refinement section

src/easyreflectometry/summary/html_templates.py

@@ -51,34 +51,7 @@
 
     <!-- Analysis -->
 
-    <tr>
-        <td><h3>Refinement</h3></td>
-    </tr>
-
-    <tr></tr>
-
-    <tr>
-        <td>Calculation engine</td>
-        <td>calculation_engine &mdash; https://www.cryspy.fr</td>
-    </tr>
-    <tr>
-        <td>Minimization engine</td>
-        <td>minimization_engine &mdash; https://lmfit.github.io/lmfit-py</td>
-    </tr>
-    <tr>
-        <td>Goodness-of-fit: reduced <i>&chi;</i><sup>2</sup></td>
-        <td>goodness_of_fit</td>
-    </tr>
-    <tr>
-        <td>No. of parameters: total, free, fixed</td>
-        <td>num_total_params,&nbsp;&nbsp;num_free_params,&nbsp;&nbsp;num_fixed_params</td>
-    </tr>
-    <tr>
-        <td>No. of constraints</td>
-        <td>0</td>
-    </tr>
-
-    <tr></tr>
+    refinement_section
 
     </table>
 
@@ -155,3 +128,34 @@
 
 <tr></tr>
 """
+
+HTML_REFINEMENT_TEMPLATE = """
+<tr>
+    <td><h3>Refinement</h3></td>
+</tr>
+
+<tr></tr>
+
+<tr>
+    <td>Calculation engine</td>
+    <td>calculation_engine</td>
+</tr>
+<tr>
+    <td>Minimization engine</td>
+    <td>minimization_engine</td>
+</tr>
+<tr>
+    <td>Goodness-of-fit: reduced <i>&chi;</i><sup>2</sup></td>
+    <td>goodness_of_fit</td>
+</tr>
+<tr>
+    <td>No. of parameters: total, free, fixed</td>
+    <td>num_total_params, num_free_params, num_fixed_params</td>
+</tr>
+<tr>
+    <td>No. of constraints</td>
+    <td>num_constriants</td>
+</tr>
+
+<tr></tr>
+"""

src/easyreflectometry/summary/summary.py

@@ -3,6 +3,7 @@
 from .html_templates import HTML_CRYSTAL_DATA_TEMPLATE
 from .html_templates import HTML_DATA_COLLECTION_TEMPLATE
 from .html_templates import HTML_PROJECT_INFORMATION_TEMPLATE
+from .html_templates import HTML_REFINEMENT_TEMPLATE
 from .html_templates import HTML_TEMPLATE
 
 
@@ -21,14 +22,13 @@ def compile_html_summary(self):
     def _set_project_information_section(self, html: str) -> None:
         html_project = ''
         if self._project.created:
+            html_project = HTML_PROJECT_INFORMATION_TEMPLATE
             name = self._project._info['name']
             short_description = self._project._info['short_description']
-            html_project = HTML_PROJECT_INFORMATION_TEMPLATE
             html_project = html_project.replace('project_title', f'{name}')
             html_project = html_project.replace('project_description', f'{short_description}')
             #            html_project = html_project.replace('num_phases', f'{self._project.status.phaseCount}')
             html_project = html_project.replace('num_experiments', f'{len(self._project.experiments)}')
-
         return html.replace('project_information_section', html_project)
 
     def _set_crystal_data_section(self, html: str) -> None:
@@ -101,15 +101,37 @@ def _set_data_collection_section(self, html: str) -> None:
         html = html.replace('data_collection_section', '\n'.join(html_experiments))
 
     def _set_refinement_section(self, html: str) -> None:
-        num_free_params = self._project.fittables.freeParamsCount
-        num_fixed_params = self._project.fittables.fixedParamsCount
+        html_refinement = HTML_REFINEMENT_TEMPLATE
+        num_free_params = 1  # count_free_parameters(self._project)
+        num_fixed_params = 2  # count_fixed_parameters(self._project)
         num_params = num_free_params + num_fixed_params
-        goodness_of_fit = self._project.status.goodnessOfFit
-        goodness_of_fit = goodness_of_fit.split(' → ')[-1]
-
-        html = html.replace('calculation_engine', f'{self._project.status.calculator}')
-        html = html.replace('minimization_engine', f'{self._project.status.minimizer}')
-        html = html.replace('goodness_of_fit', f'{goodness_of_fit}')
-        html = html.replace('num_total_params', f'{num_params}')
-        html = html.replace('num_free_params', f'{num_free_params}')
-        html = html.replace('num_fixed_params', f'{num_fixed_params}')
+        #        goodness_of_fit = self._project.status.goodnessOfFit
+        #        goodness_of_fit = goodness_of_fit.split(' → ')[-1]
+        num_constraints = 0
+
+        html_refinement = html_refinement.replace('calculation_engine', f'{self._project._calculator.current_interface_name}')
+        html_refinement = html_refinement.replace('minimization_engine', f'{self._project._minimizer.name}')
+        #        html = html.replace('goodness_of_fit', f'{goodness_of_fit}')
+        html_refinement = html_refinement.replace('num_total_params', f'{num_params}')
+        html_refinement = html_refinement.replace('num_free_params', f'{num_free_params}')
+        html_refinement = html_refinement.replace('num_fixed_params', f'{num_fixed_params}')
+        html_refinement = html_refinement.replace('num_constraints', f'{num_constraints}')
+        return html.replace('refinement_section', html_refinement)
+
+
+def count_free_parameters(project: Project) -> int:
+    count = 0
+    parameters = project.parameters
+    for parameter in parameters:
+        if parameter.free:
+            count = count + 1
+    return count
+
+
+def count_fixed_parameters(project: Project) -> int:
+    count = 0
+    parameters = project.parameters
+    for parameter in parameters:
+        if not parameter.free:
+            count = count + 1
+    return count

tests/summary/test_summary.py

@@ -43,3 +43,18 @@ def test_set_project_information_section(self, project: Project) -> None:
             html
             == '\n<tr>\n    <td><h3>Project information</h3></td>\n</tr>\n\n<tr></tr>\n\n<tr>\n    <th>Title</th>\n    <th>Example Project</th>\n</tr>\n<tr>\n    <td>Description</td>\n    <td>reflectometry, 1D</td>\n</tr>\n<tr>\n    <td>No. of experiments</td>\n    <td>0</td>\n</tr>\n\n<tr></tr>\n'
         )
+
+    def test_set_fitting_section(self, project: Project) -> None:
+        # When
+        project._created = True
+        summary = Summary(project)
+        html = 'refinement_section'
+
+        # Then
+        html = summary._set_refinement_section(html)
+
+        # Expect
+        assert (
+            html
+            == '\n<tr>\n    <td><h3>Refinement</h3></td>\n</tr>\n\n<tr></tr>\n\n<tr>\n    <td>Calculation engine</td>\n    <td>refnx</td>\n</tr>\n<tr>\n    <td>Minimization engine</td>\n    <td>LMFit_leastsq</td>\n</tr>\n<tr>\n    <td>Goodness-of-fit: reduced <i>&chi;</i><sup>2</sup></td>\n    <td>goodness_of_fit</td>\n</tr>\n<tr>\n    <td>No. of parameters: total, free, fixed</td>\n    <td>3, 1, 2</td>\n</tr>\n<tr>\n    <td>No. of constraints</td>\n    <td>num_constriants</td>\n</tr>\n\n<tr></tr>\n'
+        )