From 9dbcbabcec83f13bd6da724e7c7785146fb92b13 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 11 Nov 2022 15:50:36 +0100 Subject: [PATCH 01/50] Initial commit for the app working on lib: experiment_cif_reader core: io_serialization cryst: io_rework --- .../Gui/Components/AnalysisConstraints.qml | 3 +- .../Gui/Components/ExperimentPeakProfileG.qml | 4 +- .../Gui/Components/ExperimentPeakProfileL.qml | 3 +- .../Gui/Components/ProjectExamples.qml | 3 +- .../Gui/Components/SampleAdps.qml | 3 +- .../Gui/Components/SampleAtoms.qml | 4 +- .../Gui/Components/SampleCell.qml | 44 +++++++++---------- .../Gui/Components/SampleMsps.qml | 3 +- .../Gui/Pages/Analysis/SideBarBasic.qml | 10 +++-- .../SideBarGroups/PeakProfilePdCw1d.qml | 6 ++- .../Gui/Resources/Examples/PbSO4/project.json | 4 +- easyDiffractionApp/Logic/Background.py | 9 ++-- easyDiffractionApp/Logic/DataStore.py | 16 ++++--- easyDiffractionApp/Logic/Experiment.py | 7 +-- easyDiffractionApp/Logic/Fitting.py | 8 ++-- easyDiffractionApp/Logic/Parameters.py | 10 +++-- easyDiffractionApp/Logic/Phase.py | 23 +++++++--- easyDiffractionApp/Logic/Project.py | 6 +-- .../Logic/Proxies/Plotting3d.py | 2 +- easyDiffractionApp/Logic/State.py | 9 ++-- 20 files changed, 105 insertions(+), 72 deletions(-) diff --git a/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml b/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml index 8f0dfd58..21ec3c18 100644 --- a/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml +++ b/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml @@ -29,7 +29,8 @@ EaComponents.TableView { //xml: ExGlobals.Constants.proxy.constraintsListAsXml xml: ExGlobals.Constants.proxy.fitting.constraintsAsXml - query: "/root/item" + // query: "/root/item" + query: "/data/data" XmlRole { name: "number"; query: "number/number()" } XmlRole { name: "dependentName"; query: "dependentName/string()" } diff --git a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml index 284a9f03..b93f504c 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml @@ -19,7 +19,9 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.instrumentParametersAsXml - query: `/root/item` + // query: `/root/item` + query: `/data/data` + XmlRole { name: "u"; query: "resolution_u/value/number()" } XmlRole { name: "v"; query: "resolution_v/value/number()" } diff --git a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml index bfd0b905..8bd8e12b 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml @@ -19,7 +19,8 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.instrumentParametersAsXml - query: `/root/item` + // query: `/root/item` + query: `/data/data` XmlRole { name: "x"; query: "resolution_x/value/number()" } XmlRole { name: "y"; query: "resolution_y/value/number()" } diff --git a/easyDiffractionApp/Gui/Components/ProjectExamples.qml b/easyDiffractionApp/Gui/Components/ProjectExamples.qml index 509be92f..55f2262c 100644 --- a/easyDiffractionApp/Gui/Components/ProjectExamples.qml +++ b/easyDiffractionApp/Gui/Components/ProjectExamples.qml @@ -24,7 +24,8 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.project.projectExamplesAsXml - query: "/root/item" + // query: "/data/[${phaseIndex}]" + query: "/data" XmlRole { name: "name"; query: "name/string()" } XmlRole { name: "description"; query: "description/string()" } diff --git a/easyDiffractionApp/Gui/Components/SampleAdps.qml b/easyDiffractionApp/Gui/Components/SampleAdps.qml index ff929db3..a8bdc6ba 100644 --- a/easyDiffractionApp/Gui/Components/SampleAdps.qml +++ b/easyDiffractionApp/Gui/Components/SampleAdps.qml @@ -33,7 +33,8 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/root/item[${phaseIndex}]/atoms/data/item` + // query: `/root/item[${phaseIndex}]/atoms/data/item` + query: `/data/data/atoms` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "adpType"; query: "adp/adp_type/value/string()" } diff --git a/easyDiffractionApp/Gui/Components/SampleAtoms.qml b/easyDiffractionApp/Gui/Components/SampleAtoms.qml index 785dd3ba..b7c73030 100644 --- a/easyDiffractionApp/Gui/Components/SampleAtoms.qml +++ b/easyDiffractionApp/Gui/Components/SampleAtoms.qml @@ -17,7 +17,7 @@ import Gui.Globals 1.0 as ExGlobals EaComponents.TableView { property bool enableDelButton: typeof ExGlobals.Constants.proxy.phase.phasesAsObj[ExGlobals.Constants.proxy.phase.currentPhaseIndex] !== 'undefined' - && ExGlobals.Constants.proxy.phase.phasesAsObj[ExGlobals.Constants.proxy.phase.currentPhaseIndex].atoms.data.length > 1 + && ExGlobals.Constants.proxy.phase.phasesAsObj[ExGlobals.Constants.proxy.phase.currentPhaseIndex]['atoms'].length > 1 ? true : false @@ -27,7 +27,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/root/item[${phaseIndex}]/atoms/data/item` + query: `/data/data/atoms` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "type"; query: "specie/value/string()" } diff --git a/easyDiffractionApp/Gui/Components/SampleCell.qml b/easyDiffractionApp/Gui/Components/SampleCell.qml index 1f4c3541..08e301cb 100644 --- a/easyDiffractionApp/Gui/Components/SampleCell.qml +++ b/easyDiffractionApp/Gui/Components/SampleCell.qml @@ -22,28 +22,28 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/root/item[${phaseIndex}]` - - XmlRole { name: "a"; query: "cell/length_a/value/number()" } - XmlRole { name: "b"; query: "cell/length_b/value/number()" } - XmlRole { name: "c"; query: "cell/length_c/value/number()" } - XmlRole { name: "alpha"; query: "cell/angle_alpha/value/number()" } - XmlRole { name: "beta"; query: "cell/angle_beta/value/number()" } - XmlRole { name: "gamma"; query: "cell/angle_gamma/value/number()" } - - XmlRole { name: "a_enabled"; query: "cell/length_a/enabled/string()"} - XmlRole { name: "b_enabled"; query: "cell/length_b/enabled/string()"} - XmlRole { name: "c_enabled"; query: "cell/length_c/enabled/string()"} - XmlRole { name: "alpha_enabled"; query: "cell/angle_alpha/enabled/string()" } - XmlRole { name: "beta_enabled"; query: "cell/angle_beta/enabled/string()"} - XmlRole { name: "gamma_enabled"; query: "cell/angle_gamma/enabled/string()"} - - XmlRole { name: "aId"; query: "cell/length_a/key[4]/string()" } - XmlRole { name: "bId"; query: "cell/length_b/key[4]/string()" } - XmlRole { name: "cId"; query: "cell/length_c/key[4]/string()" } - XmlRole { name: "alphaId"; query: "cell/angle_alpha/key[4]/string()" } - XmlRole { name: "betaId"; query: "cell/angle_beta/key[4]/string()" } - XmlRole { name: "gammaId"; query: "cell/angle_gamma/key[4]/string()" } + query: `/data/data/cell` + + XmlRole { name: "a"; query: "length_a/value/number()" } + XmlRole { name: "b"; query: "length_b/value/number()" } + XmlRole { name: "c"; query: "length_c/value/number()" } + XmlRole { name: "alpha"; query: "angle_alpha/value/number()" } + XmlRole { name: "beta"; query: "angle_beta/value/number()" } + XmlRole { name: "gamma"; query: "angle_gamma/value/number()" } + + XmlRole { name: "a_enabled"; query: "length_a/enabled/string()"} + XmlRole { name: "b_enabled"; query: "length_b/enabled/string()"} + XmlRole { name: "c_enabled"; query: "length_c/enabled/string()"} + XmlRole { name: "alpha_enabled"; query: "angle_alpha/enabled/string()" } + XmlRole { name: "beta_enabled"; query: "angle_beta/enabled/string()"} + XmlRole { name: "gamma_enabled"; query: "angle_gamma/enabled/string()"} + + // XmlRole { name: "aId"; query: "cell/length_a/key[4]/string()" } + // XmlRole { name: "bId"; query: "cell/length_b/key[4]/string()" } + // XmlRole { name: "cId"; query: "cell/length_c/key[4]/string()" } + // XmlRole { name: "alphaId"; query: "cell/angle_alpha/key[4]/string()" } + // XmlRole { name: "betaId"; query: "cell/angle_beta/key[4]/string()" } + // XmlRole { name: "gammaId"; query: "cell/angle_gamma/key[4]/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Components/SampleMsps.qml b/easyDiffractionApp/Gui/Components/SampleMsps.qml index 2c85e5e5..e951d56f 100644 --- a/easyDiffractionApp/Gui/Components/SampleMsps.qml +++ b/easyDiffractionApp/Gui/Components/SampleMsps.qml @@ -33,7 +33,8 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/root/item[${phaseIndex}]/atoms/data/item` + //query: `/root/item[${phaseIndex}]/atoms/data/item` + query: `/data/data/atoms` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "mspType"; query: "msp/msp_type/value/string()" } diff --git a/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml index 5634a28c..29a625ce 100644 --- a/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml @@ -113,15 +113,19 @@ EaComponents.SideBarColumn { if (typeof ExGlobals.Constants.proxy.phase.phasesAsObj === 'undefined' || typeof ExGlobals.Constants.proxy.phase.phasesAsObj[0] === 'undefined' ) { return [] } - const phaseName = ExGlobals.Constants.proxy.phase.phasesAsObj[0].name + const phaseName = ExGlobals.Constants.proxy.phase.phasesAsObj[0]['name'] const datasetName = ExGlobals.Constants.proxy.experiment.experimentDataAsObj[0].name let m = [ { value: "", text: qsTr("All names") }, { value: `.${phaseName}.`, text: formatFilterText("gem", "", phaseName) }, { value: `.${datasetName}.`, text: formatFilterText("microscope", "", datasetName) }, ] - for (let i in ExGlobals.Constants.proxy.phase.phasesAsObj[0].atoms.data) { - const atomLabel = ExGlobals.Constants.proxy.phase.phasesAsObj[0].atoms.data[i].label.value + // for (let i in ExGlobals.Constants.proxy.phase.phasesAsObj[0].atoms.data) { + // const atomLabel = ExGlobals.Constants.proxy.phase.phasesAsObj[0].atoms.data[i].label.value + // m.push({ value: `.${atomLabel}.`, text: formatFilterText("gem", "atom", atomLabel) }) + // } + for (let i in ExGlobals.Constants.proxy.phase.phasesAsObj[0]['atoms']) { + const atomLabel = ExGlobals.Constants.proxy.phase.phasesAsObj[0]['atoms'][i]['label']['value'] m.push({ value: `.${atomLabel}.`, text: formatFilterText("gem", "atom", atomLabel) }) } return m diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml index 64c390fb..af08d80b 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml @@ -45,7 +45,8 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/root/item` + //query: `/root/item` + query: `/data/data` XmlRole { name: "u"; query: "resolution_u/value/number()" } XmlRole { name: "v"; query: "resolution_v/value/number()" } @@ -95,7 +96,8 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/root/item` + //query: `/root/item` + query: `/data/data` XmlRole { name: "x"; query: "resolution_x/value/number()" } XmlRole { name: "y"; query: "resolution_y/value/number()" } diff --git a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json index 32bdb665..c0522beb 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json @@ -23,7 +23,7 @@ "@class": "Descriptor", "@version": "0.2.2", "name": "_space_group_HM_name", - "value": "P n m a:abc", + "value": "P n m a", "units": "dimensionless", "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", @@ -148,7 +148,7 @@ "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", "display_name": "_space_group_HM_name", "enabled": true, - "value": "P n m a:abc", + "value": "P n m a", "@id": "190449306832608112257018576936052249392" }, "setting": "", diff --git a/easyDiffractionApp/Logic/Background.py b/easyDiffractionApp/Logic/Background.py index 2bbcf316..9ff60b1f 100644 --- a/easyDiffractionApp/Logic/Background.py +++ b/easyDiffractionApp/Logic/Background.py @@ -3,8 +3,9 @@ # © 2021-2022 Contributors to the easyDiffraction project from easyCore import np -from dicttoxml import dicttoxml +# from dicttoxml import dicttoxml +from easyCore.Utils.io.xml import XMLSerializer from PySide2.QtCore import QObject, Signal from easyDiffractionLib.elements.Backgrounds.Point import PointBackground, BackgroundPoint @@ -48,11 +49,13 @@ def onAsObjChanged(self): def _setAsXml(self): if self._background_as_obj is None: - self._background_as_xml = dicttoxml({}, attr_type=False).decode() + # self._background_as_xml = dicttoxml({}, attr_type=False).decode() + self._background_as_xml = XMLSerializer().encode({}) else: background = np.array([item.as_dict() for item in self._background_as_obj]) point_index = np.array([item.x.raw_value for item in self._background_as_obj]).argsort() - self._background_as_xml = dicttoxml(background[point_index], attr_type=False).decode() + # self._background_as_xml = dicttoxml(background[point_index], attr_type=False).decode() + self._background_as_xml = XMLSerializer().encode(background[point_index]) self.asXmlChanged.emit() def setDefaultPoints(self): diff --git a/easyDiffractionApp/Logic/DataStore.py b/easyDiffractionApp/Logic/DataStore.py index 858e4117..b8d11dae 100644 --- a/easyDiffractionApp/Logic/DataStore.py +++ b/easyDiffractionApp/Logic/DataStore.py @@ -9,13 +9,15 @@ from typing