 1fr) [body-content-end body-end body-end-outset page-end-inset page-end screen-end-inset] 1.5em [screen-end]}nav[role=doc-toc]{display:none}}body,.page-row-navigation{grid-template-rows:[page-top] 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[body-content-end] 1.5em [body-end] 35px [body-end-outset] minmax(75px, 145px) [page-end-inset] 35px [page-end] 4fr [screen-end-inset] 1.5em [screen-end]}body.floating.listing .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em [screen-start-inset] 5fr [page-start page-start-inset body-start-outset body-start] 1em [body-content-start] minmax(500px, calc( 750px - 3em )) [body-content-end] 1.5em [body-end] 50px [body-end-outset] minmax(75px, 150px) [page-end-inset] 25px [page-end] 4fr [screen-end-inset] 1.5em [screen-end]}}@media(max-width: 767.98px){body .page-columns,body.fullcontent:not(.floating):not(.docked) .page-columns,body.slimcontent:not(.floating):not(.docked) .page-columns,body.docked .page-columns,body.docked.slimcontent .page-columns,body.docked.fullcontent .page-columns,body.floating .page-columns,body.floating.slimcontent .page-columns,body.floating.fullcontent .page-columns{display:grid;gap:0;grid-template-columns:[screen-start] 1.5em 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diff --git a/docs/site_libs/bootstrap/bootstrap.min.js b/docs/site_libs/bootstrap/bootstrap.min.js
index cc0a2556..1d138863 100644
--- a/docs/site_libs/bootstrap/bootstrap.min.js
+++ b/docs/site_libs/bootstrap/bootstrap.min.js
@@ -1,7 +1,7 @@
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-  * Copyright 2011-2021 The Bootstrap Authors (https://github.com/twbs/bootstrap/graphs/contributors)
+  * Bootstrap v5.2.2 (https://getbootstrap.com/)
+  * Copyright 2011-2022 The Bootstrap Authors (https://github.com/twbs/bootstrap/graphs/contributors)
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0===i&&(i={x:0,y:0}),{top:t.top-e.height-i.y,right:t.right-e.width+i.x,bottom:t.bottom-e.height+i.y,left:t.left-e.width-i.x}}function Se(t){return[mt,_t,gt,bt].some((function(e){return t[e]>=0}))}const Ne={name:"hide",enabled:!0,phase:"main",requiresIfExists:["preventOverflow"],fn:function(t){var e=t.state,i=t.name,n=e.rects.reference,s=e.rects.popper,o=e.modifiersData.preventOverflow,r=ke(e,{elementContext:"reference"}),a=ke(e,{altBoundary:!0}),l=De(r,n),c=De(a,s,o),h=Se(l),d=Se(c);e.modifiersData[i]={referenceClippingOffsets:l,popperEscapeOffsets:c,isReferenceHidden:h,hasPopperEscaped:d},e.attributes.popper=Object.assign({},e.attributes.popper,{"data-popper-reference-hidden":h,"data-popper-escaped":d})}},Ie={name:"offset",enabled:!0,phase:"main",requires:["popperOffsets"],fn:function(t){var e=t.state,i=t.options,n=t.name,s=i.offset,o=void 0===s?[0,0]:s,r=Lt.reduce((function(t,i){return t[i]=function(t,e,i){var n=Ut(t),s=[bt,mt].indexOf(n)>=0?-1:1,o="function"==typeof 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0===p?0:p,g=ke(e,{boundary:l,rootBoundary:c,padding:d,altBoundary:h}),_=Ut(e.placement),b=ce(e.placement),v=!b,y=ee(_),w="x"===y?"y":"x",E=e.modifiersData.popperOffsets,A=e.rects.reference,T=e.rects.popper,O="function"==typeof m?m(Object.assign({},e.rects,{placement:e.placement})):m,C={x:0,y:0};if(E){if(o||a){var k="y"===y?mt:bt,L="y"===y?gt:_t,x="y"===y?"height":"width",D=E[y],S=E[y]+g[k],N=E[y]-g[L],I=f?-T[x]/2:0,P=b===wt?A[x]:T[x],j=b===wt?-T[x]:-A[x],M=e.elements.arrow,H=f&&M?Kt(M):{width:0,height:0},B=e.modifiersData["arrow#persistent"]?e.modifiersData["arrow#persistent"].padding:{top:0,right:0,bottom:0,left:0},R=B[k],W=B[L],$=oe(0,A[x],H[x]),z=v?A[x]/2-I-$-R-O:P-$-R-O,q=v?-A[x]/2+I+$+W+O:j+$+W+O,F=e.elements.arrow&&te(e.elements.arrow),U=F?"y"===y?F.clientTop||0:F.clientLeft||0:0,V=e.modifiersData.offset?e.modifiersData.offset[e.placement][y]:0,K=E[y]+z-V-U,X=E[y]+q-V;if(o){var Y=oe(f?ne(S,K):S,D,f?ie(N,X):N);E[y]=Y,C[y]=Y-D}if(a){var Q="x"===y?mt:bt,G="x"===y?gt:_t,Z=E[w],J=Z+g[Q],tt=Z-g[G],et=oe(f?ne(J,K):J,Z,f?ie(tt,X):tt);E[w]=et,C[w]=et-Z}}e.modifiersData[n]=C}},requiresIfExists:["offset"]};function Me(t,e,i){void 0===i&&(i=!1);var n=zt(e);zt(e)&&function(t){var e=t.getBoundingClientRect();e.width,t.offsetWidth,e.height,t.offsetHeight}(e);var s,o,r=Gt(e),a=Vt(t),l={scrollLeft:0,scrollTop:0},c={x:0,y:0};return(n||!n&&!i)&&(("body"!==Rt(e)||we(r))&&(l=(s=e)!==Wt(s)&&zt(s)?{scrollLeft:(o=s).scrollLeft,scrollTop:o.scrollTop}:ve(s)),zt(e)?((c=Vt(e)).x+=e.clientLeft,c.y+=e.clientTop):r&&(c.x=ye(r))),{x:a.left+l.scrollLeft-c.x,y:a.top+l.scrollTop-c.y,width:a.width,height:a.height}}function He(t){var e=new Map,i=new Set,n=[];function s(t){i.add(t.name),[].concat(t.requires||[],t.requiresIfExists||[]).forEach((function(t){if(!i.has(t)){var n=e.get(t);n&&s(n)}})),n.push(t)}return t.forEach((function(t){e.set(t.name,t)})),t.forEach((function(t){i.has(t.name)||s(t)})),n}var Be={placement:"bottom",modifiers:[],strategy:"absolute"};function Re(){for(var t=arguments.length,e=new Array(t),i=0;ij.on(t,"mouseover",d))),this._element.focus(),this._element.setAttribute("aria-expanded",!0),this._menu.classList.add(Je),this._element.classList.add(Je),j.trigger(this._element,"shown.bs.dropdown",t)}hide(){if(c(this._element)||!this._isShown(this._menu))return;const t={relatedTarget:this._element};this._completeHide(t)}dispose(){this._popper&&this._popper.destroy(),super.dispose()}update(){this._inNavbar=this._detectNavbar(),this._popper&&this._popper.update()}_completeHide(t){j.trigger(this._element,"hide.bs.dropdown",t).defaultPrevented||("ontouchstart"in document.documentElement&&[].concat(...document.body.children).forEach((t=>j.off(t,"mouseover",d))),this._popper&&this._popper.destroy(),this._menu.classList.remove(Je),this._element.classList.remove(Je),this._element.setAttribute("aria-expanded","false"),U.removeDataAttribute(this._menu,"popper"),j.trigger(this._element,"hidden.bs.dropdown",t))}_getConfig(t){if(t={...this.constructor.Default,...U.getDataAttributes(this._element),...t},a(Ue,t,this.constructor.DefaultType),"object"==typeof t.reference&&!o(t.reference)&&"function"!=typeof t.reference.getBoundingClientRect)throw new TypeError(`${Ue.toUpperCase()}: Option "reference" provided type "object" without a required "getBoundingClientRect" method.`);return t}_createPopper(t){if(void 0===Fe)throw new TypeError("Bootstrap's dropdowns require Popper (https://popper.js.org)");let e=this._element;"parent"===this._config.reference?e=t:o(this._config.reference)?e=r(this._config.reference):"object"==typeof this._config.reference&&(e=this._config.reference);const i=this._getPopperConfig(),n=i.modifiers.find((t=>"applyStyles"===t.name&&!1===t.enabled));this._popper=qe(e,this._menu,i),n&&U.setDataAttribute(this._menu,"popper","static")}_isShown(t=this._element){return t.classList.contains(Je)}_getMenuElement(){return V.next(this._element,ei)[0]}_getPlacement(){const t=this._element.parentNode;if(t.classList.contains("dropend"))return ri;if(t.classList.contains("dropstart"))return ai;const e="end"===getComputedStyle(this._menu).getPropertyValue("--bs-position").trim();return t.classList.contains("dropup")?e?ni:ii:e?oi:si}_detectNavbar(){return null!==this._element.closest(".navbar")}_getOffset(){const{offset:t}=this._config;return"string"==typeof t?t.split(",").map((t=>Number.parseInt(t,10))):"function"==typeof t?e=>t(e,this._element):t}_getPopperConfig(){const t={placement:this._getPlacement(),modifiers:[{name:"preventOverflow",options:{boundary:this._config.boundary}},{name:"offset",options:{offset:this._getOffset()}}]};return"static"===this._config.display&&(t.modifiers=[{name:"applyStyles",enabled:!1}]),{...t,..."function"==typeof this._config.popperConfig?this._config.popperConfig(t):this._config.popperConfig}}_selectMenuItem({key:t,target:e}){const i=V.find(".dropdown-menu .dropdown-item:not(.disabled):not(:disabled)",this._menu).filter(l);i.length&&v(i,e,t===Ye,!i.includes(e)).focus()}static jQueryInterface(t){return this.each((function(){const e=hi.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t]()}}))}static clearMenus(t){if(t&&(2===t.button||"keyup"===t.type&&"Tab"!==t.key))return;const e=V.find(ti);for(let i=0,n=e.length;ie+t)),this._setElementAttributes(di,"paddingRight",(e=>e+t)),this._setElementAttributes(ui,"marginRight",(e=>e-t))}_disableOverFlow(){this._saveInitialAttribute(this._element,"overflow"),this._element.style.overflow="hidden"}_setElementAttributes(t,e,i){const n=this.getWidth();this._applyManipulationCallback(t,(t=>{if(t!==this._element&&window.innerWidth>t.clientWidth+n)return;this._saveInitialAttribute(t,e);const s=window.getComputedStyle(t)[e];t.style[e]=`${i(Number.parseFloat(s))}px`}))}reset(){this._resetElementAttributes(this._element,"overflow"),this._resetElementAttributes(this._element,"paddingRight"),this._resetElementAttributes(di,"paddingRight"),this._resetElementAttributes(ui,"marginRight")}_saveInitialAttribute(t,e){const i=t.style[e];i&&U.setDataAttribute(t,e,i)}_resetElementAttributes(t,e){this._applyManipulationCallback(t,(t=>{const i=U.getDataAttribute(t,e);void 0===i?t.style.removeProperty(e):(U.removeDataAttribute(t,e),t.style[e]=i)}))}_applyManipulationCallback(t,e){o(t)?e(t):V.find(t,this._element).forEach(e)}isOverflowing(){return this.getWidth()>0}}const pi={className:"modal-backdrop",isVisible:!0,isAnimated:!1,rootElement:"body",clickCallback:null},mi={className:"string",isVisible:"boolean",isAnimated:"boolean",rootElement:"(element|string)",clickCallback:"(function|null)"},gi="show",_i="mousedown.bs.backdrop";class bi{constructor(t){this._config=this._getConfig(t),this._isAppended=!1,this._element=null}show(t){this._config.isVisible?(this._append(),this._config.isAnimated&&u(this._getElement()),this._getElement().classList.add(gi),this._emulateAnimation((()=>{_(t)}))):_(t)}hide(t){this._config.isVisible?