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rename things so no cryspy dependence shows up.
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code reshuffling to enable calculator independce, etc.
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@rozyczko
rozyczko committed Nov 21, 2023
1 parent 2f510ee commit 995d56c
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Showing 8 changed files with 2,162 additions and 2,225 deletions.
2 changes: 1 addition & 1 deletion easyDiffractionApp/Gui/Components/Pages/Model/SideBarText/Models.qml
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Original file line number Diff line number Diff line change
Expand Up @@ -109,7 +109,7 @@ EaElements.ComboBox {
EaComponents.TableViewParameter {
enabled: false
text: typeof comboBox.model[currentIndex] !== 'undefined' ?
comboBox.model[currentIndex].name :
comboBox.model[currentIndex]['name'].value :
''
}
}
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16 changes: 8 additions & 8 deletions easyDiffractionApp/Logic/Data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6,23 +6,23 @@
from PySide6.QtCore import QObject, Slot

from EasyApp.Logic.Logging import console
from easyDiffractionLib.calculators.cryspy import Data as CryspyData # TODO: make non-cryspy specific
from easyDiffractionLib.calculators.cryspy import Data as CalcData # TODO: make non-cryspy specific

class Data(QObject):
def __init__(self, parent, interface=None):
super().__init__(parent)
self.interface = interface
self._data = self.interface.data()
self._cryspyDict = self._data._cryspyDict
self._cryspyObj = self._data._cryspyObj
self._cryspyInOutDict = self._data._cryspyInOutDict
self._calcDict = self._data._cryspyDict
self._calcObj = self._data._cryspyObj
self._calcInOutDict = self._data._cryspyInOutDict

@Slot()
def resetAll(self):
self._data.reset()

def cryspyDictParamPathToStr(p):
return CryspyData.cryspyDictParamPathToStr(p)
def calcDictParamPathToStr(p):
return CalcData.cryspyDictParamPathToStr(p)

def strToCryspyDictParamPath(s):
return CryspyData.strToCryspyDictParamPath(s)
def strToCalcDictParamPath(s):
return CalcData.strToCryspyDictParamPath(s)
94 changes: 43 additions & 51 deletions easyDiffractionApp/Logic/Experiment.py
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Original file line number Diff line number Diff line change
Expand Up @@ -24,8 +24,6 @@
import cryspy
from cryspy.H_functions_global.function_1_cryspy_objects import \
str_to_globaln
from cryspy.procedure_rhochi.rhochi_by_dictionary import \
rhochi_calc_chi_sq_by_dictionary
console.debug('CrysPy module imported')
except ImportError:
console.debug('No CrysPy module found')
Expand Down Expand Up @@ -662,13 +660,13 @@ def loadExperimentsFromEdCif(self, edCif):

@Slot(str)
def replaceExperiment(self, edCifNoMeas=''):
console.debug("Cryspy obj and dict need to be replaced")
console.debug("Calculator obj and dict need to be replaced")

currentDataBlock = self.dataBlocksNoMeas[self.currentIndex]
currentExperimentName = currentDataBlock['name']['value']

cryspyObjBlockNames = [item.data_name for item in self._proxy.data._cryspyObj.items]
cryspyObjBlockIdx = cryspyObjBlockNames.index(currentExperimentName)
calcObjBlockNames = [item.data_name for item in self._proxy.data._calcObj.items]
calcObjBlockIdx = calcObjBlockNames.index(currentExperimentName)

if not edCifNoMeas:
edCifNoMeas = dataBlockToCif(currentDataBlock)
Expand All @@ -683,20 +681,21 @@ def replaceExperiment(self, edCifNoMeas=''):

edCif = edCifNoMeas + '\n\n' + edCifMeasOnly

cryspyCif = cifV2ToV1(edCif)
cryspyExperimentsObj = str_to_globaln(cryspyCif)
cryspyExperimentsDict = cryspyExperimentsObj.get_dictionary()
blocks = self._interface.replaceExpCif(edCif, currentExperimentName)
self._dataBlocksNoMeas[self.currentIndex] = blocks

# Powder diffraction experiment always has 'pd_' prefix if recognized by CrysPy
# Had to add edCifMeasOnly loop to the input CIF in order to allow CrysPy to do this
cryspyDictBlockName = f'pd_{currentExperimentName}'
# calcCif = cifV2ToV1(edCif)
# calcExperimentsObj = str_to_globaln(calcCif)
# calcExperimentsDict = calcExperimentsObj.get_dictionary()

