fixed state reset

fixed element change

easyDiffractionApp/Gui/Globals/Proxies.qml

@@ -606,14 +606,7 @@ QtObject { // If "Unknown component. (M300) in QtCreator", try: "Tools > QML/JS
     }
 
     function resetAll() {
-        main.summary.resetAll()
-        main.analysis.resetAll()
-        main.experiment.resetAll()
-        main.model.resetAll()
-        main.project.resetAll()
-        main.fittables.resetAll()
-        main.data.resetAll()
-        main.status.resetAll()
+        main.resetAll()
     }
 
     function disableAllPages() {

easyDiffractionApp/Logic/Data.py

@@ -10,8 +10,8 @@
 class Data(QObject):
     def __init__(self, parent, interface=None):
         super().__init__(parent)
-        self.interface = interface
-        self._data = self.interface.data()
+        self._interface = interface
+        self._data = self._interface.data()
         self._calcDict = self._data._cryspyDict
         self._calcObj = self._data._cryspyObj
         self._calcInOutDict = self._data._inOutDict

easyDiffractionApp/Logic/Experiment.py

@@ -111,12 +111,14 @@
     'reflex_asymmetry_p4': 'reflex_asymmetry_p4',
     '_pd_calib': 'pattern',
     '2theta_offset': 'zero_shift',
+    'probe': 'radiation',
 
     '_pd_background': 'backgrounds',
     'line_segment_X': 'x',
     'line_segment_intensity': 'y',
     'scale': 'scale',
     '_pd_phase_block': 'phases',
+    '_diffrn_radiation': 'pattern',
 }
 
 class Experiment(QObject):
@@ -712,8 +714,8 @@ def replaceExperiment(self, edCifNoMeas=''):
         currentDataBlock = self._dataBlocksNoMeas[self.currentIndex]
         currentExperimentName = currentDataBlock['name']['value']
 
-        calcObjBlockNames = [item.data_name for item in self._interface.data()._calcObj]
-        calcObjBlockIdx = calcObjBlockNames.index(currentExperimentName)
+        # calcObjBlockNames = [item.data_name for item in self._interface.data()._calcObj]
+        # calcObjBlockIdx = calcObjBlockNames.index(currentExperimentName)
 
         if not edCifNoMeas:
             edCifNoMeas = dataBlockToCif(currentDataBlock)
@@ -726,7 +728,7 @@ def replaceExperiment(self, edCifNoMeas=''):
         edCifMeasOnly = dataBlockToCif(self.dataBlocksMeasOnly[self.currentIndex],
                                                     includeBlockName=False)
 
-        edCif = edCifNoMeas + '\n\n' + edCifMeasOnly
+        edCif = edCifNoMeas #+ '\n\n' + edCifMeasOnly
 
         blocks = self._interface.replaceExpCif(edCif, currentExperimentName)
         self._dataBlocksNoMeas[self.currentIndex] = blocks
@@ -1380,17 +1382,18 @@ def setMeasuredArraysForSingleExperiment(self, idx):
 
         # X data
         x_array = calcInOutDict[calc_block_name][x_array_name]
-        x_array2 = self._proxy.job.experiment.x.values
         if diffrn_radiation_type == 'cwl':
             x_array = np.rad2deg(x_array)
         self.setXArray(x_array, idx)
 
         # Measured Y data
         y_meas_array = calcInOutDict[calc_block_name]['signal_exp'][0]
+        y_meas_array = self._job.experiment.y.values
         self.setYMeasArray(y_meas_array, idx)
 
         # Standard deviation of the measured Y data
-        sy_meas_array = calcInOutDict[calc_block_name]['signal_exp'][1]
+        # sy_meas_array = calcInOutDict[calc_block_name]['signal_exp'][1]
+        sy_meas_array = self._job.experiment.e.values
         self.setSYMeasArray(sy_meas_array, idx)
 
     def calculatedYBkgArray(self, cryspy_block_idx, cryspy_block_name, x_array_name):
@@ -1407,7 +1410,7 @@ def setCalculatedArraysForSingleExperiment(self, idx):
         elif diffrn_radiation_type == 'tof':
             experiment_prefix = 'tof'
             x_array_name = 'time'
-        #ed_name = self._dataBlocksNoMeas[idx]['name']['value']
+
         ed_name = self._job.experiment.name
         calc_block_name = f'{experiment_prefix}_{ed_name}'
         calcInOutDict = self._interface.data()._inOutDict

easyDiffractionApp/Logic/Fitting2.py

@@ -181,6 +181,12 @@ def setSuccessFitResults(self):
         self.jobToDataBlocks.emit()
         pass
 