(this._getElement().classList.remove(gi),this._emulateAnimation((()=>{this.dispose(),_(t)}))):_(t)}_getElement(){if(!this._element){const t=document.createElement("div");t.className=this._config.className,this._config.isAnimated&&t.classList.add("fade"),this._element=t}return this._element}_getConfig(t){return(t={...pi,..."object"==typeof t?t:{}}).rootElement=r(t.rootElement),a("backdrop",t,mi),t}_append(){this._isAppended||(this._config.rootElement.append(this._getElement()),j.on(this._getElement(),_i,(()=>{_(this._config.clickCallback)})),this._isAppended=!0)}dispose(){this._isAppended&&(j.off(this._element,_i),this._element.remove(),this._isAppended=!1)}_emulateAnimation(t){b(t,this._getElement(),this._config.isAnimated)}}const vi={trapElement:null,autofocus:!0},yi={trapElement:"element",autofocus:"boolean"},wi=".bs.focustrap",Ei="backward";class Ai{constructor(t){this._config=this._getConfig(t),this._isActive=!1,this._lastTabNavDirection=null}activate(){const{trapElement:t,autofocus:e}=this._config;this._isActive||(e&&t.focus(),j.off(document,wi),j.on(document,"focusin.bs.focustrap",(t=>this._handleFocusin(t))),j.on(document,"keydown.tab.bs.focustrap",(t=>this._handleKeydown(t))),this._isActive=!0)}deactivate(){this._isActive&&(this._isActive=!1,j.off(document,wi))}_handleFocusin(t){const{target:e}=t,{trapElement:i}=this._config;if(e===document||e===i||i.contains(e))return;const n=V.focusableChildren(i);0===n.length?i.focus():this._lastTabNavDirection===Ei?n[n.length-1].focus():n[0].focus()}_handleKeydown(t){"Tab"===t.key&&(this._lastTabNavDirection=t.shiftKey?Ei:"forward")}_getConfig(t){return t={...vi,..."object"==typeof t?t:{}},a("focustrap",t,yi),t}}const Ti="modal",Oi="Escape",Ci={backdrop:!0,keyboard:!0,focus:!0},ki={backdrop:"(boolean|string)",keyboard:"boolean",focus:"boolean"},Li="hidden.bs.modal",xi="show.bs.modal",Di="resize.bs.modal",Si="click.dismiss.bs.modal",Ni="keydown.dismiss.bs.modal",Ii="mousedown.dismiss.bs.modal",Pi="modal-open",ji="show",Mi="modal-static";class Hi extends B{constructor(t,e){super(t),this._config=this._getConfig(e),this._dialog=V.findOne(".modal-dialog",this._element),this._backdrop=this._initializeBackDrop(),this._focustrap=this._initializeFocusTrap(),this._isShown=!1,this._ignoreBackdropClick=!1,this._isTransitioning=!1,this._scrollBar=new fi}static get Default(){return Ci}static get NAME(){return Ti}toggle(t){return this._isShown?this.hide():this.show(t)}show(t){this._isShown||this._isTransitioning||j.trigger(this._element,xi,{relatedTarget:t}).defaultPrevented||(this._isShown=!0,this._isAnimated()&&(this._isTransitioning=!0),this._scrollBar.hide(),document.body.classList.add(Pi),this._adjustDialog(),this._setEscapeEvent(),this._setResizeEvent(),j.on(this._dialog,Ii,(()=>{j.one(this._element,"mouseup.dismiss.bs.modal",(t=>{t.target===this._element&&(this._ignoreBackdropClick=!0)}))})),this._showBackdrop((()=>this._showElement(t))))}hide(){if(!this._isShown||this._isTransitioning)return;if(j.trigger(this._element,"hide.bs.modal").defaultPrevented)return;this._isShown=!1;const t=this._isAnimated();t&&(this._isTransitioning=!0),this._setEscapeEvent(),this._setResizeEvent(),this._focustrap.deactivate(),this._element.classList.remove(ji),j.off(this._element,Si),j.off(this._dialog,Ii),this._queueCallback((()=>this._hideModal()),this._element,t)}dispose(){[window,this._dialog].forEach((t=>j.off(t,".bs.modal"))),this._backdrop.dispose(),this._focustrap.deactivate(),super.dispose()}handleUpdate(){this._adjustDialog()}_initializeBackDrop(){return new bi({isVisible:Boolean(this._config.backdrop),isAnimated:this._isAnimated()})}_initializeFocusTrap(){return new Ai({trapElement:this._element})}_getConfig(t){return t={...Ci,...U.getDataAttributes(this._element),..."object"==typeof t?t:{}},a(Ti,t,ki),t}_showElement(t){const e=this._isAnimated(),i=V.findOne(".modal-body",this._dialog);this._element.parentNode&&this._element.parentNode.nodeType===Node.ELEMENT_NODE||document.body.append(this._element),this._element.style.display="block",this._element.removeAttribute("aria-hidden"),this._element.setAttribute("aria-modal",!0),this._element.setAttribute("role","dialog"),this._element.scrollTop=0,i&&(i.scrollTop=0),e&&u(this._element),this._element.classList.add(ji),this._queueCallback((()=>{this._config.focus&&this._focustrap.activate(),this._isTransitioning=!1,j.trigger(this._element,"shown.bs.modal",{relatedTarget:t})}),this._dialog,e)}_setEscapeEvent(){this._isShown?j.on(this._element,Ni,(t=>{this._config.keyboard&&t.key===Oi?(t.preventDefault(),this.hide()):this._config.keyboard||t.key!==Oi||this._triggerBackdropTransition()})):j.off(this._element,Ni)}_setResizeEvent(){this._isShown?j.on(window,Di,(()=>this._adjustDialog())):j.off(window,Di)}_hideModal(){this._element.style.display="none",this._element.setAttribute("aria-hidden",!0),this._element.removeAttribute("aria-modal"),this._element.removeAttribute("role"),this._isTransitioning=!1,this._backdrop.hide((()=>{document.body.classList.remove(Pi),this._resetAdjustments(),this._scrollBar.reset(),j.trigger(this._element,Li)}))}_showBackdrop(t){j.on(this._element,Si,(t=>{this._ignoreBackdropClick?this._ignoreBackdropClick=!1:t.target===t.currentTarget&&(!0===this._config.backdrop?this.hide():"static"===this._config.backdrop&&this._triggerBackdropTransition())})),this._backdrop.show(t)}_isAnimated(){return this._element.classList.contains("fade")}_triggerBackdropTransition(){if(j.trigger(this._element,"hidePrevented.bs.modal").defaultPrevented)return;const{classList:t,scrollHeight:e,style:i}=this._element,n=e>document.documentElement.clientHeight;!n&&"hidden"===i.overflowY||t.contains(Mi)||(n||(i.overflowY="hidden"),t.add(Mi),this._queueCallback((()=>{t.remove(Mi),n||this._queueCallback((()=>{i.overflowY=""}),this._dialog)}),this._dialog),this._element.focus())}_adjustDialog(){const t=this._element.scrollHeight>document.documentElement.clientHeight,e=this._scrollBar.getWidth(),i=e>0;(!i&&t&&!m()||i&&!t&&m())&&(this._element.style.paddingLeft=`${e}px`),(i&&!t&&!m()||!i&&t&&m())&&(this._element.style.paddingRight=`${e}px`)}_resetAdjustments(){this._element.style.paddingLeft="",this._element.style.paddingRight=""}static jQueryInterface(t,e){return this.each((function(){const i=Hi.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===i[t])throw new TypeError(`No method named "${t}"`);i[t](e)}}))}}j.on(document,"click.bs.modal.data-api",'[data-bs-toggle="modal"]',(function(t){const e=n(this);["A","AREA"].includes(this.tagName)&&t.preventDefault(),j.one(e,xi,(t=>{t.defaultPrevented||j.one(e,Li,(()=>{l(this)&&this.focus()}))}));const i=V.findOne(".modal.show");i&&Hi.getInstance(i).hide(),Hi.getOrCreateInstance(e).toggle(this)})),R(Hi),g(Hi);const Bi="offcanvas",Ri={backdrop:!0,keyboard:!0,scroll:!1},Wi={backdrop:"boolean",keyboard:"boolean",scroll:"boolean"},$i="show",zi=".offcanvas.show",qi="hidden.bs.offcanvas";class Fi extends B{constructor(t,e){super(t),this._config=this._getConfig(e),this._isShown=!1,this._backdrop=this._initializeBackDrop(),this._focustrap=this._initializeFocusTrap(),this._addEventListeners()}static get NAME(){return Bi}static get Default(){return Ri}toggle(t){return this._isShown?this.hide():this.show(t)}show(t){this._isShown||j.trigger(this._element,"show.bs.offcanvas",{relatedTarget:t}).defaultPrevented||(this._isShown=!0,this._element.style.visibility="visible",this._backdrop.show(),this._config.scroll||(new fi).hide(),this._element.removeAttribute("aria-hidden"),this._element.setAttribute("aria-modal",!0),this._element.setAttribute("role","dialog"),this._element.classList.add($i),this._queueCallback((()=>{this._config.scroll||this._focustrap.activate(),j.trigger(this._element,"shown.bs.offcanvas",{relatedTarget:t})}),this._element,!0))}hide(){this._isShown&&(j.trigger(this._element,"hide.bs.offcanvas").defaultPrevented||(this._focustrap.deactivate(),this._element.blur(),this._isShown=!1,this._element.classList.remove($i),this._backdrop.hide(),this._queueCallback((()=>{this._element.setAttribute("aria-hidden",!0),this._element.removeAttribute("aria-modal"),this._element.removeAttribute("role"),this._element.style.visibility="hidden",this._config.scroll||(new fi).reset(),j.trigger(this._element,qi)}),this._element,!0)))}dispose(){this._backdrop.dispose(),this._focustrap.deactivate(),super.dispose()}_getConfig(t){return t={...Ri,...U.getDataAttributes(this._element),..."object"==typeof t?t:{}},a(Bi,t,Wi),t}_initializeBackDrop(){return new bi({className:"offcanvas-backdrop",isVisible:this._config.backdrop,isAnimated:!0,rootElement:this._element.parentNode,clickCallback:()=>this.hide()})}_initializeFocusTrap(){return new Ai({trapElement:this._element})}_addEventListeners(){j.on(this._element,"keydown.dismiss.bs.offcanvas",(t=>{this._config.keyboard&&"Escape"===t.key&&this.hide()}))}static jQueryInterface(t){return this.each((function(){const e=Fi.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t]||t.startsWith("_")||"constructor"===t)throw new TypeError(`No method named "${t}"`);e[t](this)}}))}}j.on(document,"click.bs.offcanvas.data-api",'[data-bs-toggle="offcanvas"]',(function(t){const e=n(this);if(["A","AREA"].includes(this.tagName)&&t.preventDefault(),c(this))return;j.one(e,qi,(()=>{l(this)&&this.focus()}));const i=V.findOne(zi);i&&i!==e&&Fi.getInstance(i).hide(),Fi.getOrCreateInstance(e).toggle(this)})),j.on(window,"load.bs.offcanvas.data-api",(()=>V.find(zi).forEach((t=>Fi.getOrCreateInstance(t).show())))),R(Fi),g(Fi);const Ui=new Set(["background","cite","href","itemtype","longdesc","poster","src","xlink:href"]),Vi=/^(?:(?:https?|mailto|ftp|tel|file|sms):|[^#&/:?]*(?:[#/?]|$))/i,Ki=/^data:(?:image\/(?:bmp|gif|jpeg|jpg|png|tiff|webp)|video\/(?:mpeg|mp4|ogg|webm)|audio\/(?:mp3|oga|ogg|opus));base64,[\d+/a-z]+=*$/i,Xi=(t,e)=>{const i=t.nodeName.toLowerCase();if(e.includes(i))return!Ui.has(i)||Boolean(Vi.test(t.nodeValue)||Ki.test(t.nodeValue));const n=e.filter((t=>t instanceof RegExp));for(let t=0,e=n.length;t{Xi(t,r)||i.removeAttribute(t.nodeName)}))}return n.body.innerHTML}const Qi="tooltip",Gi=new Set(["sanitize","allowList","sanitizeFn"]),Zi={animation:"boolean",template:"string",title:"(string|element|function)",trigger:"string",delay:"(number|object)",html:"boolean",selector:"(string|boolean)",placement:"(string|function)",offset:"(array|string|function)",container:"(string|element|boolean)",fallbackPlacements:"array",boundary:"(string|element)",customClass:"(string|function)",sanitize:"boolean",sanitizeFn:"(null|function)",allowList:"object",popperConfig:"(null|object|function)"},Ji={AUTO:"auto",TOP:"top",RIGHT:m()?"left":"right",BOTTOM:"bottom",LEFT:m()?"right":"left"},tn={animation:!0,template:'