_, edExperimentsNoMeas = CryspyParser.cryspyObjAndDictToEdExperiments(cryspyExperimentsObj,
cryspyExperimentsDict)
# calcDictBlockName = f'pd_{currentExperimentName}'

self._proxy.data._cryspyObj.items[cryspyObjBlockIdx] = cryspyExperimentsObj.items[0]
self._proxy.data._cryspyDict[cryspyDictBlockName] = cryspyExperimentsDict[cryspyDictBlockName]
self._dataBlocksNoMeas[self.currentIndex] = edExperimentsNoMeas[0]
# _, edExperimentsNoMeas = CryspyParser.calcObjAndDictToEdExperiments(calcExperimentsObj,
# calcExperimentsDict)

# self._proxy.data._calcObj.items[calcObjBlockIdx] = calcExperimentsObj.items[0]
# self._proxy.data._calcDict[calcDictBlockName] = calcExperimentsDict[calcDictBlockName]
# self._dataBlocksNoMeas[self.currentIndex] = edExperimentsNoMeas[0]

console.debug(f"Experiment data block '{currentExperimentName}' (no. {self.currentIndex + 1}) (without measured data) has been replaced")
self.dataBlocksNoMeasChanged.emit() # self.dataBlocksNoMeasChanged.emit(blockIdx)
Expand Down Expand Up @@ -749,8 +748,8 @@ def setMainParamWithFullUpdate(self, blockIdx, category, name, field, value):
@Slot(int, str, str, str, 'QVariant')
def setMainParam(self, blockIdx, category, name, field, value):
changedIntern = self.editDataBlockMainParam(blockIdx, category, name, field, value)
changedCryspy = self.editCryspyDictByMainParam(blockIdx, category, name, field, value)
if changedIntern and changedCryspy:
changedCalc = self.editCalcDictByMainParam(blockIdx, category, name, field, value)
if changedIntern and changedCalc:
self.dataBlocksNoMeasChanged.emit()

@Slot(int, str, str, int, str, 'QVariant')
Expand All @@ -763,8 +762,8 @@ def setLoopParamWithFullUpdate(self, blockIdx, category, name, rowIndex, field,
@Slot(int, str, str, int, str, 'QVariant')
def setLoopParam(self, blockIdx, category, name, rowIndex, field, value):
changedIntern = self.editDataBlockLoopParam(blockIdx, category, name, rowIndex, field, value)
changedCryspy = self.editCryspyDictByLoopParam(blockIdx, category, name, rowIndex, field, value)
if changedIntern and changedCryspy:
changedCalc = self.editCalcDictByLoopParam(blockIdx, category, name, rowIndex, field, value)
if changedIntern and changedCalc:
self.dataBlocksNoMeasChanged.emit()

@Slot(str, int)
Expand All @@ -783,13 +782,6 @@ def resetBkgToDefault(self):
self.replaceExperiment()

# Private methods

def cryspyObjExperiments(self):
cryspyObj = self._proxy.data._cryspyObj
cryspyExperimentType = cryspy.E_data_classes.cl_2_pd.Pd
experiments = [block for block in cryspyObj.items if type(block) == cryspyExperimentType]
return experiments

def removeDataBlockLoopRow(self, category, rowIndex):
block = 'experiment'
blockIdx = self._currentIndex
Expand Down Expand Up @@ -903,39 +895,39 @@ def blocksToLoopJob(self, blockIdx, category, name, rowIndex, field, value):
job_with_item.fixed = not value
pass

def editCryspyDictByMainParam(self, blockIdx, category, name, field, value):
def editCalcDictByMainParam(self, blockIdx, category, name, field, value):
if field != 'value' and field != 'fit':
return True

path, value = self.cryspyDictPathByMainParam(blockIdx, category, name, value)
path, value = self.calcDictPathByMainParam(blockIdx, category, name, value)
if field == 'fit':
path[1] = f'flags_{path[1]}'

oldValue = self._proxy.data._cryspyDict[path[0]][path[1]][path[2]]
oldValue = self._proxy.data._calcDict[path[0]][path[1]][path[2]]
if oldValue == value:
return False
self._proxy.data._cryspyDict[path[0]][path[1]][path[2]] = value
self._proxy.data._calcDict[path[0]][path[1]][path[2]] = value