import Union, overload, TypeVar from easyCore import np -from easyCore.Utils.json import MSONable, MontyDecoder +# from easyCore.Utils.json import MSONable, MontyDecoder +from easyCore.Objects.core import ComponentSerializer # old MSONable +from easyCore.Utils.io.dict import DictSerializer # old MontyDecoder from collections.abc import Sequence T = TypeVar('T') -class ProjectData(MSONable): +class ProjectData(ComponentSerializer): def __init__(self, name='DataStore', exp_data=None, sim_data=None): self.name = name if exp_data is None: @@ -26,7 +28,7 @@ def __init__(self, name='DataStore', exp_data=None, sim_data=None): self.sim_data = sim_data -class DataStore(Sequence, MSONable): +class DataStore(Sequence, ComponentSerializer): def __init__(self, *args, name='DataStore'): self.name = name @@ -56,8 +58,10 @@ def from_dict(cls, d): items = d['items'] del d['items'] obj = cls.from_dict(d) - decoder = MontyDecoder() - obj.items = [decoder.process_decoded(item) for item in items] + # decoder = MontyDecoder() + decoder = DictSerializer() + # obj.items = [decoder.process_decoded(item) for item in items] + obj.items = [decoder.decode(item) for item in items] return obj @property @@ -69,7 +73,7 @@ def simulations(self): return [self[idx] for idx in range(len(self)) if self[idx].is_simulation] -class DataSet1D(MSONable): +class DataSet1D(ComponentSerializer): def __init__(self, name: str = 'Series', x: Union[np.ndarray, list] = None, diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index 98d1bdeb..aea0d880 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -4,7 +4,7 @@ # noqa: E501 -from dicttoxml import dicttoxml +# from dicttoxml import dicttoxml from gemmi import cif import numpy as np import pathlib @@ -13,7 +13,7 @@ from PySide2.QtCore import Signal, QObject from easyCore import np - +from easyCore.Utils.io.xml import XMLSerializer from easyApp.Logic.Utils.Utils import generalizePath @@ -230,7 +230,8 @@ def experimentDataAsObj(self): return [{'name': experiment.name} for experiment in self.parent.experiments()] def _setExperimentDataAsXml(self): - self._experiment_data_as_xml = dicttoxml(self.experiments, attr_type=True).decode() # noqa: E501 + # self._experiment_data_as_xml = dicttoxml(self.experiments, attr_type=True).decode() # noqa: E501 + self._experiment_data_as_xml = XMLSerializer().encode(self.experiments) def addExperimentDataFromCif(self, file_url): self._experiment_data = self._loadExperimentCif(file_url) diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index f8d16408..91070823 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -10,9 +10,10 @@ from easyDiffractionLib.interface import InterfaceFactory as Calculator from easyCore.Fitting.Fitting import Fitter as CoreFitter +from easyCore.Utils.io.xml import XMLSerializer from easyCore.Fitting.Constraints import ObjConstraint, NumericConstraint -from dicttoxml import dicttoxml +# from dicttoxml import dicttoxml from distutils.util import strtobool @@ -327,8 +328,9 @@ def constraintsList(self): return constraint_list def constraintsAsXml(self): - xml = dicttoxml(self.constraintsList(), attr_type=False) - xml = xml.decode() + # xml = dicttoxml(self.constraintsList(), attr_type=False) + xml = XMLSerializer().encode(self.constraintsList()) + # xml = xml.decode() return xml def removeConstraintByIndex(self, index: int): diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index ff6311f8..5d3c7dba 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -5,13 +5,13 @@ # noqa: E501 from typing import Union -from dicttoxml import dicttoxml +# from dicttoxml import dicttoxml import json from PySide2.QtCore import Signal, QObject from easyCore import np, borg - +from easyCore.Utils.io.xml import XMLSerializer from easyCore.Utils.classTools import generatePath from easyDiffractionApp.Logic.DataStore import DataSet1D, DataStore @@ -147,7 +147,8 @@ def _setInstrumentParametersAsObj(self): def _setInstrumentParametersAsXml(self): parameters = [self._instrument_parameters_as_obj] - self._instrument_parameters_as_xml = dicttoxml(parameters, attr_type=True).decode() # noqa: E501 + # self._instrument_parameters_as_xml = dicttoxml(parameters, attr_type=True).decode() # noqa: E501 + self._instrument_parameters_as_xml = XMLSerializer().encode(parameters) #################################################################################################################### # Fitables (parameters table from analysis tab & ...) @@ -284,7 +285,8 @@ def _setParametersAsObj(self): self._setIconifiedLabels() def _setParametersAsXml(self): - self._parameters_as_xml = dicttoxml(self._parameters_as_obj, attr_type=False).decode() # noqa: E501 + # self._parameters_as_xml = dicttoxml(self._parameters_as_obj, attr_type=False).decode() # noqa: E501 + self._parameters_as_xml = XMLSerializer().encode(self._parameters_as_obj) def setParametersFilterCriteria(self, new_criteria): if self._parameters_filter_criteria == new_criteria: diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index b4b90cb4..c5b8ff79 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -4,11 +4,13 @@ import re -from dicttoxml import dicttoxml +# from dicttoxml import dicttoxml from PySide2.QtCore import Signal, QObject from easyCore import np, borg +from easyCore.Utils.io.xml import XMLSerializer + from easyDiffractionLib import Phases, Phase, Lattice, Site, SpaceGroup from easyCrystallography.Components.AtomicDisplacement import AtomicDisplacement from easyCrystallography.Components.Susceptibility import MagneticSusceptibility @@ -79,8 +81,9 @@ def addDefaultPhase(self): @staticmethod def _defaultPhase(): - space_group = SpaceGroup.from_pars('F d -3:2') - cell = Lattice.from_pars(5.0, 3.0, 4.0, 90, 90, 90) + space_group = SpaceGroup('F d -3:2') + # cell = Lattice.from_pars(5.0, 3.0, 4.0, 90, 90, 90) + cell = Lattice(5.0, 3.0, 4.0, 90, 90, 90) adp = AtomicDisplacement("Uiso") atom = Site(label='O', specie='O', fract_x=0.0, fract_y=0.0, fract_z=0.0, adp=adp) phase = Phase('Test', spacegroup=space_group, cell=cell) @@ -111,7 +114,7 @@ def setCurrentCrystalSystem(self, new_system: str): def currentPhaseAsExtendedCif(self): if len(self.phases) == 0: return - symm_ops = self.phases[self._current_phase_index].spacegroup.symmetry_opts + symm_ops = self.phases[self._current_phase_index].spacegroup.symmetry_ops