    ',trigger:"hover focus",title:"",delay:0,html:!1,selector:!1,placement:"top",offset:[0,0],container:!1,fallbackPlacements:["top","right","bottom","left"],boundary:"clippingParents",customClass:"",sanitize:!0,sanitizeFn:null,allowList:{"*":["class","dir","id","lang","role",/^aria-[\w-]*$/i],a:["target","href","title","rel"],area:[],b:[],br:[],col:[],code:[],div:[],em:[],hr:[],h1:[],h2:[],h3:[],h4:[],h5:[],h6:[],i:[],img:["src","srcset","alt","title","width","height"],li:[],ol:[],p:[],pre:[],s:[],small:[],span:[],sub:[],sup:[],strong:[],u:[],ul:[]},popperConfig:null},en={HIDE:"hide.bs.tooltip",HIDDEN:"hidden.bs.tooltip",SHOW:"show.bs.tooltip",SHOWN:"shown.bs.tooltip",INSERTED:"inserted.bs.tooltip",CLICK:"click.bs.tooltip",FOCUSIN:"focusin.bs.tooltip",FOCUSOUT:"focusout.bs.tooltip",MOUSEENTER:"mouseenter.bs.tooltip",MOUSELEAVE:"mouseleave.bs.tooltip"},nn="fade",sn="show",on="show",rn="out",an=".tooltip-inner",ln=".modal",cn="hide.bs.modal",hn="hover",dn="focus";class un extends B{constructor(t,e){if(void 0===Fe)throw new TypeError("Bootstrap's tooltips require Popper (https://popper.js.org)");super(t),this._isEnabled=!0,this._timeout=0,this._hoverState="",this._activeTrigger={},this._popper=null,this._config=this._getConfig(e),this.tip=null,this._setListeners()}static get Default(){return tn}static get NAME(){return Qi}static get Event(){return en}static get DefaultType(){return Zi}enable(){this._isEnabled=!0}disable(){this._isEnabled=!1}toggleEnabled(){this._isEnabled=!this._isEnabled}toggle(t){if(this._isEnabled)if(t){const e=this._initializeOnDelegatedTarget(t);e._activeTrigger.click=!e._activeTrigger.click,e._isWithActiveTrigger()?e._enter(null,e):e._leave(null,e)}else{if(this.getTipElement().classList.contains(sn))return void this._leave(null,this);this._enter(null,this)}}dispose(){clearTimeout(this._timeout),j.off(this._element.closest(ln),cn,this._hideModalHandler),this.tip&&this.tip.remove(),this._disposePopper(),super.dispose()}show(){if("none"===this._element.style.display)throw new Error("Please use show on visible elements");if(!this.isWithContent()||!this._isEnabled)return;const t=j.trigger(this._element,this.constructor.Event.SHOW),e=h(this._element),i=null===e?this._element.ownerDocument.documentElement.contains(this._element):e.contains(this._element);if(t.defaultPrevented||!i)return;"tooltip"===this.constructor.NAME&&this.tip&&this.getTitle()!==this.tip.querySelector(an).innerHTML&&(this._disposePopper(),this.tip.remove(),this.tip=null);const n=this.getTipElement(),s=(t=>{do{t+=Math.floor(1e6*Math.random())}while(document.getElementById(t));return t})(this.constructor.NAME);n.setAttribute("id",s),this._element.setAttribute("aria-describedby",s),this._config.animation&&n.classList.add(nn);const o="function"==typeof this._config.placement?this._config.placement.call(this,n,this._element):this._config.placement,r=this._getAttachment(o);this._addAttachmentClass(r);const{container:a}=this._config;H.set(n,this.constructor.DATA_KEY,this),this._element.ownerDocument.documentElement.contains(this.tip)||(a.append(n),j.trigger(this._element,this.constructor.Event.INSERTED)),this._popper?this._popper.update():this._popper=qe(this._element,n,this._getPopperConfig(r)),n.classList.add(sn);const l=this._resolvePossibleFunction(this._config.customClass);l&&n.classList.add(...l.split(" ")),"ontouchstart"in document.documentElement&&[].concat(...document.body.children).forEach((t=>{j.on(t,"mouseover",d)}));const c=this.tip.classList.contains(nn);this._queueCallback((()=>{const t=this._hoverState;this._hoverState=null,j.trigger(this._element,this.constructor.Event.SHOWN),t===rn&&this._leave(null,this)}),this.tip,c)}hide(){if(!this._popper)return;const t=this.getTipElement();if(j.trigger(this._element,this.constructor.Event.HIDE).defaultPrevented)return;t.classList.remove(sn),"ontouchstart"in document.documentElement&&[].concat(...document.body.children).forEach((t=>j.off(t,"mouseover",d))),this._activeTrigger.click=!1,this._activeTrigger.focus=!1,this._activeTrigger.hover=!1;const e=this.tip.classList.contains(nn);this._queueCallback((()=>{this._isWithActiveTrigger()||(this._hoverState!==on&&t.remove(),this._cleanTipClass(),this._element.removeAttribute("aria-describedby"),j.trigger(this._element,this.constructor.Event.HIDDEN),this._disposePopper())}),this.tip,e),this._hoverState=""}update(){null!==this._popper&&this._popper.update()}isWithContent(){return Boolean(this.getTitle())}getTipElement(){if(this.tip)return this.tip;const t=document.createElement("div");t.innerHTML=this._config.template;const e=t.children[0];return this.setContent(e),e.classList.remove(nn,sn),this.tip=e,this.tip}setContent(t){this._sanitizeAndSetContent(t,this.getTitle(),an)}_sanitizeAndSetContent(t,e,i){const n=V.findOne(i,t);e||!n?this.setElementContent(n,e):n.remove()}setElementContent(t,e){if(null!==t)return o(e)?(e=r(e),void(this._config.html?e.parentNode!==t&&(t.innerHTML="",t.append(e)):t.textContent=e.textContent)):void(this._config.html?(this._config.sanitize&&(e=Yi(e,this._config.allowList,this._config.sanitizeFn)),t.innerHTML=e):t.textContent=e)}getTitle(){const t=this._element.getAttribute("data-bs-original-title")||this._config.title;return this._resolvePossibleFunction(t)}updateAttachment(t){return"right"===t?"end":"left"===t?"start":t}_initializeOnDelegatedTarget(t,e){return e||this.constructor.getOrCreateInstance(t.delegateTarget,this._getDelegateConfig())}_getOffset(){const{offset:t}=this._config;return"string"==typeof t?t.split(",").map((t=>Number.parseInt(t,10))):"function"==typeof t?e=>t(e,this._element):t}_resolvePossibleFunction(t){return"function"==typeof t?t.call(this._element):t}_getPopperConfig(t){const e={placement:t,modifiers:[{name:"flip",options:{fallbackPlacements:this._config.fallbackPlacements}},{name:"offset",options:{offset:this._getOffset()}},{name:"preventOverflow",options:{boundary:this._config.boundary}},{name:"arrow",options:{element:`.${this.constructor.NAME}-arrow`}},{name:"onChange",enabled:!0,phase:"afterWrite",fn:t=>this._handlePopperPlacementChange(t)}],onFirstUpdate:t=>{t.options.placement!==t.placement&&this._handlePopperPlacementChange(t)}};return{...e,..."function"==typeof this._config.popperConfig?this._config.popperConfig(e):this._config.popperConfig}}_addAttachmentClass(t){this.getTipElement().classList.add(`${this._getBasicClassPrefix()}-${this.updateAttachment(t)}`)}_getAttachment(t){return Ji[t.toUpperCase()]}_setListeners(){this._config.trigger.split(" ").forEach((t=>{if("click"===t)j.on(this._element,this.constructor.Event.CLICK,this._config.selector,(t=>this.toggle(t)));else if("manual"!==t){const e=t===hn?this.constructor.Event.MOUSEENTER:this.constructor.Event.FOCUSIN,i=t===hn?this.constructor.Event.MOUSELEAVE:this.constructor.Event.FOCUSOUT;j.on(this._element,e,this._config.selector,(t=>this._enter(t))),j.on(this._element,i,this._config.selector,(t=>this._leave(t)))}})),this._hideModalHandler=()=>{this._element&&this.hide()},j.on(this._element.closest(ln),cn,this._hideModalHandler),this._config.selector?this._config={...this._config,trigger:"manual",selector:""}:this._fixTitle()}_fixTitle(){const t=this._element.getAttribute("title"),e=typeof this._element.getAttribute("data-bs-original-title");(t||"string"!==e)&&(this._element.setAttribute("data-bs-original-title",t||""),!t||this._element.getAttribute("aria-label")||this._element.textContent||this._element.setAttribute("aria-label",t),this._element.setAttribute("title",""))}_enter(t,e){e=this._initializeOnDelegatedTarget(t,e),t&&(e._activeTrigger["focusin"===t.type?dn:hn]=!0),e.getTipElement().classList.contains(sn)||e._hoverState===on?e._hoverState=on:(clearTimeout(e._timeout),e._hoverState=on,e._config.delay&&e._config.delay.show?e._timeout=setTimeout((()=>{e._hoverState===on&&e.show()}),e._config.delay.show):e.show())}_leave(t,e){e=this._initializeOnDelegatedTarget(t,e),t&&(e._activeTrigger["focusout"===t.type?dn:hn]=e._element.contains(t.relatedTarget)),e._isWithActiveTrigger()||(clearTimeout(e._timeout),e._hoverState=rn,e._config.delay&&e._config.delay.hide?e._timeout=setTimeout((()=>{e._hoverState===rn&&e.hide()}),e._config.delay.hide):e.hide())}_isWithActiveTrigger(){for(const t in this._activeTrigger)if(this._activeTrigger[t])return!0;return!1}_getConfig(t){const e=U.getDataAttributes(this._element);return Object.keys(e).forEach((t=>{Gi.has(t)&&delete e[t]})),(t={...this.constructor.Default,...e,..."object"==typeof t&&t?t:{}}).container=!1===t.container?document.body:r(t.container),"number"==typeof t.delay&&(t.delay={show:t.delay,hide:t.delay}),"number"==typeof t.title&&(t.title=t.title.toString()),"number"==typeof t.content&&(t.content=t.content.toString()),a(Qi,t,this.constructor.DefaultType),t.sanitize&&(t.template=Yi(t.template,t.allowList,t.sanitizeFn)),t}_getDelegateConfig(){const t={};for(const e in this._config)this.constructor.Default[e]!==this._config[e]&&(t[e]=this._config[e]);return t}_cleanTipClass(){const t=this.getTipElement(),e=new RegExp(`(^|\\s)${this._getBasicClassPrefix()}\\S+`,"g"),i=t.getAttribute("class").match(e);null!==i&&i.length>0&&i.map((t=>t.trim())).forEach((e=>t.classList.remove(e)))}_getBasicClassPrefix(){return"bs-tooltip"}_handlePopperPlacementChange(t){const{state:e}=t;e&&(this.tip=e.elements.popper,this._cleanTipClass(),this._addAttachmentClass(this._getAttachment(e.placement)))}_disposePopper(){this._popper&&(this._popper.destroy(),this._popper=null)}static jQueryInterface(t){return this.each((function(){const e=un.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t]()}}))}}g(un);const fn={...un.Default,placement:"right",offset:[0,8],trigger:"click",content:"",template:''},pn={...un.DefaultType,content:"(string|element|function)"},mn={HIDE:"hide.bs.popover",HIDDEN:"hidden.bs.popover",SHOW:"show.bs.popover",SHOWN:"shown.bs.popover",INSERTED:"inserted.bs.popover",CLICK:"click.bs.popover",FOCUSIN:"focusin.bs.popover",FOCUSOUT:"focusout.bs.popover",MOUSEENTER:"mouseenter.bs.popover",MOUSELEAVE:"mouseleave.bs.popover"};class gn extends un{static get Default(){return fn}static get NAME(){return"popover"}static get Event(){return mn}static get DefaultType(){return pn}isWithContent(){return this.getTitle()||this._getContent()}setContent(t){this._sanitizeAndSetContent(t,this.getTitle(),".popover-header"),this._sanitizeAndSetContent(t,this._getContent(),".popover-body")}_getContent(){return this._resolvePossibleFunction(this._config.content)}_getBasicClassPrefix(){return"bs-popover"}static jQueryInterface(t){return this.each((function(){const e=gn.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t]()}}))}}g(gn);const _n="scrollspy",bn={offset:10,method:"auto",target:""},vn={offset:"number",method:"string",target:"(string|element)"},yn="active",wn=".nav-link, .list-group-item, .dropdown-item",En="position";class An extends B{constructor(t,e){super(t),this._scrollElement="BODY"===this._element.tagName?window:this._element,this._config=this._getConfig(e),this._offsets=[],this._targets=[],this._activeTarget=null,this._scrollHeight=0,j.on(this._scrollElement,"scroll.bs.scrollspy",(()=>this._process())),this.refresh(),this._process()}static get Default(){return bn}static get NAME(){return _n}refresh(){const t=this._scrollElement===this._scrollElement.window?"offset":En,e="auto"===this._config.method?t:this._config.method,n=e===En?this._getScrollTop():0;this._offsets=[],this._targets=[],this._scrollHeight=this._getScrollHeight(),V.find(wn,this._config.target).map((t=>{const s=i(t),o=s?V.findOne(s):null;if(o){const t=o.getBoundingClientRect();if(t.width||t.height)return[U[e](o).top+n,s]}return null})).filter((t=>t)).sort(((t,e)=>t[0]-e[0])).forEach((t=>{this._offsets.push(t[0]),this._targets.push(t[1])}))}dispose(){j.off(this._scrollElement,".bs.scrollspy"),super.dispose()}_getConfig(t){return(t={...bn,...U.getDataAttributes(this._element),..."object"==typeof t&&t?t:{}}).target=r(t.target)||document.documentElement,a(_n,t,vn),t}_getScrollTop(){return this._scrollElement===window?this._scrollElement.pageYOffset:this._scrollElement.scrollTop}_getScrollHeight(){return this._scrollElement.scrollHeight||Math.max(document.body.scrollHeight,document.documentElement.scrollHeight)}_getOffsetHeight(){return this._scrollElement===window?window.innerHeight:this._scrollElement.getBoundingClientRect().height}_process(){const t=this._getScrollTop()+this._config.offset,e=this._getScrollHeight(),i=this._config.offset+e-this._getOffsetHeight();if(this._scrollHeight!