console.debug(formatMsg('sub', 'Cryspy dict', f'{oldValue} → {value}', f'{path}'))
console.debug(formatMsg('sub', 'Calc dict', f'{oldValue} → {value}', f'{path}'))
return True

def editCryspyDictByLoopParam(self, blockIdx, category, name, rowIndex, field, value):
def editCalcDictByLoopParam(self, blockIdx, category, name, rowIndex, field, value):
if field != 'value' and field != 'fit':
return True

path, value = self.cryspyDictPathByLoopParam(blockIdx, category, name, rowIndex, value)
path, value = self.calcDictPathByLoopParam(blockIdx, category, name, rowIndex, value)
if field == 'fit':
path[1] = f'flags_{path[1]}'

oldValue = self._proxy.data._cryspyDict[path[0]][path[1]][path[2]]
oldValue = self._proxy.data._calcDict[path[0]][path[1]][path[2]]
if oldValue == value:
return False
self._proxy.data._cryspyDict[path[0]][path[1]][path[2]] = value
self._proxy.data._calcDict[path[0]][path[1]][path[2]] = value

console.debug(formatMsg('sub', 'Cryspy dict', f'{oldValue} → {value}', f'{path}'))
return True

def cryspyDictPathByMainParam(self, blockIdx, category, name, value):
def calcDictPathByMainParam(self, blockIdx, category, name, value):
blockName = self._dataBlocksNoMeas[blockIdx]['name']['value']
path = ['','','']
path[0] = f"pd_{blockName}"
Expand Down Expand Up @@ -993,7 +985,7 @@ def cryspyDictPathByMainParam(self, blockIdx, category, name, value):

return path, value

def cryspyDictPathByLoopParam(self, blockIdx, category, name, rowIndex, value):
def calcDictPathByLoopParam(self, blockIdx, category, name, rowIndex, value):
blockName = self._dataBlocksNoMeas[blockIdx]['name']['value']
path = ['','','']
path[0] = f"pd_{blockName}"
Expand Down Expand Up @@ -1093,7 +1085,7 @@ def paramValueByFieldAndCrypyParamPath(self, field, path): # NEED FIX: code dup

def editDataBlockByLmfitParams(self, params):
for param in params.values():
block, group, idx = Data.strToCryspyDictParamPath(param.name)
block, group, idx = Data.strToCalcDictParamPath(param.name)

# pd (powder diffraction) block
if block.startswith('pd_'):
Expand Down Expand Up @@ -1199,34 +1191,34 @@ def runProfileCalculations(self):

def setMeasuredArraysForSingleExperiment(self, idx):
ed_name = self._proxy.experiment.dataBlocksNoMeas[idx]['name']['value']
cryspy_block_name = f'pd_{ed_name}'
cryspyInOutDict = self._proxy.data._cryspyInOutDict
calc_block_name = f'pd_{ed_name}'
calcInOutDict = self._proxy.data._calcInOutDict

# X data
x_array = cryspyInOutDict[cryspy_block_name]['ttheta']
x_array = calcInOutDict[calc_block_name]['ttheta']
x_array = np.rad2deg(x_array)
self.setXArray(x_array, idx)

# Measured Y data
y_meas_array = cryspyInOutDict[cryspy_block_name]['signal_exp'][0]
y_meas_array = calcInOutDict[calc_block_name]['signal_exp'][0]
self.setYMeasArray(y_meas_array, idx)

# Standard deviation of the measured Y data
sy_meas_array = cryspyInOutDict[cryspy_block_name]['signal_exp'][1]
sy_meas_array = calcInOutDict[calc_block_name]['signal_exp'][1]
self.setSYMeasArray(sy_meas_array, idx)

def setCalculatedArraysForSingleExperiment(self, idx):
ed_name = self._proxy.experiment.dataBlocksNoMeas[idx]['name']['value']
cryspy_block_name = f'pd_{ed_name}'
cryspyInOutDict = self._proxy.data._cryspyInOutDict
calc_block_name = f'pd_{ed_name}'
calcInOutDict = self._proxy.data._calcInOutDict

# Background Y data # NED FIX: use calculatedYBkgArray()
y_bkg_array = cryspyInOutDict[cryspy_block_name]['signal_background']
y_bkg_array = calcInOutDict[calc_block_name]['signal_background']
self.setYBkgArray(y_bkg_array, idx)