+    @Slot()
+    def resetAll(self):
+        self.resetErrors()
+        self._fit_results = _defaultFitResults()
+        self.fitter = CoreFitter(self.parent.experiment.job, self.interface.fit_func)
+
     def resetErrors(self):
         # Reset all errors to zero
         # all_pars = set(self.parent.sample().get_parameters())

easyDiffractionApp/Logic/Model.py

@@ -54,6 +54,8 @@
     '_cell': 'cell',
     '_space_group': 'spacegroup',
     '_atom_site': 'atoms',
+    'label': 'name',
+    'type_symbol': 'specie',
     'occupancy': 'occupancy',
     'fract_x': 'fract_x',
     'fract_y': 'fract_y',
@@ -363,10 +365,12 @@ def addKeys():
             atomDict = {}
             atomDict['type_symbol'] = {'shortPrettyName': 'type',
                                        'value': atom.specie.symbol,
-                                       'name': 'type_symbol'}
+                                       'name': 'type_symbol',
+                                       'category': category,}
             atomDict['label'] = self.fromDescriptorObject(atom.label)
             atomDict['label']['shortPrettyName'] = "label"
             atomDict['label']['name'] = 'label'
+            atomDict['label']['category'] = category
             params = 'fract_x'
             atomDict[params] = self.fromParameterObject(atom.fract_x)
             atomDict[params]['shortPrettyName'] = "x"
@@ -484,6 +488,12 @@ def blocksToLoopPhase(self, blockIdx, category, name, rowIndex, field, value):
         phase_with_category = getattr(phase, p_category)[rowIndex]
         # get loop item
         phase_with_item = getattr(phase_with_category, p_name)
+        if name == 'label':
+            phase_with_category.name = value
+            return
+        if name == 'type_symbol':
+            phase_with_item = pt.elements.symbol(value)
+            return
         if field == 'value':
             phase_with_item.value = value
         elif field == 'error':
@@ -531,9 +541,6 @@ def removeModel(self, index):
     @Slot()
     def resetAll(self):
         self.defined = False
-        # self._interface = WrapperFactory()
-        # self.createJob()
-        # self._proxy.interface = self._interface
         self.phases = self.job.phases
         self._currentIndex = -1
         self._dataBlocks = []

easyDiffractionApp/Logic/PyProxy.py

@@ -2,7 +2,7 @@
 # SPDX-License-Identifier: BSD-3-Clause
 # © 2023 Contributors to the EasyDiffraction project <https://github.com/easyscience/EasyDiffraction>
 
-from PySide6.QtCore import QObject, Property
+from PySide6.QtCore import QObject, Property, Slot
 
 from EasyApp.Logic.Logging import LoggerLevelHandler
 from Logic.Connections import Connections
@@ -94,3 +94,23 @@ def plotting(self):
     @Property('QVariant', constant=True)
     def backendHelpers(self):
         return self._backendHelpers
+
+    @Slot()
+    def resetAll(self):
+        self.interface = WrapperFactory()
+        self.model._interface = self.interface
+        self.model.createJob()
+        self._model.resetAll()
+        self._experiment._interface = self.interface
+        self._experiment._job = self._model.job
+        self._experiment.resetAll()
+        self._data._interface = self.interface
+        self._data.resetAll()
+        self._analysis.resetAll()
+        self._fittables.resetAll()
+        self._fitting.interface = self.interface
+        self._fitting.resetAll()
+        self._summary._interface = self.interface
+        self._summary.resetAll()
+        self._project.resetAll()
+        self._status.resetAll()