==e&&this.refresh(),t>=i){const t=this._targets[this._targets.length-1];this._activeTarget!==t&&this._activate(t)}else{if(this._activeTarget&&t0)return this._activeTarget=null,void this._clear();for(let e=this._offsets.length;e--;)this._activeTarget!==this._targets[e]&&t>=this._offsets[e]&&(void 0===this._offsets[e+1]||t`${e}[data-bs-target="${t}"],${e}[href="${t}"]`)),i=V.findOne(e.join(","),this._config.target);i.classList.add(yn),i.classList.contains("dropdown-item")?V.findOne(".dropdown-toggle",i.closest(".dropdown")).classList.add(yn):V.parents(i,".nav, .list-group").forEach((t=>{V.prev(t,".nav-link, .list-group-item").forEach((t=>t.classList.add(yn))),V.prev(t,".nav-item").forEach((t=>{V.children(t,".nav-link").forEach((t=>t.classList.add(yn)))}))})),j.trigger(this._scrollElement,"activate.bs.scrollspy",{relatedTarget:t})}_clear(){V.find(wn,this._config.target).filter((t=>t.classList.contains(yn))).forEach((t=>t.classList.remove(yn)))}static jQueryInterface(t){return this.each((function(){const e=An.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t]()}}))}}j.on(window,"load.bs.scrollspy.data-api",(()=>{V.find('[data-bs-spy="scroll"]').forEach((t=>new An(t)))})),g(An);const Tn="active",On="fade",Cn="show",kn=".active",Ln=":scope > li > .active";class xn extends B{static get NAME(){return"tab"}show(){if(this._element.parentNode&&this._element.parentNode.nodeType===Node.ELEMENT_NODE&&this._element.classList.contains(Tn))return;let t;const e=n(this._element),i=this._element.closest(".nav, .list-group");if(i){const e="UL"===i.nodeName||"OL"===i.nodeName?Ln:kn;t=V.find(e,i),t=t[t.length-1]}const s=t?j.trigger(t,"hide.bs.tab",{relatedTarget:this._element}):null;if(j.trigger(this._element,"show.bs.tab",{relatedTarget:t}).defaultPrevented||null!==s&&s.defaultPrevented)return;this._activate(this._element,i);const o=()=>{j.trigger(t,"hidden.bs.tab",{relatedTarget:this._element}),j.trigger(this._element,"shown.bs.tab",{relatedTarget:t})};e?this._activate(e,e.parentNode,o):o()}_activate(t,e,i){const n=(!e||"UL"!==e.nodeName&&"OL"!==e.nodeName?V.children(e,kn):V.find(Ln,e))[0],s=i&&n&&n.classList.contains(On),o=()=>this._transitionComplete(t,n,i);n&&s?(n.classList.remove(Cn),this._queueCallback(o,t,!0)):o()}_transitionComplete(t,e,i){if(e){e.classList.remove(Tn);const t=V.findOne(":scope > .dropdown-menu .active",e.parentNode);t&&t.classList.remove(Tn),"tab"===e.getAttribute("role")&&e.setAttribute("aria-selected",!1)}t.classList.add(Tn),"tab"===t.getAttribute("role")&&t.setAttribute("aria-selected",!0),u(t),t.classList.contains(On)&&t.classList.add(Cn);let n=t.parentNode;if(n&&"LI"===n.nodeName&&(n=n.parentNode),n&&n.classList.contains("dropdown-menu")){const e=t.closest(".dropdown");e&&V.find(".dropdown-toggle",e).forEach((t=>t.classList.add(Tn))),t.setAttribute("aria-expanded",!0)}i&&i()}static jQueryInterface(t){return this.each((function(){const e=xn.getOrCreateInstance(this);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t]()}}))}}j.on(document,"click.bs.tab.data-api",'[data-bs-toggle="tab"], [data-bs-toggle="pill"], [data-bs-toggle="list"]',(function(t){["A","AREA"].includes(this.tagName)&&t.preventDefault(),c(this)||xn.getOrCreateInstance(this).show()})),g(xn);const Dn="toast",Sn="hide",Nn="show",In="showing",Pn={animation:"boolean",autohide:"boolean",delay:"number"},jn={animation:!0,autohide:!0,delay:5e3};class Mn extends B{constructor(t,e){super(t),this._config=this._getConfig(e),this._timeout=null,this._hasMouseInteraction=!1,this._hasKeyboardInteraction=!1,this._setListeners()}static get DefaultType(){return Pn}static get Default(){return jn}static get NAME(){return Dn}show(){j.trigger(this._element,"show.bs.toast").defaultPrevented||(this._clearTimeout(),this._config.animation&&this._element.classList.add("fade"),this._element.classList.remove(Sn),u(this._element),this._element.classList.add(Nn),this._element.classList.add(In),this._queueCallback((()=>{this._element.classList.remove(In),j.trigger(this._element,"shown.bs.toast"),this._maybeScheduleHide()}),this._element,this._config.animation))}hide(){this._element.classList.contains(Nn)&&(j.trigger(this._element,"hide.bs.toast").defaultPrevented||(this._element.classList.add(In),this._queueCallback((()=>{this._element.classList.add(Sn),this._element.classList.remove(In),this._element.classList.remove(Nn),j.trigger(this._element,"hidden.bs.toast")}),this._element,this._config.animation)))}dispose(){this._clearTimeout(),this._element.classList.contains(Nn)&&this._element.classList.remove(Nn),super.dispose()}_getConfig(t){return t={...jn,...U.getDataAttributes(this._element),..."object"==typeof t&&t?t:{}},a(Dn,t,this.constructor.DefaultType),t}_maybeScheduleHide(){this._config.autohide&&(this._hasMouseInteraction||this._hasKeyboardInteraction||(this._timeout=setTimeout((()=>{this.hide()}),this._config.delay)))}_onInteraction(t,e){switch(t.type){case"mouseover":case"mouseout":this._hasMouseInteraction=e;break;case"focusin":case"focusout":this._hasKeyboardInteraction=e}if(e)return void this._clearTimeout();const i=t.relatedTarget;this._element===i||this._element.contains(i)||this._maybeScheduleHide()}_setListeners(){j.on(this._element,"mouseover.bs.toast",(t=>this._onInteraction(t,!0))),j.on(this._element,"mouseout.bs.toast",(t=>this._onInteraction(t,!1))),j.on(this._element,"focusin.bs.toast",(t=>this._onInteraction(t,!0))),j.on(this._element,"focusout.bs.toast",(t=>this._onInteraction(t,!1)))}_clearTimeout(){clearTimeout(this._timeout),this._timeout=null}static jQueryInterface(t){return this.each((function(){const e=Mn.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t](this)}}))}}return R(Mn),g(Mn),{Alert:W,Button:z,Carousel:st,Collapse:pt,Dropdown:hi,Modal:Hi,Offcanvas:Fi,Popover:gn,ScrollSpy:An,Tab:xn,Toast:Mn,Tooltip:un}}));
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s(t){i.add(t.name),[].concat(t.requires||[],t.requiresIfExists||[]).forEach((function(t){if(!i.has(t)){var n=e.get(t);n&&s(n)}})),n.push(t)}return t.forEach((function(t){e.set(t.name,t)})),t.forEach((function(t){i.has(t.name)||s(t)})),n}var Be={placement:"bottom",modifiers:[],strategy:"absolute"};function Fe(){for(var t=arguments.length,e=new Array(t),i=0;iNumber.parseInt(t,10))):"function"==typeof t?e=>t(e,this._element):t}_getPopperConfig(){const t={placement:this._getPlacement(),modifiers:[{name:"preventOverflow",options:{boundary:this._config.boundary}},{name:"offset",options:{offset:this._getOffset()}}]};return(this._inNavbar||"static"===this._config.display)&&(B.setDataAttribute(this._menu,"popper","static"),t.modifiers=[{name:"applyStyles",enabled:!1}]),{...t,..."function"==typeof this._config.popperConfig?this._config.popperConfig(t):this._config.popperConfig}}_selectMenuItem({key:t,target:e}){const i=Q.find(".dropdown-menu 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e=/input|textarea/i.test(t.target.tagName),i="Escape"===t.key,n=[Xe,Ye].includes(t.key);if(!n&&!i)return;if(e&&!i)return;t.preventDefault();const s=this.matches(Ze)?this:Q.prev(this,Ze)[0]||Q.next(this,Ze)[0]||Q.findOne(Ze,t.delegateTarget.parentNode),o=hi.getOrCreateInstance(s);if(n)return t.stopPropagation(),o.show(),void o._selectMenuItem(t);o._isShown()&&(t.stopPropagation(),o.hide(),s.focus())}}P.on(document,Ge,Ze,hi.dataApiKeydownHandler),P.on(document,Ge,ei,hi.dataApiKeydownHandler),P.on(document,Ue,hi.clearMenus),P.on(document,"keyup.bs.dropdown.data-api",hi.clearMenus),P.on(document,Ue,Ze,(function(t){t.preventDefault(),hi.getOrCreateInstance(this).toggle()})),g(hi);const di=".fixed-top, .fixed-bottom, .is-fixed, .sticky-top",ui=".sticky-top",fi="padding-right",pi="margin-right";class gi{constructor(){this._element=document.body}getWidth(){const t=document.documentElement.clientWidth;return Math.abs(window.innerWidth-t)}hide(){const t=this.getWidth();this._disableOverFlow(),this._setElementAttributes(this._element,fi,(e=>e+t)),this._setElementAttributes(di,fi,(e=>e+t)),this._setElementAttributes(ui,pi,(e=>e-t))}reset(){this._resetElementAttributes(this._element,"overflow"),this._resetElementAttributes(this._element,fi),this._resetElementAttributes(di,fi),this._resetElementAttributes(ui,pi)}isOverflowing(){return this.getWidth()>0}_disableOverFlow(){this._saveInitialAttribute(this._element,"overflow"),this._element.style.overflow="hidden"}_setElementAttributes(t,e,i){const n=this.getWidth();this._applyManipulationCallback(t,(t=>{if(t!==this._element&&window.innerWidth>t.clientWidth+n)return;this._saveInitialAttribute(t,e);const s=window.getComputedStyle(t).getPropertyValue(e);t.style.setProperty(e,`${i(Number.parseFloat(s))}px`)}))}_saveInitialAttribute(t,e){const i=t.style.getPropertyValue(e);i&&B.setDataAttribute(t,e,i)}_resetElementAttributes(t,e){this._applyManipulationCallback(t,(t=>{const i=B.getDataAttribute(t,e);null!==i?(B.removeDataAttribute(t,e),t.style.setProperty(e,i)):t.style.removeProperty(e)}))}_applyManipulationCallback(t,e){if(o(t))e(t);else for(const i of Q.find(t,this._element))e(i)}}const mi="show",_i="mousedown.bs.backdrop",bi={className:"modal-backdrop",clickCallback:null,isAnimated:!1,isVisible:!0,rootElement:"body"},vi={className:"string",clickCallback:"(function|null)",isAnimated:"boolean",isVisible:"boolean",rootElement:"(element|string)"};class yi extends F{constructor(t){super(),this._config=this._getConfig(t),this._isAppended=!1,this._element=null}static get Default(){return bi}static get DefaultType(){return vi}static get NAME(){return"backdrop"}show(t){if(!this._config.isVisible)return void m(t);this._append();const e=this._getElement();this._config.isAnimated&&d(e),e.classList.add(mi),this._emulateAnimation((()=>{m(t)}))}hide(t){this._config.isVisible?