# Total calculated Y data (sum of all phases up and down polarisation plus background)
y_calc_total_array = cryspyInOutDict[cryspy_block_name]['signal_plus'] + \
cryspyInOutDict[cryspy_block_name]['signal_minus'] + \
y_calc_total_array = calcInOutDict[calc_block_name]['signal_plus'] + \
calcInOutDict[calc_block_name]['signal_minus'] + \
y_bkg_array
self.setYCalcTotalArray(y_calc_total_array, idx)

Expand All @@ -1238,10 +1230,10 @@ def setCalculatedArraysForSingleExperiment(self, idx):
# Bragg peaks data
#cryspyInOutDict[cryspy_name]['dict_in_out_co2sio4']['index_hkl'] # [0] - h array, [1] - k array, [2] - l array
#cryspyInOutDict[cryspy_name]['dict_in_out_co2sio4']['ttheta_hkl'] # need rad2deg
modelNames = [key[12:] for key in cryspyInOutDict[cryspy_block_name].keys() if 'dict_in_out' in key]
modelNames = [key[12:] for key in calcInOutDict[calc_block_name].keys() if 'dict_in_out' in key]
xBraggDict = {}
for modelName in modelNames:
x_bragg_array = cryspyInOutDict[cryspy_block_name][f'dict_in_out_{modelName}']['ttheta_hkl']
x_bragg_array = calcInOutDict[calc_block_name][f'dict_in_out_{modelName}']['ttheta_hkl']
x_bragg_array = np.rad2deg(x_bragg_array)
xBraggDict[modelName] = x_bragg_array
self.setXBraggDict(xBraggDict, idx)
Expand Down
8 changes: 4 additions & 4 deletions easyDiffractionApp/Logic/Fittables.py
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Original file line number Diff line number Diff line change
Expand Up @@ -141,24 +141,24 @@ def editSilently(self, blockType, blockIdx, category, rowIndex, name, field, val
self._proxy.experiment.editDataBlockMainParam(blockIdx, category, name, 'error', 0) # NEED FIX. Temp solution to reset su
changedIntern = self._proxy.experiment.editDataBlockMainParam(blockIdx, category, name, field, value)
# update cryspy model
changedCryspy = self._proxy.experiment.editCryspyDictByMainParam(blockIdx, category, name, field, value)
changedCryspy = self._proxy.experiment.editCalcDictByMainParam(blockIdx, category, name, field, value)
elif blockType == 'model':
self._proxy.model.editDataBlockMainParam(blockIdx, category, name, 'error', 0) # NEED FIX. Temp solution to reset su
changedIntern = self._proxy.model.editDataBlockMainParam(blockIdx, category, name, field, value)
self._proxy.model.blocksToPhase(blockIdx, category, name, field, value)
# update cryspy model
changedCryspy = self._proxy.model.editCryspyDictByMainParam(blockIdx, category, name, field, value)
changedCryspy = self._proxy.model.editCalcDictByMainParam(blockIdx, category, name, field, value)
else:
console.debug(formatMsg('main', 'Changing fittable', f'{blockType}[{blockIdx}].{category}[{rowIndex}].{name}.{field} to {value}'))
if blockType == 'experiment':
self._proxy.experiment.editDataBlockLoopParam(blockIdx, category, name, rowIndex, 'error', 0) # NEED FIX. Temp solution to reset su
changedIntern = self._proxy.experiment.editDataBlockLoopParam(blockIdx, category, name, rowIndex, field, value)
changedCryspy = self._proxy.experiment.editCryspyDictByLoopParam(blockIdx, category, name, rowIndex, field, value)
changedCryspy = self._proxy.experiment.editCalcDictByLoopParam(blockIdx, category, name, rowIndex, field, value)
elif blockType == 'model':
self._proxy.model.editDataBlockLoopParam(blockIdx, category, name, rowIndex, 'error', 0) # NEED FIX. Temp solution to reset su
changedIntern = self._proxy.model.editDataBlockLoopParam(blockIdx, category, name, rowIndex, field, value)
self._proxy.model.blocksToLoopPhase(blockIdx, category, name, rowIndex, field, value)
changedCryspy = self._proxy.model.editCryspyDictByLoopParam(blockIdx, category, name, rowIndex, field, value)
changedCryspy = self._proxy.model.editCalcDictByLoopParam(blockIdx, category, name, rowIndex, field, value)
if changedIntern and changedCryspy:
if blockType == 'model':
self.modelChangedSilently.emit()
Expand Down
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