(this._getElement().classList.remove(mi),this._emulateAnimation((()=>{this.dispose(),m(t)}))):m(t)}dispose(){this._isAppended&&(P.off(this._element,_i),this._element.remove(),this._isAppended=!1)}_getElement(){if(!this._element){const t=document.createElement("div");t.className=this._config.className,this._config.isAnimated&&t.classList.add("fade"),this._element=t}return this._element}_configAfterMerge(t){return t.rootElement=r(t.rootElement),t}_append(){if(this._isAppended)return;const t=this._getElement();this._config.rootElement.append(t),P.on(t,_i,(()=>{m(this._config.clickCallback)})),this._isAppended=!0}_emulateAnimation(t){_(t,this._getElement(),this._config.isAnimated)}}const wi=".bs.focustrap",Ai="backward",Ei={autofocus:!0,trapElement:null},Ti={autofocus:"boolean",trapElement:"element"};class Ci extends F{constructor(t){super(),this._config=this._getConfig(t),this._isActive=!1,this._lastTabNavDirection=null}static get Default(){return Ei}static get DefaultType(){return Ti}static get NAME(){return"focustrap"}activate(){this._isActive||(this._config.autofocus&&this._config.trapElement.focus(),P.off(document,wi),P.on(document,"focusin.bs.focustrap",(t=>this._handleFocusin(t))),P.on(document,"keydown.tab.bs.focustrap",(t=>this._handleKeydown(t))),this._isActive=!0)}deactivate(){this._isActive&&(this._isActive=!1,P.off(document,wi))}_handleFocusin(t){const{trapElement:e}=this._config;if(t.target===document||t.target===e||e.contains(t.target))return;const i=Q.focusableChildren(e);0===i.length?e.focus():this._lastTabNavDirection===Ai?i[i.length-1].focus():i[0].focus()}_handleKeydown(t){"Tab"===t.key&&(this._lastTabNavDirection=t.shiftKey?Ai:"forward")}}const Oi="hidden.bs.modal",xi="show.bs.modal",ki="modal-open",Li="show",Di="modal-static",Si={backdrop:!0,focus:!0,keyboard:!0},Ii={backdrop:"(boolean|string)",focus:"boolean",keyboard:"boolean"};class Ni extends z{constructor(t,e){super(t,e),this._dialog=Q.findOne(".modal-dialog",this._element),this._backdrop=this._initializeBackDrop(),this._focustrap=this._initializeFocusTrap(),this._isShown=!1,this._isTransitioning=!1,this._scrollBar=new gi,this._addEventListeners()}static get Default(){return Si}static get DefaultType(){return Ii}static get NAME(){return"modal"}toggle(t){return this._isShown?this.hide():this.show(t)}show(t){this._isShown||this._isTransitioning||P.trigger(this._element,xi,{relatedTarget:t}).defaultPrevented||(this._isShown=!0,this._isTransitioning=!0,this._scrollBar.hide(),document.body.classList.add(ki),this._adjustDialog(),this._backdrop.show((()=>this._showElement(t))))}hide(){this._isShown&&!this._isTransitioning&&(P.trigger(this._element,"hide.bs.modal").defaultPrevented||(this._isShown=!1,this._isTransitioning=!0,this._focustrap.deactivate(),this._element.classList.remove(Li),this._queueCallback((()=>this._hideModal()),this._element,this._isAnimated())))}dispose(){for(const t of[window,this._dialog])P.off(t,".bs.modal");this._backdrop.dispose(),this._focustrap.deactivate(),super.dispose()}handleUpdate(){this._adjustDialog()}_initializeBackDrop(){return new yi({isVisible:Boolean(this._config.backdrop),isAnimated:this._isAnimated()})}_initializeFocusTrap(){return new Ci({trapElement:this._element})}_showElement(t){document.body.contains(this._element)||document.body.append(this._element),this._element.style.display="block",this._element.removeAttribute("aria-hidden"),this._element.setAttribute("aria-modal",!0),this._element.setAttribute("role","dialog"),this._element.scrollTop=0;const e=Q.findOne(".modal-body",this._dialog);e&&(e.scrollTop=0),d(this._element),this._element.classList.add(Li),this._queueCallback((()=>{this._config.focus&&this._focustrap.activate(),this._isTransitioning=!1,P.trigger(this._element,"shown.bs.modal",{relatedTarget:t})}),this._dialog,this._isAnimated())}_addEventListeners(){P.on(this._element,"keydown.dismiss.bs.modal",(t=>{if("Escape"===t.key)return this._config.keyboard?(t.preventDefault(),void this.hide()):void this._triggerBackdropTransition()})),P.on(window,"resize.bs.modal",(()=>{this._isShown&&!this._isTransitioning&&this._adjustDialog()})),P.on(this._element,"mousedown.dismiss.bs.modal",(t=>{P.one(this._element,"click.dismiss.bs.modal",(e=>{this._element===t.target&&this._element===e.target&&("static"!==this._config.backdrop?this._config.backdrop&&this.hide():this._triggerBackdropTransition())}))}))}_hideModal(){this._element.style.display="none",this._element.setAttribute("aria-hidden",!0),this._element.removeAttribute("aria-modal"),this._element.removeAttribute("role"),this._isTransitioning=!1,this._backdrop.hide((()=>{document.body.classList.remove(ki),this._resetAdjustments(),this._scrollBar.reset(),P.trigger(this._element,Oi)}))}_isAnimated(){return this._element.classList.contains("fade")}_triggerBackdropTransition(){if(P.trigger(this._element,"hidePrevented.bs.modal").defaultPrevented)return;const t=this._element.scrollHeight>document.documentElement.clientHeight,e=this._element.style.overflowY;"hidden"===e||this._element.classList.contains(Di)||(t||(this._element.style.overflowY="hidden"),this._element.classList.add(Di),this._queueCallback((()=>{this._element.classList.remove(Di),this._queueCallback((()=>{this._element.style.overflowY=e}),this._dialog)}),this._dialog),this._element.focus())}_adjustDialog(){const t=this._element.scrollHeight>document.documentElement.clientHeight,e=this._scrollBar.getWidth(),i=e>0;if(i&&!t){const t=p()?"paddingLeft":"paddingRight";this._element.style[t]=`${e}px`}if(!i&&t){const t=p()?"paddingRight":"paddingLeft";this._element.style[t]=`${e}px`}}_resetAdjustments(){this._element.style.paddingLeft="",this._element.style.paddingRight=""}static jQueryInterface(t,e){return this.each((function(){const i=Ni.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===i[t])throw new TypeError(`No method named "${t}"`);i[t](e)}}))}}P.on(document,"click.bs.modal.data-api",'[data-bs-toggle="modal"]',(function(t){const e=n(this);["A","AREA"].includes(this.tagName)&&t.preventDefault(),P.one(e,xi,(t=>{t.defaultPrevented||P.one(e,Oi,(()=>{a(this)&&this.focus()}))}));const i=Q.findOne(".modal.show");i&&Ni.getInstance(i).hide(),Ni.getOrCreateInstance(e).toggle(this)})),q(Ni),g(Ni);const Pi="show",ji="showing",Mi="hiding",Hi=".offcanvas.show",$i="hidePrevented.bs.offcanvas",Wi="hidden.bs.offcanvas",Bi={backdrop:!0,keyboard:!0,scroll:!1},Fi={backdrop:"(boolean|string)",keyboard:"boolean",scroll:"boolean"};class zi extends z{constructor(t,e){super(t,e),this._isShown=!1,this._backdrop=this._initializeBackDrop(),this._focustrap=this._initializeFocusTrap(),this._addEventListeners()}static get Default(){return Bi}static get DefaultType(){return Fi}static get NAME(){return"offcanvas"}toggle(t){return this._isShown?this.hide():this.show(t)}show(t){this._isShown||P.trigger(this._element,"show.bs.offcanvas",{relatedTarget:t}).defaultPrevented||(this._isShown=!0,this._backdrop.show(),this._config.scroll||(new gi).hide(),this._element.setAttribute("aria-modal",!0),this._element.setAttribute("role","dialog"),this._element.classList.add(ji),this._queueCallback((()=>{this._config.scroll&&!this._config.backdrop||this._focustrap.activate(),this._element.classList.add(Pi),this._element.classList.remove(ji),P.trigger(this._element,"shown.bs.offcanvas",{relatedTarget:t})}),this._element,!0))}hide(){this._isShown&&(P.trigger(this._element,"hide.bs.offcanvas").defaultPrevented||(this._focustrap.deactivate(),this._element.blur(),this._isShown=!1,this._element.classList.add(Mi),this._backdrop.hide(),this._queueCallback((()=>{this._element.classList.remove(Pi,Mi),this._element.removeAttribute("aria-modal"),this._element.removeAttribute("role"),this._config.scroll||(new gi).reset(),P.trigger(this._element,Wi)}),this._element,!0)))}dispose(){this._backdrop.dispose(),this._focustrap.deactivate(),super.dispose()}_initializeBackDrop(){const t=Boolean(this._config.backdrop);return new yi({className:"offcanvas-backdrop",isVisible:t,isAnimated:!0,rootElement:this._element.parentNode,clickCallback:t?()=>{"static"!==this._config.backdrop?this.hide():P.trigger(this._element,$i)}:null})}_initializeFocusTrap(){return new Ci({trapElement:this._element})}_addEventListeners(){P.on(this._element,"keydown.dismiss.bs.offcanvas",(t=>{"Escape"===t.key&&(this._config.keyboard?this.hide():P.trigger(this._element,$i))}))}static jQueryInterface(t){return this.each((function(){const e=zi.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t]||t.startsWith("_")||"constructor"===t)throw new TypeError(`No method named "${t}"`);e[t](this)}}))}}P.on(document,"click.bs.offcanvas.data-api",'[data-bs-toggle="offcanvas"]',(function(t){const e=n(this);if(["A","AREA"].includes(this.tagName)&&t.preventDefault(),l(this))return;P.one(e,Wi,(()=>{a(this)&&this.focus()}));const i=Q.findOne(Hi);i&&i!==e&&zi.getInstance(i).hide(),zi.getOrCreateInstance(e).toggle(this)})),P.on(window,"load.bs.offcanvas.data-api",(()=>{for(const t of Q.find(Hi))zi.getOrCreateInstance(t).show()})),P.on(window,"resize.bs.offcanvas",(()=>{for(const t of Q.find("[aria-modal][class*=show][class*=offcanvas-]"))"fixed"!==getComputedStyle(t).position&&zi.getOrCreateInstance(t).hide()})),q(zi),g(zi);const qi=new Set(["background","cite","href","itemtype","longdesc","poster","src","xlink:href"]),Ri=/^(?:(?:https?|mailto|ftp|tel|file|sms):|[^#&/:?]*(?:[#/?]|$))/i,Vi=/^data:(?:image\/(?:bmp|gif|jpeg|jpg|png|tiff|webp)|video\/(?:mpeg|mp4|ogg|webm)|audio\/(?:mp3|oga|ogg|opus));base64,[\d+/a-z]+=*$/i,Ki=(t,e)=>{const i=t.nodeName.toLowerCase();return e.includes(i)?!qi.has(i)||Boolean(Ri.test(t.nodeValue)||Vi.test(t.nodeValue)):e.filter((t=>t instanceof RegExp)).some((t=>t.test(i)))},Qi={"*":["class","dir","id","lang","role",/^aria-[\w-]*$/i],a:["target","href","title","rel"],area:[],b:[],br:[],col:[],code:[],div:[],em:[],hr:[],h1:[],h2:[],h3:[],h4:[],h5:[],h6:[],i:[],img:["src","srcset","alt","title","width","height"],li:[],ol:[],p:[],pre:[],s:[],small:[],span:[],sub:[],sup:[],strong:[],u:[],ul:[]},Xi={allowList:Qi,content:{},extraClass:"",html:!1,sanitize:!0,sanitizeFn:null,template:"
    "},Yi={allowList:"object",content:"object",extraClass:"(string|function)",html:"boolean",sanitize:"boolean",sanitizeFn:"(null|function)",template:"string"},Ui={entry:"(string|element|function|null)",selector:"(string|element)"};class Gi extends F{constructor(t){super(),this._config=this._getConfig(t)}static get Default(){return Xi}static get DefaultType(){return Yi}static get NAME(){return"TemplateFactory"}getContent(){return Object.values(this._config.content).map((t=>this._resolvePossibleFunction(t))).filter(Boolean)}hasContent(){return this.getContent().length>0}changeContent(t){return this._checkContent(t),this._config.content={...this._config.content,...t},this}toHtml(){const t=document.createElement("div");t.innerHTML=this._maybeSanitize(this._config.template);for(const[e,i]of Object.entries(this._config.content))this._setContent(t,i,e);const e=t.children[0],i=this._resolvePossibleFunction(this._config.extraClass);return i&&e.classList.add(...i.split(" ")),e}_typeCheckConfig(t){super._typeCheckConfig(t),this._checkContent(t.content)}_checkContent(t){for(const[e,i]of Object.entries(t))super._typeCheckConfig({selector:e,entry:i},Ui)}_setContent(t,e,i){const n=Q.findOne(i,t);n&&((e=this._resolvePossibleFunction(e))?o(e)?this._putElementInTemplate(r(e),n):this._config.html?n.innerHTML=this._maybeSanitize(e):n.textContent=e:n.remove())}_maybeSanitize(t){return this._config.sanitize?function(t,e,i){if(!t.length)return t;if(i&&"function"==typeof i)return i(t);const n=(new window.DOMParser).parseFromString(t,"text/html"),s=[].concat(...n.body.querySelectorAll("*"));for(const t of s){const i=t.nodeName.toLowerCase();if(!Object.keys(e).includes(i)){t.remove();continue}const n=[].concat(...t.attributes),s=[].concat(e["*"]||[],e[i]||[]);for(const e of n)Ki(e,s)||t.removeAttribute(e.nodeName)}return n.body.innerHTML}(t,this._config.allowList,this._config.sanitizeFn):t}_resolvePossibleFunction(t){return"function"==typeof t?t(this):t}_putElementInTemplate(t,e){if(this._config.html)return e.innerHTML="",void e.append(t);e.textContent=t.textContent}}const Ji=new Set(["sanitize","allowList","sanitizeFn"]),Zi="fade",tn="show",en=".modal",nn="hide.bs.modal",sn="hover",on="focus",rn={AUTO:"auto",TOP:"top",RIGHT:p()?"left":"right",BOTTOM:"bottom",LEFT:p()?"right":"left"},an={allowList:Qi,animation:!0,boundary:"clippingParents",container:!1,customClass:"",delay:0,fallbackPlacements:["top","right","bottom","left"],html:!1,offset:[0,0],placement:"top",popperConfig:null,sanitize:!0,sanitizeFn:null,selector:!1,template:'',title:"",trigger:"hover focus"},ln={allowList:"object",animation:"boolean",boundary:"(string|element)",container:"(string|element|boolean)",customClass:"(string|function)",delay:"(number|object)",fallbackPlacements:"array",html:"boolean",offset:"(array|string|function)",placement:"(string|function)",popperConfig:"(null|object|function)",sanitize:"boolean",sanitizeFn:"(null|function)",selector:"(string|boolean)",template:"string",title:"(string|element|function)",trigger:"string"};class cn extends z{constructor(t,e){if(void 0===Ke)throw new TypeError("Bootstrap's tooltips require Popper (https://popper.js.org)");super(t,e),this._isEnabled=!0,this._timeout=0,this._isHovered=null,this._activeTrigger={},this._popper=null,this._templateFactory=null,this._newContent=null,this.tip=null,this._setListeners(),this._config.selector||this._fixTitle()}static get Default(){return an}static get DefaultType(){return ln}static get NAME(){return"tooltip"}enable(){this._isEnabled=!0}disable(){this._isEnabled=!1}toggleEnabled(){this._isEnabled=!this._isEnabled}toggle(){this._isEnabled&&(this._activeTrigger.click=!this._activeTrigger.click,this._isShown()?this._leave():this._enter())}dispose(){clearTimeout(this._timeout),P.off(this._element.closest(en),nn,this._hideModalHandler),this.tip&&this.tip.remove(),this._element.getAttribute("data-bs-original-title")&&this._element.setAttribute("title",this._element.getAttribute("data-bs-original-title")),this._disposePopper(),super.dispose()}show(){if("none"===this._element.style.display)throw new Error("Please use show on visible elements");if(!this._isWithContent()||!this._isEnabled)return;const t=P.trigger(this._element,this.constructor.eventName("show")),e=(c(this._element)||this._element.ownerDocument.documentElement).contains(this._element);if(t.defaultPrevented||!e)return;this.tip&&(this.tip.remove(),this.tip=null);const i=this._getTipElement();this._element.setAttribute("aria-describedby",i.getAttribute("id"));const{container:n}=this._config;if(this._element.ownerDocument.documentElement.contains(this.tip)||(n.append(i),P.trigger(this._element,this.constructor.eventName("inserted"))),this._popper?this._popper.update():this._popper=this._createPopper(i),i.classList.add(tn),"ontouchstart"in document.documentElement)for(const t of[].concat(...document.body.children))P.on(t,"mouseover",h);this._queueCallback((()=>{P.trigger(this._element,this.constructor.eventName("shown")),!1===this._isHovered&&this._leave(),this._isHovered=!1}),this.tip,this._isAnimated())}hide(){if(!this._isShown())return;if(P.trigger(this._element,this.constructor.eventName("hide")).defaultPrevented)return;const t=this._getTipElement();if(t.classList.remove(tn),"ontouchstart"in document.documentElement)for(const t of[].concat(...document.body.children))P.off(t,"mouseover",h);this._activeTrigger.click=!1,this._activeTrigger.focus=!1,this._activeTrigger.hover=!1,this._isHovered=null,this._queueCallback((()=>{this._isWithActiveTrigger()||(this._isHovered||t.remove(),this._element.removeAttribute("aria-describedby"),P.trigger(this._element,this.constructor.eventName("hidden")),this._disposePopper())}),this.tip,this._isAnimated())}update(){this._popper&&this._popper.update()}_isWithContent(){return Boolean(this._getTitle())}_getTipElement(){return this.tip||(this.tip=this._createTipElement(this._newContent||this._getContentForTemplate())),this.tip}_createTipElement(t){const e=this._getTemplateFactory(t).toHtml();if(!e)return null;e.classList.remove(Zi,tn),e.classList.add(`bs-${this.constructor.NAME}-auto`);const i=(t=>{do{t+=Math.floor(1e6*Math.random())}while(document.getElementById(t));return t})(this.constructor.NAME).toString();return e.setAttribute("id",i),this._isAnimated()&&e.classList.add(Zi),e}setContent(t){this._newContent=t,this._isShown()&&(this._disposePopper(),this.show())}_getTemplateFactory(t){return this._templateFactory?this._templateFactory.changeContent(t):this._templateFactory=new Gi({...this._config,content:t,extraClass:this._resolvePossibleFunction(this._config.customClass)}),this._templateFactory}_getContentForTemplate(){return{".tooltip-inner":this._getTitle()}}_getTitle(){return this._resolvePossibleFunction(this._config.title)||this._element.getAttribute("data-bs-original-title")}_initializeOnDelegatedTarget(t){return this.constructor.getOrCreateInstance(t.delegateTarget,this._getDelegateConfig())}_isAnimated(){return this._config.animation||this.tip&&this.tip.classList.contains(Zi)}_isShown(){return this.tip&&this.tip.classList.contains(tn)}_createPopper(t){const e="function"==typeof this._config.placement?this._config.placement.call(this,t,this._element):this._config.placement,i=rn[e.toUpperCase()];return Ve(this._element,t,this._getPopperConfig(i))}_getOffset(){const{offset:t}=this._config;return"string"==typeof t?t.split(",").map((t=>Number.parseInt(t,10))):"function"==typeof t?e=>t(e,this._element):t}_resolvePossibleFunction(t){return"function"==typeof t?t.call(this._element):t}_getPopperConfig(t){const e={placement:t,modifiers:[{name:"flip",options:{fallbackPlacements:this._config.fallbackPlacements}},{name:"offset",options:{offset:this._getOffset()}},{name:"preventOverflow",options:{boundary:this._config.boundary}},{name:"arrow",options:{element:`.${this.constructor.NAME}-arrow`}},{name:"preSetPlacement",enabled:!0,phase:"beforeMain",fn:t=>{this._getTipElement().setAttribute("data-popper-placement",t.state.placement)}}]};return{...e,..."function"==typeof this._config.popperConfig?this._config.popperConfig(e):this._config.popperConfig}}_setListeners(){const t=this._config.trigger.split(" ");for(const e of t)if("click"===e)P.on(this._element,this.constructor.eventName("click"),this._config.selector,(t=>{this._initializeOnDelegatedTarget(t).toggle()}));else if("manual"!==e){const t=e===sn?this.constructor.eventName("mouseenter"):this.constructor.eventName("focusin"),i=e===sn?this.constructor.eventName("mouseleave"):this.constructor.eventName("focusout");P.on(this._element,t,this._config.selector,(t=>{const e=this._initializeOnDelegatedTarget(t);e._activeTrigger["focusin"===t.type?on:sn]=!0,e._enter()})),P.on(this._element,i,this._config.selector,(t=>{const e=this._initializeOnDelegatedTarget(t);e._activeTrigger["focusout"===t.type?on:sn]=e._element.contains(t.relatedTarget),e._leave()}))}this._hideModalHandler=()=>{this._element&&this.hide()},P.on(this._element.closest(en),nn,this._hideModalHandler)}_fixTitle(){const t=this._element.getAttribute("title");t&&(this._element.getAttribute("aria-label")||this._element.textContent.trim()||this._element.setAttribute("aria-label",t),this._element.setAttribute("data-bs-original-title",t),this._element.removeAttribute("title"))}_enter(){this._isShown()||this._isHovered?this._isHovered=!0:(this._isHovered=!0,this._setTimeout((()=>{this._isHovered&&this.show()}),this._config.delay.show))}_leave(){this._isWithActiveTrigger()||(this._isHovered=!1,this._setTimeout((()=>{this._isHovered||this.hide()}),this._config.delay.hide))}_setTimeout(t,e){clearTimeout(this._timeout),this._timeout=setTimeout(t,e)}_isWithActiveTrigger(){return Object.values(this._activeTrigger).includes(!0)}_getConfig(t){const e=B.getDataAttributes(this._element);for(const t of Object.keys(e))Ji.has(t)&&delete e[t];return t={...e,..."object"==typeof t&&t?t:{}},t=this._mergeConfigObj(t),t=this._configAfterMerge(t),this._typeCheckConfig(t),t}_configAfterMerge(t){return t.container=!1===t.container?document.body:r(t.container),"number"==typeof t.delay&&(t.delay={show:t.delay,hide:t.delay}),"number"==typeof t.title&&(t.title=t.title.toString()),"number"==typeof t.content&&(t.content=t.content.toString()),t}_getDelegateConfig(){const t={};for(const e in this._config)this.constructor.Default[e]!==this._config[e]&&(t[e]=this._config[e]);return t.selector=!1,t.trigger="manual",t}_disposePopper(){this._popper&&(this._popper.destroy(),this._popper=null)}static jQueryInterface(t){return this.each((function(){const e=cn.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t]()}}))}}g(cn);const hn={...cn.Default,content:"",offset:[0,8],placement:"right",template:'',trigger:"click"},dn={...cn.DefaultType,content:"(null|string|element|function)"};class un extends cn{static get Default(){return hn}static get DefaultType(){return dn}static get NAME(){return"popover"}_isWithContent(){return this._getTitle()||this._getContent()}_getContentForTemplate(){return{".popover-header":this._getTitle(),".popover-body":this._getContent()}}_getContent(){return this._resolvePossibleFunction(this._config.content)}static jQueryInterface(t){return this.each((function(){const e=un.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t]()}}))}}g(un);const fn="click.bs.scrollspy",pn="active",gn="[href]",mn={offset:null,rootMargin:"0px 0px -25%",smoothScroll:!1,target:null,threshold:[.1,.5,1]},_n={offset:"(number|null)",rootMargin:"string",smoothScroll:"boolean",target:"element",threshold:"array"};class bn extends z{constructor(t,e){super(t,e),this._targetLinks=new Map,this._observableSections=new Map,this._rootElement="visible"===getComputedStyle(this._element).overflowY?null:this._element,this._activeTarget=null,this._observer=null,this._previousScrollData={visibleEntryTop:0,parentScrollTop:0},this.refresh()}static get Default(){return mn}static get DefaultType(){return _n}static get NAME(){return"scrollspy"}refresh(){this._initializeTargetsAndObservables(),this._maybeEnableSmoothScroll(),this._observer?this._observer.disconnect():this._observer=this._getNewObserver();for(const t of this._observableSections.values())this._observer.observe(t)}dispose(){this._observer.disconnect(),super.dispose()}_configAfterMerge(t){return t.target=r(t.target)||document.body,t.rootMargin=t.offset?`${t.offset}px 0px -30%`:t.rootMargin,"string"==typeof t.threshold&&(t.threshold=t.threshold.split(",").map((t=>Number.parseFloat(t)))),t}_maybeEnableSmoothScroll(){this._config.smoothScroll&&(P.off(this._config.target,fn),P.on(this._config.target,fn,gn,(t=>{const e=this._observableSections.get(t.target.hash);if(e){t.preventDefault();const i=this._rootElement||window,n=e.offsetTop-this._element.offsetTop;if(i.scrollTo)return void i.scrollTo({top:n,behavior:"smooth"});i.scrollTop=n}})))}_getNewObserver(){const t={root:this._rootElement,threshold:this._config.threshold,rootMargin:this._config.rootMargin};return new IntersectionObserver((t=>this._observerCallback(t)),t)}_observerCallback(t){const e=t=>this._targetLinks.get(`#${t.target.id}`),i=t=>{this._previousScrollData.visibleEntryTop=t.target.offsetTop,this._process(e(t))},n=(this._rootElement||document.documentElement).scrollTop,s=n>=this._previousScrollData.parentScrollTop;this._previousScrollData.parentScrollTop=n;for(const o of t){if(!o.isIntersecting){this._activeTarget=null,this._clearActiveClass(e(o));continue}const t=o.target.offsetTop>=this._previousScrollData.visibleEntryTop;if(s&&t){if(i(o),!n)return}else s||t||i(o)}}_initializeTargetsAndObservables(){this._targetLinks=new Map,this._observableSections=new Map;const t=Q.find(gn,this._config.target);for(const e of t){if(!e.hash||l(e))continue;const t=Q.findOne(e.hash,this._element);a(t)&&(this._targetLinks.set(e.hash,e),this._observableSections.set(e.hash,t))}}_process(t){this._activeTarget!==t&&(this._clearActiveClass(this._config.target),this._activeTarget=t,t.classList.add(pn),this._activateParents(t),P.trigger(this._element,"activate.bs.scrollspy",{relatedTarget:t}))}_activateParents(t){if(t.classList.contains("dropdown-item"))Q.findOne(".dropdown-toggle",t.closest(".dropdown")).classList.add(pn);else for(const e of Q.parents(t,".nav, .list-group"))for(const t of Q.prev(e,".nav-link, .nav-item > .nav-link, .list-group-item"))t.classList.add(pn)}_clearActiveClass(t){t.classList.remove(pn);const e=Q.find("[href].active",t);for(const t of e)t.classList.remove(pn)}static jQueryInterface(t){return this.each((function(){const e=bn.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t]||t.startsWith("_")||"constructor"===t)throw new TypeError(`No method named "${t}"`);e[t]()}}))}}P.on(window,"load.bs.scrollspy.data-api",(()=>{for(const t of Q.find('[data-bs-spy="scroll"]'))bn.getOrCreateInstance(t)})),g(bn);const vn="ArrowLeft",yn="ArrowRight",wn="ArrowUp",An="ArrowDown",En="active",Tn="fade",Cn="show",On='[data-bs-toggle="tab"], [data-bs-toggle="pill"], [data-bs-toggle="list"]',xn=`.nav-link:not(.dropdown-toggle), .list-group-item:not(.dropdown-toggle), [role="tab"]:not(.dropdown-toggle), ${On}`;class kn extends z{constructor(t){super(t),this._parent=this._element.closest('.list-group, .nav, [role="tablist"]'),this._parent&&(this._setInitialAttributes(this._parent,this._getChildren()),P.on(this._element,"keydown.bs.tab",(t=>this._keydown(t))))}static get NAME(){return"tab"}show(){const t=this._element;if(this._elemIsActive(t))return;const e=this._getActiveElem(),i=e?P.trigger(e,"hide.bs.tab",{relatedTarget:t}):null;P.trigger(t,"show.bs.tab",{relatedTarget:e}).defaultPrevented||i&&i.defaultPrevented||(this._deactivate(e,t),this._activate(t,e))}_activate(t,e){t&&(t.classList.add(En),this._activate(n(t)),this._queueCallback((()=>{"tab"===t.getAttribute("role")?(t.removeAttribute("tabindex"),t.setAttribute("aria-selected",!0),this._toggleDropDown(t,!0),P.trigger(t,"shown.bs.tab",{relatedTarget:e})):t.classList.add(Cn)}),t,t.classList.contains(Tn)))}_deactivate(t,e){t&&(t.classList.remove(En),t.blur(),this._deactivate(n(t)),this._queueCallback((()=>{"tab"===t.getAttribute("role")?(t.setAttribute("aria-selected",!1),t.setAttribute("tabindex","-1"),this._toggleDropDown(t,!1),P.trigger(t,"hidden.bs.tab",{relatedTarget:e})):t.classList.remove(Cn)}),t,t.classList.contains(Tn)))}_keydown(t){if(![vn,yn,wn,An].includes(t.key))return;t.stopPropagation(),t.preventDefault();const e=[yn,An].includes(t.key),i=b(this._getChildren().filter((t=>!l(t))),t.target,e,!0);i&&(i.focus({preventScroll:!0}),kn.getOrCreateInstance(i).show())}_getChildren(){return Q.find(xn,this._parent)}_getActiveElem(){return this._getChildren().find((t=>this._elemIsActive(t)))||null}_setInitialAttributes(t,e){this._setAttributeIfNotExists(t,"role","tablist");for(const t of e)this._setInitialAttributesOnChild(t)}_setInitialAttributesOnChild(t){t=this._getInnerElement(t);const e=this._elemIsActive(t),i=this._getOuterElement(t);t.setAttribute("aria-selected",e),i!==t&&this._setAttributeIfNotExists(i,"role","presentation"),e||t.setAttribute("tabindex","-1"),this._setAttributeIfNotExists(t,"role","tab"),this._setInitialAttributesOnTargetPanel(t)}_setInitialAttributesOnTargetPanel(t){const e=n(t);e&&(this._setAttributeIfNotExists(e,"role","tabpanel"),t.id&&this._setAttributeIfNotExists(e,"aria-labelledby",`#${t.id}`))}_toggleDropDown(t,e){const i=this._getOuterElement(t);if(!i.classList.contains("dropdown"))return;const n=(t,n)=>{const s=Q.findOne(t,i);s&&s.classList.toggle(n,e)};n(".dropdown-toggle",En),n(".dropdown-menu",Cn),i.setAttribute("aria-expanded",e)}_setAttributeIfNotExists(t,e,i){t.hasAttribute(e)||t.setAttribute(e,i)}_elemIsActive(t){return t.classList.contains(En)}_getInnerElement(t){return t.matches(xn)?t:Q.findOne(xn,t)}_getOuterElement(t){return t.closest(".nav-item, .list-group-item")||t}static jQueryInterface(t){return this.each((function(){const e=kn.getOrCreateInstance(this);if("string"==typeof t){if(void 0===e[t]||t.startsWith("_")||"constructor"===t)throw new TypeError(`No method named "${t}"`);e[t]()}}))}}P.on(document,"click.bs.tab",On,(function(t){["A","AREA"].includes(this.tagName)&&t.preventDefault(),l(this)||kn.getOrCreateInstance(this).show()})),P.on(window,"load.bs.tab",(()=>{for(const t of Q.find('.active[data-bs-toggle="tab"], .active[data-bs-toggle="pill"], .active[data-bs-toggle="list"]'))kn.getOrCreateInstance(t)})),g(kn);const Ln="hide",Dn="show",Sn="showing",In={animation:"boolean",autohide:"boolean",delay:"number"},Nn={animation:!0,autohide:!0,delay:5e3};class Pn extends z{constructor(t,e){super(t,e),this._timeout=null,this._hasMouseInteraction=!1,this._hasKeyboardInteraction=!1,this._setListeners()}static get Default(){return Nn}static get DefaultType(){return In}static get NAME(){return"toast"}show(){P.trigger(this._element,"show.bs.toast").defaultPrevented||(this._clearTimeout(),this._config.animation&&this._element.classList.add("fade"),this._element.classList.remove(Ln),d(this._element),this._element.classList.add(Dn,Sn),this._queueCallback((()=>{this._element.classList.remove(Sn),P.trigger(this._element,"shown.bs.toast"),this._maybeScheduleHide()}),this._element,this._config.animation))}hide(){this.isShown()&&(P.trigger(this._element,"hide.bs.toast").defaultPrevented||(this._element.classList.add(Sn),this._queueCallback((()=>{this._element.classList.add(Ln),this._element.classList.remove(Sn,Dn),P.trigger(this._element,"hidden.bs.toast")}),this._element,this._config.animation)))}dispose(){this._clearTimeout(),this.isShown()&&this._element.classList.remove(Dn),super.dispose()}isShown(){return this._element.classList.contains(Dn)}_maybeScheduleHide(){this._config.autohide&&(this._hasMouseInteraction||this._hasKeyboardInteraction||(this._timeout=setTimeout((()=>{this.hide()}),this._config.delay)))}_onInteraction(t,e){switch(t.type){case"mouseover":case"mouseout":this._hasMouseInteraction=e;break;case"focusin":case"focusout":this._hasKeyboardInteraction=e}if(e)return void this._clearTimeout();const i=t.relatedTarget;this._element===i||this._element.contains(i)||this._maybeScheduleHide()}_setListeners(){P.on(this._element,"mouseover.bs.toast",(t=>this._onInteraction(t,!0))),P.on(this._element,"mouseout.bs.toast",(t=>this._onInteraction(t,!1))),P.on(this._element,"focusin.bs.toast",(t=>this._onInteraction(t,!0))),P.on(this._element,"focusout.bs.toast",(t=>this._onInteraction(t,!1)))}_clearTimeout(){clearTimeout(this._timeout),this._timeout=null}static jQueryInterface(t){return this.each((function(){const e=Pn.getOrCreateInstance(this,t);if("string"==typeof t){if(void 0===e[t])throw new TypeError(`No method named "${t}"`);e[t](this)}}))}}return q(Pn),g(Pn),{Alert:R,Button:K,Carousel:at,Collapse:pt,Dropdown:hi,Modal:Ni,Offcanvas:zi,Popover:un,ScrollSpy:bn,Tab:kn,Toast:Pn,Tooltip:cn}}));
 //# sourceMappingURL=bootstrap.bundle.min.js.map
\ No newline at end of file
diff --git a/docs/site_libs/quarto-html/quarto.js b/docs/site_libs/quarto-html/quarto.js
index c3935c7e..91be5220 100644
--- a/docs/site_libs/quarto-html/quarto.js
+++ b/docs/site_libs/quarto-html/quarto.js
@@ -18,25 +18,12 @@ const layoutMarginEls = () => {
       // clear the top margin so we recompute it
       marginChild.style.marginTop = null;
       const top = marginChild.getBoundingClientRect().top + window.scrollY;
-      console.log({
-        childtop: marginChild.getBoundingClientRect().top,
-        scroll: window.scrollY,
-        top,
-        lastBottom,
-      });
       if (top < lastBottom) {
         const margin = lastBottom - top;
         marginChild.style.marginTop = `${margin}px`;
       }
       const styles = window.getComputedStyle(marginChild);
       const marginTop = parseFloat(styles["marginTop"]);
-
-      console.log({
-        top,
-        height: marginChild.getBoundingClientRect().height,
-        marginTop,
-        total: top + marginChild.getBoundingClientRect().height + marginTop,
-      });
       lastBottom = top + marginChild.getBoundingClientRect().height + marginTop;
     }
   }
diff --git a/docs/site_libs/quarto-search/quarto-search.js b/docs/site_libs/quarto-search/quarto-search.js
index 96dd7e24..7ab6923f 100644
--- a/docs/site_libs/quarto-search/quarto-search.js
+++ b/docs/site_libs/quarto-search/quarto-search.js
@@ -361,7 +361,8 @@ window.document.addEventListener("DOMContentLoaded", function (_event) {
                 state,
                 setActiveItemId,
                 setContext,
-                refresh
+                refresh,
+                quartoSearchOptions
               );
             },
           },
@@ -379,7 +380,19 @@ window.document.addEventListener("DOMContentLoaded", function (_event) {
   document.addEventListener("keyup", (event) => {
     const { key } = event;
     const kbds = quartoSearchOptions["keyboard-shortcut"];
-    if (kbds && kbds.includes(key)) {
+    const focusedEl = document.activeElement;
+
+    const isFormElFocused = [
+      "input",
+      "select",
+      "textarea",
+      "button",
+      "option",
+    ].find((tag) => {
+      return focusedEl.tagName.toLowerCase() === tag;
+    });
+
+    if (kbds && kbds.includes(key) && !isFormElFocused) {
       event.preventDefault();
       window.quartoOpenSearch();
     }
@@ -440,15 +453,27 @@ function configurePlugins(quartoSearchOptions) {
         const algoliaInsightsPlugin = createAlgoliaInsightsPlugin({
           insightsClient: window.aa,
           onItemsChange({ insights, insightsEvents }) {
-            const events = insightsEvents.map((event) => {
-              const maxEvents = event.objectIDs.slice(0, 20);
-              return {
-                ...event,
-                objectIDs: maxEvents,
-              };
+            const events = insightsEvents.flatMap((event) => {
+              // This API limits the number of items per event to 20
+              const chunkSize = 20;
+              const itemChunks = [];
+              const eventItems = event.items;
+              for (let i = 0; i < eventItems.length; i += chunkSize) {
+                itemChunks.push(eventItems.slice(i, i + chunkSize));
+              }
+              // Split the items into multiple events that can be sent
+              const events = itemChunks.map((items) => {
+                return {
+                  ...event,
+                  items,
+                };
+              });
+              return events;
             });
 
-            insights.viewedObjectIDs(...events);
+            for (const event of events) {
+              insights.viewedObjectIDs(event);
+            }
           },
         });
         return algoliaInsightsPlugin;
@@ -665,6 +690,7 @@ async function readSearchData() {
       );
     }
   }
+
   return fuseIndex;
 }
 
@@ -693,7 +719,8 @@ function renderItem(
   state,
   setActiveItemId,
   setContext,
-  refresh
+  refresh,
+  quartoSearchOptions
 ) {
   switch (item.type) {
     case kItemTypeDoc:
@@ -703,7 +730,9 @@ function renderItem(
         item.title,
         item.section,
         item.text,
-        item.href
+        item.href,
+        item.crumbs,
+        quartoSearchOptions
       );
     case kItemTypeMore:
       return createMoreCard(
@@ -728,15 +757,46 @@ function renderItem(
   }
 }
 
-function createDocumentCard(createElement, icon, title, section, text, href) {
+function createDocumentCard(
+  createElement,
+  icon,
+  title,
+  section,
+  text,
+  href,
+  crumbs,
+  quartoSearchOptions
+) {
   const iconEl = createElement("i", {
     class: `bi bi-${icon} search-result-icon`,
   });
   const titleEl = createElement("p", { class: "search-result-title" }, title);
+  const titleContents = [iconEl, titleEl];
+  const showParent = quartoSearchOptions["show-item-context"];
+  if (crumbs && showParent) {
+    let crumbsOut = undefined;
+    const crumbClz = ["search-result-crumbs"];
+    if (showParent === "root") {
+      crumbsOut = crumbs.length > 1 ? crumbs[0] : undefined;
+    } else if (showParent === "parent") {
+      crumbsOut = crumbs.length > 1 ? crumbs[crumbs.length - 2] : undefined;
+    } else {
+      crumbsOut = crumbs.length > 1 ? crumbs.join(" > ") : undefined;
+      crumbClz.push("search-result-crumbs-wrap");
+    }
+
+    const crumbEl = createElement(
+      "p",
+      { class: crumbClz.join(" ") },
+      crumbsOut
+    );
+    titleContents.push(crumbEl);
+  }
+
   const titleContainerEl = createElement(
     "div",
     { class: "search-result-title-container" },
-    [iconEl, titleEl]
+    titleContents
   );
 
   const textEls = [];
@@ -1118,17 +1178,19 @@ function algoliaSearch(query, limit, algoliaOptions) {
         const remappedHits = response.hits.map((hit) => {
           return hit.map((item) => {
             const newItem = { ...item };
-            ["href", "section", "title", "text"].forEach((keyName) => {
-              const mappedName = indexFields[keyName];
-              if (
-                mappedName &&
-                item[mappedName] !== undefined &&
-                mappedName !== keyName
-              ) {
-                newItem[keyName] = item[mappedName];
-                delete newItem[mappedName];
+            ["href", "section", "title", "text", "crumbs"].forEach(
+              (keyName) => {
+                const mappedName = indexFields[keyName];
+                if (
+                  mappedName &&
+                  item[mappedName] !== undefined &&
+                  mappedName !== keyName
+                ) {
+                  newItem[keyName] = item[mappedName];
+                  delete newItem[mappedName];
+                }
               }
-            });
+            );
             newItem.text = highlightMatch(query, newItem.text);
             return newItem;
           });
@@ -1154,6 +1216,7 @@ function fuseSearch(query, fuse, fuseOptions) {
       section: result.item.section,
       href: addParam(result.item.href, kQueryArg, query),
       text: highlightMatch(query, result.item.text),
+      crumbs: result.item.crumbs,
     };
   });
 }
diff --git a/docs/sitemap.xml b/docs/sitemap.xml
index 7dd8b282..eef7af22 100644
--- a/docs/sitemap.xml
+++ b/docs/sitemap.xml
@@ -1,147 +1,147 @@
 
 
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/hcp.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/colbuilder.html
+    2023-10-30T13:59:28.326Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/index.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/getting-started.html
+    2023-10-11T15:07:50.706Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/options.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/explanation/index.html
+    2023-10-11T15:07:50.706Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/index.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/contribute.html
+    2023-10-11T15:07:50.706Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/colbuilder.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/options.html
+    2023-10-30T13:59:28.326Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/getting-started.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/hcp.html
+    2023-10-11T15:07:50.706Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/parsing.TopologyDict.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/cmd.html
+    2023-11-06T12:46:02.956Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/parsing.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.atomic.html
+    2023-10-11T15:07:50.626Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/index.html
-    2023-10-25T11:05:09.373Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/config.html
+    2023-11-06T12:46:03.056Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/coordinates.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/tools.html
+    2023-10-11T15:07:50.626Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/utils.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/coordinates.html
+    2023-10-11T15:07:50.626Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/tools.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/recipe.html
+    2023-11-06T12:46:03.136Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.atomic.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/constants.html
+    2023-09-05T07:12:40.168Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/config.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.ff.html
+    2023-09-05T07:12:40.084Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/analysis.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/dummyreaction.reaction.DummyReaction.html
+    2023-09-05T07:12:40.292Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.ff.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.topology.html
+    2023-11-06T12:46:02.972Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/constants.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/index.html
+    2023-11-06T12:46:02.936Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/recipe.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/hat_naive.reaction.NaiveHAT.html
+    2023-09-05T07:12:40.292Z
   
   
     http://hits-mbm-dev.github.io/kimmdy/index.html
-    2023-10-25T11:03:33.900Z
+    2023-10-11T15:07:50.706Z
   
   
     http://hits-mbm-dev.github.io/kimmdy/_reference/homolysis.reaction.Homolysis.html
-    2023-10-25T11:03:33.592Z
+    2023-09-05T07:12:40.292Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/cmd.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/runmanager.html
+    2023-11-06T12:46:03.148Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/kmc.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/analysis.html
+    2023-10-11T15:07:50.626Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/schema.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/utils.html
+    2023-10-30T13:59:28.322Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/hat_naive.reaction.NaiveHAT.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.utils.html
+    2023-10-11T15:07:50.626Z
   
   
     http://hits-mbm-dev.github.io/kimmdy/_reference/plugins.html
-    2023-10-25T11:03:33.592Z
+    2023-11-06T12:46:03.108Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/runmanager.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/parsing.html
+    2023-11-06T12:46:03.100Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/dummyreaction.reaction.DummyReaction.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/parsing.TopologyDict.html
+    2023-09-05T07:12:40.136Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.topology.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/schema.html
+    2023-10-11T15:07:50.626Z
   
   
     http://hits-mbm-dev.github.io/kimmdy/_reference/tasks.html
-    2023-10-25T11:03:33.592Z
+    2023-11-06T12:46:03.164Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/_reference/topology.utils.html
-    2023-10-25T11:03:33.592Z
+    http://hits-mbm-dev.github.io/kimmdy/_reference/kmc.html
+    2023-10-13T07:50:00.529Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/write-plugin.html
-    2023-10-25T11:03:33.900Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/index.html
+    2023-10-11T15:07:50.706Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/index.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/plugins.html
+    2023-10-11T15:07:50.706Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/explanation/index.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/topology.html
+    2023-10-13T09:31:14.090Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/contribute.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/index.html
+    2023-08-28T15:09:34.492Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/plugins.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/index.html
+    2023-10-11T15:07:50.706Z
   
   
-    http://hits-mbm-dev.github.io/kimmdy/guide/how_to/topology.html
-    2023-10-25T11:03:33.896Z
+    http://hits-mbm-dev.github.io/kimmdy/guide/tutorials/write-plugin.html
+    2023-10-11T15:07:50.706Z