symm_ops_cif_loop = "loop_\n _symmetry_equiv_pos_as_xyz\n" for symm_op in symm_ops: symm_ops_cif_loop += f' {symm_op.as_xyz_string()}\n' @@ -132,7 +135,13 @@ def _setPhasesAsObj(self): self.parent.emitParametersChanged() def _setPhasesAsXml(self): - self._phases_as_xml = dicttoxml(self._phases_as_obj, attr_type=True).decode() # noqa: E501 + #obj = XMLSerializer(self.phases) + #self._phases_as_xml = obj.encode(self.phases) + # self._phases_as_xml = XMLSerializer._convert_from_dict(self.phases.as_dict(skip=['interface'])) + # self._phases_as_xml = XMLSerializer().encode(self.phases.as_dict(skip=['interface'])) + # self._phases_as_xml = dicttoxml(self._phases_as_obj, attr_type=True).decode() # noqa: E501 + self._phases_as_xml = self.phases.encode(skip=['interface'], encoder=XMLSerializer) + pass def _setPhasesAsCif(self): self._phases_as_cif = str(self.phases.cif) @@ -215,8 +224,8 @@ def currentSpaceGroupSetting(self): return 0 settings = self._spaceGroupSettingList() - # current_setting = phases[self._current_phase_index].spacegroup.space_group_HM_name.raw_value # noqa: E501 - current_setting = phases[self._current_phase_index].spacegroup.hermann_mauguin # noqa: E501 + current_setting = phases[self._current_phase_index].spacegroup.space_group_HM_name.raw_value # noqa: E501 + # current_setting = phases[self._current_phase_index].spacegroup.hermann_mauguin # noqa: E501 current_number = settings.index(current_setting) return current_number diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index 7b41783b..dad20a68 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -6,14 +6,13 @@ import os import datetime from timeit import default_timer as timer - from dicttoxml import dicttoxml import json from PySide2.QtCore import Signal, QObject from easyCore import np, borg - +from easyCore.Utils.io.xml import XMLSerializer from easyDiffractionLib.sample import Sample from easyApp.Logic.Utils.Utils import generalizePath @@ -109,8 +108,7 @@ def projectExamplesAsXml(self): {"name": "Ho2Ti2O7", "description": "neutrons, powder, constant wavelength, polarised, VIP@LLB", "path": "../Resources/Examples/Ho2Ti2O7/project.json"} ] - xml = dicttoxml(model, attr_type=False) - xml = xml.decode() + xml = XMLSerializer().encode(model[0], data_only=True) return xml def projectInfoAsCif(self): diff --git a/easyDiffractionApp/Logic/Proxies/Plotting3d.py b/easyDiffractionApp/Logic/Proxies/Plotting3d.py index 97978fb1..7a805d10 100644 --- a/easyDiffractionApp/Logic/Proxies/Plotting3d.py +++ b/easyDiffractionApp/Logic/Proxies/Plotting3d.py @@ -24,7 +24,7 @@ def current3dPlottingLib(self): return self.logic.current3dPlottingLib() @current3dPlottingLib.setter - @property_stack_deco('Changing 3D library from {old_value} to {new_value}') + # @property_stack_deco('Changing 3D library from {old_value} to {new_value}') def current3dPlottingLib(self, plotting_lib): self.logic._current_3d_plotting_lib = plotting_lib self.current3dPlottingLibChanged.emit() diff --git a/easyDiffractionApp/Logic/State.py b/easyDiffractionApp/Logic/State.py index 493be371..a378db84 100644 --- a/easyDiffractionApp/Logic/State.py +++ b/easyDiffractionApp/Logic/State.py @@ -3,12 +3,12 @@ # SPDX-License-Identifier: BSD-3-Clause # © 2021-2022 Contributors to the easyDiffraction project -from dicttoxml import dicttoxml +# from dicttoxml import dicttoxml from PySide2.QtCore import Signal, QObject from easyCore import np - +from easyCore.Utils.io.xml import XMLSerializer class StateLogic(QObject): """ @@ -44,7 +44,8 @@ def statusModelAsXml(self, current_engine, current_minimizer): {"label": "Minimization", "value": f'{current_engine} ({current_minimizer})'} # noqa: E501 ] - xml = dicttoxml(model, attr_type=False) - xml = xml.decode() + # xml = dicttoxml(model, attr_type=False) + xml = XMLSerializer().encode(model) + # xml = xml.decode() return xml From 855a7decbad1542f427367f7f51a083adc23c5b4 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 15 Nov 2022 10:15:30 +0100 Subject: [PATCH 02/50] Update toml with correct branch of Lib --- easyDiffractionApp/Logic/Parameters.py | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 5d3c7dba..6ac2884e 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -285,8 +285,8 @@ def _setParametersAsObj(self): self._setIconifiedLabels() def _setParametersAsXml(self): - # self._parameters_as_xml = dicttoxml(self._parameters_as_obj, attr_type=False).decode() # noqa: E501 self._parameters_as_xml = XMLSerializer().encode(self._parameters_as_obj) + pass def setParametersFilterCriteria(self, new_criteria): if self._parameters_filter_criteria == new_criteria: diff --git a/pyproject.toml b/pyproject.toml index cb76b435..33768689 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,7 +30,7 @@ CFML = '^0.0.1' GSASII = '^0.0.1' # easyScience -easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'develop' } +easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'IOTake3' } easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'master' } #[tool.poetry.dev-dependencies] From 9bde849fa2635ed28d5f90953bbccd2a1a41192c Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 15 Nov 2022 14:03:53 +0100 Subject: [PATCH 03/50] Wrap lists in a dict to work around a bug in current xml converter implementation in core. --- easyDiffractionApp/Gui/Components/AnalysisFitables.qml | 2 +- easyDiffractionApp/Gui/Components/ProjectExamples.qml | 2 +- easyDiffractionApp/Logic/Parameters.py | 4 ++-- easyDiffractionApp/Logic/Phase.py | 8 ++++++-- easyDiffractionApp/Logic/Project.py | 7 ++++--- 5 files changed, 14 insertions(+), 9 deletions(-) diff --git a/easyDiffractionApp/Gui/Components/AnalysisFitables.qml b/easyDiffractionApp/Gui/Components/AnalysisFitables.qml index 6776dfd2..1caa1221 100644 --- a/easyDiffractionApp/Gui/Components/AnalysisFitables.qml +++ b/easyDiffractionApp/Gui/Components/AnalysisFitables.qml @@ -27,7 +27,7 @@ EaComponents.TableView { //xml: ExGlobals.Constants.proxy.fitablesListAsXml xml: ExGlobals.Constants.proxy.parameters.parametersAsXml - query: "/root/item" + query: "/data/item" XmlRole { name: "id"; query: "id/string()" } XmlRole { name: "number"; query: "number/number()" } diff --git a/easyDiffractionApp/Gui/Components/ProjectExamples.qml b/easyDiffractionApp/Gui/Components/ProjectExamples.qml index 55f2262c..0388e584 100644 --- a/easyDiffractionApp/Gui/Components/ProjectExamples.qml +++ b/easyDiffractionApp/Gui/Components/ProjectExamples.qml @@ -25,7 +25,7 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.project.projectExamplesAsXml // query: "/data/[${phaseIndex}]" - query: "/data" + query: "/data/item" XmlRole { name: "name"; query: "name/string()" } XmlRole { name: "description"; query: "description/string()" } diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 6ac2884e..475e7b03 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -285,8 +285,8 @@ def _setParametersAsObj(self): self._setIconifiedLabels() def _setParametersAsXml(self): - self._parameters_as_xml = XMLSerializer().encode(self._parameters_as_obj) - pass + # XMLSerializer doesn't currently handle lists so wrap in a dict + self._parameters_as_xml = XMLSerializer().encode({"item":self._parameters_as_obj}) def setParametersFilterCriteria(self, new_criteria): if self._parameters_filter_criteria == new_criteria: diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index c5b8ff79..1c9700a9 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -226,8 +226,12 @@ def currentSpaceGroupSetting(self): settings = self._spaceGroupSettingList() current_setting = phases[self._current_phase_index].spacegroup.space_group_HM_name.raw_value # noqa: E501 # current_setting = phases[self._current_phase_index].spacegroup.hermann_mauguin # noqa: E501 - current_number = settings.index(current_setting) - return current_number + for setting in settings: + if current_setting in setting: + return settings.index(setting) + return 0 + #current_number = settings.index(current_setting) + #return current_number def setCurrentSpaceGroupSetting(self, new_number: int): settings = self._spaceGroupSettingList() diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index dad20a68..27d3830d 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -90,7 +90,7 @@ def _defaultProjectInfo(self): ) def projectExamplesAsXml(self): - model = [ + model = { "item": [ {"name": "PbSO4", "description": "neutrons, powder, constant wavelength, D1A@ILL", "path": "../Resources/Examples/PbSO4/project.json"}, {"name": "Co2SiO4", "description": "neutrons, powder, constant wavelength, D20@ILL", @@ -107,8 +107,9 @@ def projectExamplesAsXml(self): "path": "../Resources/Examples/Fe3O4/project.json"}, {"name": "Ho2Ti2O7", "description": "neutrons, powder, constant wavelength, polarised, VIP@LLB", "path": "../Resources/Examples/Ho2Ti2O7/project.json"} - ] - xml = XMLSerializer().encode(model[0], data_only=True) + ]} + # XMLSerializer doesn't currently handle lists. + xml = XMLSerializer().encode(model, data_only=True) return xml def projectInfoAsCif(self): From 1fc848ace32b4fa5a97a0a9f036bc95e1e626018 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 15 Nov 2022 15:33:11 +0100 Subject: [PATCH 04/50] Remaining dicttoxml -> XMLSerializer cleanup. --- easyDiffractionApp/Gui/Components/AnalysisConstraints.qml | 1 - easyDiffractionApp/Gui/Components/ApplicationWindow.qml | 2 +- .../Gui/Components/ExperimentAssociatedPhases.qml | 2 +- easyDiffractionApp/Gui/Components/ExperimentBackground.qml | 2 +- .../Gui/Components/ExperimentDataExplorer.qml | 2 +- .../Gui/Components/ExperimentPeakProfileG.qml | 1 - .../Gui/Components/ExperimentPeakProfileL.qml | 1 - easyDiffractionApp/Gui/Components/ProjectExamples.qml | 1 - easyDiffractionApp/Gui/Components/SampleAdps.qml | 1 - easyDiffractionApp/Gui/Components/SampleMsps.qml | 1 - easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml | 2 +- easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml | 6 +++--- .../Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml | 2 +- .../Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml | 2 +- .../Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml | 2 -- .../Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml | 6 +++--- easyDiffractionApp/Logic/Background.py | 3 --- easyDiffractionApp/Logic/Experiment.py | 2 -- easyDiffractionApp/Logic/Fitting.py | 3 --- easyDiffractionApp/Logic/Parameters.py | 2 -- easyDiffractionApp/Logic/Phase.py | 7 ------- easyDiffractionApp/Logic/Project.py | 1 - easyDiffractionApp/Logic/State.py | 4 ---- 23 files changed, 13 insertions(+), 43 deletions(-) diff --git a/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml b/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml index 21ec3c18..f8a6c33f 100644 --- a/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml +++ b/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml @@ -29,7 +29,6 @@ EaComponents.TableView { //xml: ExGlobals.Constants.proxy.constraintsListAsXml xml: ExGlobals.Constants.proxy.fitting.constraintsAsXml - // query: "/root/item" query: "/data/data" XmlRole { name: "number"; query: "number/number()" } diff --git a/easyDiffractionApp/Gui/Components/ApplicationWindow.qml b/easyDiffractionApp/Gui/Components/ApplicationWindow.qml index f433f9ce..1fb69c13 100644 --- a/easyDiffractionApp/Gui/Components/ApplicationWindow.qml +++ b/easyDiffractionApp/Gui/Components/ApplicationWindow.qml @@ -355,7 +355,7 @@ EaComponents.ApplicationWindow { model: XmlListModel { xml: ExGlobals.Constants.proxy.project.statusModelAsXml - query: "/root/item" + query: "/data" XmlRole { name: "label"; query: "label/string()" } XmlRole { name: "value"; query: "value/string()" } diff --git a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml index d05413d7..a776eb35 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml @@ -23,7 +23,7 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: "/root/item" + query: "/data" XmlRole { name: "label"; query: "name/string()" } XmlRole { name: "scale"; query: "scale/value/number()" } diff --git a/easyDiffractionApp/Gui/Components/ExperimentBackground.qml b/easyDiffractionApp/Gui/Components/ExperimentBackground.qml index d71f9a3d..002842c6 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentBackground.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentBackground.qml @@ -18,7 +18,7 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.backgroundProxy.asXml - query: "/root/item" + query: "/data/data" XmlRole { name: "x"; query: "x/value/number()" } XmlRole { name: "y"; query: "y/value/number()" } diff --git a/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml b/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml index aa701c16..df6fb9de 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml @@ -23,7 +23,7 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.experiment.experimentDataAsXml - query: "/root/item" + query: "/data" XmlRole { name: "label"; query: "name/string()" } } diff --git a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml index b93f504c..18adb6fc 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml @@ -19,7 +19,6 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.instrumentParametersAsXml - // query: `/root/item` query: `/data/data` diff --git a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml index 8bd8e12b..ec31f2fe 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml @@ -19,7 +19,6 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.instrumentParametersAsXml - // query: `/root/item` query: `/data/data` XmlRole { name: "x"; query: "resolution_x/value/number()" } diff --git a/easyDiffractionApp/Gui/Components/ProjectExamples.qml b/easyDiffractionApp/Gui/Components/ProjectExamples.qml index 0388e584..9bdd0502 100644 --- a/easyDiffractionApp/Gui/Components/ProjectExamples.qml +++ b/easyDiffractionApp/Gui/Components/ProjectExamples.qml @@ -24,7 +24,6 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.project.projectExamplesAsXml - // query: "/data/[${phaseIndex}]" query: "/data/item" XmlRole { name: "name"; query: "name/string()" } diff --git a/easyDiffractionApp/Gui/Components/SampleAdps.qml b/easyDiffractionApp/Gui/Components/SampleAdps.qml index a8bdc6ba..1e2627a0 100644 --- a/easyDiffractionApp/Gui/Components/SampleAdps.qml +++ b/easyDiffractionApp/Gui/Components/SampleAdps.qml @@ -33,7 +33,6 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - // query: `/root/item[${phaseIndex}]/atoms/data/item` query: `/data/data/atoms` XmlRole { name: "label"; query: "label/value/string()" } diff --git a/easyDiffractionApp/Gui/Components/SampleMsps.qml b/easyDiffractionApp/Gui/Components/SampleMsps.qml index e951d56f..319579af 100644 --- a/easyDiffractionApp/Gui/Components/SampleMsps.qml +++ b/easyDiffractionApp/Gui/Components/SampleMsps.qml @@ -33,7 +33,6 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - //query: `/root/item[${phaseIndex}]/atoms/data/item` query: `/data/data/atoms` XmlRole { name: "label"; query: "label/value/string()" } diff --git a/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml b/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml index e5552813..91762459 100644 --- a/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml +++ b/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml @@ -21,7 +21,7 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: "/root/item" + query: "/data" XmlRole { name: "label"; query: "name/string()" } XmlRole { name: "color"; query: "color/string()" } diff --git a/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml b/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml index 494fabf0..bc8fbb39 100644 --- a/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml +++ b/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml @@ -165,7 +165,7 @@ EaComponents.SideBarColumn { textRole: ExGlobals.Variables.iconifiedNames ? "iconified_label" : "label" model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.parametersAsXml - query: "/root/item" + query: "/data/item" XmlRole { name: "label"; query: "label_with_index/string()" } XmlRole { name: "iconified_label"; query: "iconified_label_with_index/string()" } onXmlChanged: dependentParCurrentIndex2 = dependentPar2.currentIndex @@ -239,7 +239,7 @@ EaComponents.SideBarColumn { textRole: ExGlobals.Variables.iconifiedNames ? "iconified_label" : "label" model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.parametersAsXml - query: "/root/item" + query: "/data/item" XmlRole { name: "label"; query: "label_with_index/string()" } XmlRole { name: "iconified_label"; query: "iconified_label_with_index/string()" } onXmlChanged: dependentParCurrentIndex = dependentPar.currentIndex @@ -277,7 +277,7 @@ EaComponents.SideBarColumn { textRole: ExGlobals.Variables.iconifiedNames ? "iconified_label" : "label" model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.parametersAsXml - query: "/root/item" + query: "/data/item" XmlRole { name: "label"; query: "label_with_index/string()" } XmlRole { name: "iconified_label"; query: "iconified_label_with_index/string()" } onXmlChanged: independentParCurrentIndex = independentPar.currentIndex diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml index a8ca55e7..a5ee2c25 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml @@ -43,7 +43,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.background.asXml - query: "/root/item" + query: "/data/data" XmlRole { name: "x"; query: "x/value/number()" } XmlRole { name: "y"; query: "y/value/number()" } diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml index ce22584a..228bd0a0 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml @@ -43,7 +43,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.background.asXml - query: "/root/item" + query: "/data/data" XmlRole { name: "x"; query: "x/value/number()" } XmlRole { name: "y"; query: "y/value/number()" } diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml index af08d80b..f79bbebe 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml @@ -45,7 +45,6 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - //query: `/root/item` query: `/data/data` XmlRole { name: "u"; query: "resolution_u/value/number()" } @@ -96,7 +95,6 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - //query: `/root/item` query: `/data/data` XmlRole { name: "x"; query: "resolution_x/value/number()" } diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml index 11a9fce6..88db7b5a 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml @@ -45,7 +45,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/root/item` + query: `/data/data/` XmlRole { name: "sigma0"; query: "sigma0/value/number()" } XmlRole { name: "sigma1"; query: "sigma1/value/number()" } @@ -102,7 +102,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/root/item` + query: `/data/data/` XmlRole { name: "gamma0"; query: "gamma0/value/number()" } XmlRole { name: "gamma1"; query: "gamma1/value/number()" } @@ -163,7 +163,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/root/item` + query: `/data/data/` XmlRole { name: "alpha0"; query: "alpha0/value/number()" } XmlRole { name: "alpha1"; query: "alpha1/value/number()" } diff --git a/easyDiffractionApp/Logic/Background.py b/easyDiffractionApp/Logic/Background.py index 9ff60b1f..190f3d6d 100644 --- a/easyDiffractionApp/Logic/Background.py +++ b/easyDiffractionApp/Logic/Background.py @@ -3,7 +3,6 @@ # © 2021-2022 Contributors to the easyDiffraction project from easyCore import np -# from dicttoxml import dicttoxml from easyCore.Utils.io.xml import XMLSerializer from PySide2.QtCore import QObject, Signal @@ -49,12 +48,10 @@ def onAsObjChanged(self): def _setAsXml(self): if self._background_as_obj is None: - # self._background_as_xml = dicttoxml({}, attr_type=False).decode() self._background_as_xml = XMLSerializer().encode({}) else: background = np.array([item.as_dict() for item in self._background_as_obj]) point_index = np.array([item.x.raw_value for item in self._background_as_obj]).argsort() - # self._background_as_xml = dicttoxml(background[point_index], attr_type=False).decode() self._background_as_xml = XMLSerializer().encode(background[point_index]) self.asXmlChanged.emit() diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index aea0d880..cf5cd124 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -4,7 +4,6 @@ # noqa: E501 -# from dicttoxml import dicttoxml from gemmi import cif import numpy as np import pathlib @@ -230,7 +229,6 @@ def experimentDataAsObj(self): return [{'name': experiment.name} for experiment in self.parent.experiments()] def _setExperimentDataAsXml(self): - # self._experiment_data_as_xml = dicttoxml(self.experiments, attr_type=True).decode() # noqa: E501 self._experiment_data_as_xml = XMLSerializer().encode(self.experiments) def addExperimentDataFromCif(self, file_url): diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index 91070823..5daae958 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -13,7 +13,6 @@ from easyCore.Utils.io.xml import XMLSerializer from easyCore.Fitting.Constraints import ObjConstraint, NumericConstraint -# from dicttoxml import dicttoxml from distutils.util import strtobool @@ -328,9 +327,7 @@ def constraintsList(self): return constraint_list def constraintsAsXml(self): - # xml = dicttoxml(self.constraintsList(), attr_type=False) xml = XMLSerializer().encode(self.constraintsList()) - # xml = xml.decode() return xml def removeConstraintByIndex(self, index: int): diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 475e7b03..1e7962ef 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -5,7 +5,6 @@ # noqa: E501 from typing import Union -# from dicttoxml import dicttoxml import json from PySide2.QtCore import Signal, QObject @@ -147,7 +146,6 @@ def _setInstrumentParametersAsObj(self): def _setInstrumentParametersAsXml(self): parameters = [self._instrument_parameters_as_obj] - # self._instrument_parameters_as_xml = dicttoxml(parameters, attr_type=True).decode() # noqa: E501 self._instrument_parameters_as_xml = XMLSerializer().encode(parameters) #################################################################################################################### diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index 1c9700a9..33be2529 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -4,7 +4,6 @@ import re -# from dicttoxml import dicttoxml from PySide2.QtCore import Signal, QObject @@ -135,13 +134,7 @@ def _setPhasesAsObj(self): self.parent.emitParametersChanged() def _setPhasesAsXml(self): - #obj = XMLSerializer(self.phases) - #self._phases_as_xml = obj.encode(self.phases) - # self._phases_as_xml = XMLSerializer._convert_from_dict(self.phases.as_dict(skip=['interface'])) - # self._phases_as_xml = XMLSerializer().encode(self.phases.as_dict(skip=['interface'])) - # self._phases_as_xml = dicttoxml(self._phases_as_obj, attr_type=True).decode() # noqa: E501 self._phases_as_xml = self.phases.encode(skip=['interface'], encoder=XMLSerializer) - pass def _setPhasesAsCif(self): self._phases_as_cif = str(self.phases.cif) diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index 27d3830d..7ae4a569 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -6,7 +6,6 @@ import os import datetime from timeit import default_timer as timer -from dicttoxml import dicttoxml import json from PySide2.QtCore import Signal, QObject diff --git a/easyDiffractionApp/Logic/State.py b/easyDiffractionApp/Logic/State.py index a378db84..e57907e9 100644 --- a/easyDiffractionApp/Logic/State.py +++ b/easyDiffractionApp/Logic/State.py @@ -3,8 +3,6 @@ # SPDX-License-Identifier: BSD-3-Clause # © 2021-2022 Contributors to the easyDiffraction project -# from dicttoxml import dicttoxml - from PySide2.QtCore import Signal, QObject from easyCore import np @@ -44,8 +42,6 @@ def statusModelAsXml(self, current_engine, current_minimizer): {"label": "Minimization", "value": f'{current_engine} ({current_minimizer})'} # noqa: E501 ] - # xml = dicttoxml(model, attr_type=False) xml = XMLSerializer().encode(model) - # xml = xml.decode() return xml From 66d15fe4ebf39682531e71d33468381e97e5339e Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 21 Nov 2022 13:42:29 +0100 Subject: [PATCH 05/50] More fixes for xml access path. Restored overwritten sample cifs --- .../Components/ExperimentAssociatedPhases.qml | 2 +- .../Gui/Components/ExperimentBackground.qml | 5 +-- .../Gui/Components/SampleAdps.qml | 2 +- .../Gui/Components/SampleAtoms.qml | 2 +- .../Gui/Components/SampleCell.qml | 2 +- .../Gui/Components/SampleMsps.qml | 2 +- .../Gui/Components/SamplePhasesExplorer.qml | 2 +- .../SideBarGroups/BackgroundPdCw1d.qml | 4 +- .../SideBarGroups/BackgroundPdTof1d.qml | 4 +- .../Examples/CeCuAl3/samples/CeCuAl.cif | 44 ++++++++++--------- easyDiffractionApp/Logic/Parameters.py | 5 ++- easyDiffractionApp/Logic/Phase.py | 2 +- easyDiffractionApp/Logic/Plotting1d.py | 2 +- examples/PdTof1d/CeCuAl3/samples/CeCuAl.cif | 44 ++++++++++--------- 14 files changed, 64 insertions(+), 58 deletions(-) diff --git a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml index a776eb35..a6e0e645 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml @@ -23,7 +23,7 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: "/data" + query: "/data/item" XmlRole { name: "label"; query: "name/string()" } XmlRole { name: "scale"; query: "scale/value/number()" } diff --git a/easyDiffractionApp/Gui/Components/ExperimentBackground.qml b/easyDiffractionApp/Gui/Components/ExperimentBackground.qml index 002842c6..0bfc9b4e 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentBackground.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentBackground.qml @@ -24,9 +24,8 @@ EaComponents.TableView { XmlRole { name: "y"; query: "y/value/number()" } XmlRole { name: "pointName"; query: "name/string()" } - - XmlRole { name: "xId"; query: "x/key[4]/string()" } - XmlRole { name: "yId"; query: "y/key[4]/string()" } + XmlRole { name: "xId"; query: "x/__class/string()" } + XmlRole { name: "yId"; query: "y/__class/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Components/SampleAdps.qml b/easyDiffractionApp/Gui/Components/SampleAdps.qml index 1e2627a0..d478b588 100644 --- a/easyDiffractionApp/Gui/Components/SampleAdps.qml +++ b/easyDiffractionApp/Gui/Components/SampleAdps.qml @@ -33,7 +33,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/data/data/atoms` + query: `/data/item/atoms` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "adpType"; query: "adp/adp_type/value/string()" } diff --git a/easyDiffractionApp/Gui/Components/SampleAtoms.qml b/easyDiffractionApp/Gui/Components/SampleAtoms.qml index b7c73030..7024abf2 100644 --- a/easyDiffractionApp/Gui/Components/SampleAtoms.qml +++ b/easyDiffractionApp/Gui/Components/SampleAtoms.qml @@ -27,7 +27,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/data/data/atoms` + query: `/data/item/atoms` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "type"; query: "specie/value/string()" } diff --git a/easyDiffractionApp/Gui/Components/SampleCell.qml b/easyDiffractionApp/Gui/Components/SampleCell.qml index 08e301cb..55432d08 100644 --- a/easyDiffractionApp/Gui/Components/SampleCell.qml +++ b/easyDiffractionApp/Gui/Components/SampleCell.qml @@ -22,7 +22,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/data/data/cell` + query: `/data/item/cell` XmlRole { name: "a"; query: "length_a/value/number()" } XmlRole { name: "b"; query: "length_b/value/number()" } diff --git a/easyDiffractionApp/Gui/Components/SampleMsps.qml b/easyDiffractionApp/Gui/Components/SampleMsps.qml index 319579af..8a447e51 100644 --- a/easyDiffractionApp/Gui/Components/SampleMsps.qml +++ b/easyDiffractionApp/Gui/Components/SampleMsps.qml @@ -33,7 +33,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/data/data/atoms` + query: `/data/item/atoms` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "mspType"; query: "msp/msp_type/value/string()" } diff --git a/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml b/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml index 91762459..10a6bd1c 100644 --- a/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml +++ b/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml @@ -21,7 +21,7 @@ EaComponents.TableView { model: XmlListModel { xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: "/data" + query: "/data/item" XmlRole { name: "label"; query: "name/string()" } XmlRole { name: "color"; query: "color/string()" } diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml index a5ee2c25..ff462275 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml @@ -50,8 +50,8 @@ Column { XmlRole { name: "pointName"; query: "name/string()" } - XmlRole { name: "xId"; query: "x/key[4]/string()" } - XmlRole { name: "yId"; query: "y/key[4]/string()" } + XmlRole { name: "xId"; query: "x/__class/string()" } + XmlRole { name: "yId"; query: "y/__class/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml index 228bd0a0..cd11dcc7 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml @@ -50,8 +50,8 @@ Column { XmlRole { name: "pointName"; query: "name/string()" } - XmlRole { name: "xId"; query: "x/key[4]/string()" } - XmlRole { name: "yId"; query: "y/key[4]/string()" } + XmlRole { name: "xId"; query: "x/__class[0]/string()" } + XmlRole { name: "yId"; query: "y/__class[0]/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/samples/CeCuAl.cif b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/samples/CeCuAl.cif index 9050ae47..c5494570 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/samples/CeCuAl.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/samples/CeCuAl.cif @@ -1,24 +1,26 @@ -data_PbSO4 +data_CeCuAl3 -_cell_length_a 8.45 -_cell_length_b 5.39597098 -_cell_length_c 6.95703451 -_cell_angle_alpha 90.0 -_cell_angle_beta 90.0 -_cell_angle_gamma 90.0 -_space_group_name_H-M_alt 'P n m a' +_cell_length_a 4.25678 +_cell_length_b 4.25678 +_cell_length_c 10.63386 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 +_space_group_name_H-M_alt 'I 4 m m' loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_occupancy - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_adp_type - _atom_site_U_iso_or_equiv - Pb Pb 1.0 0.188 0.25 0.166807 Uiso 0.01692 - S S 1.0 0.065 0.25 0.685 Uiso 0.00258 - O1 O 1.0 0.908 0.25 0.595 Uiso 0.02469 - O2 O 1.0 0.19357 0.25 0.54326767 Uiso 0.01803 - O3 O 1.0 0.08148 0.027453 0.80854688 Uiso 0.01655 +_atom_site_label +_atom_site_type_symbol +_atom_site_occupancy +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_adp_type +_atom_site_U_iso_or_equiv +Ce Ce 1.0 0.0 0.0 0.0 Uiso 0.00589 +Cu1 Cu 0.925 0.0 0.0 0.63224 Uiso 0.0083 +Al1 Al 0.075 0.0 0.0 0.63224 Uiso 0.0083 +Cu2 Cu 0.044 0.0 0.0 0.40437 Uiso 0.0097 +Al2 Al 0.956 0.0 0.0 0.40437 Uiso 0.0097 +Al3 Al 0.986 0.0 0.5 0.24981 Uiso 0.00707 + diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 1e7962ef..8149a1f2 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -284,7 +284,7 @@ def _setParametersAsObj(self): def _setParametersAsXml(self): # XMLSerializer doesn't currently handle lists so wrap in a dict - self._parameters_as_xml = XMLSerializer().encode({"item":self._parameters_as_obj}) + self._parameters_as_xml = XMLSerializer().encode({"item":self._parameters_as_obj}, data_only=True, skip=['interface']) def setParametersFilterCriteria(self, new_criteria): if self._parameters_filter_criteria == new_criteria: @@ -295,10 +295,13 @@ def setParametersFilterCriteria(self, new_criteria): # Any parameter #################################################################################################################### def editParameter(self, obj_id: str, new_value: Union[bool, float, str]): # noqa: E501 + print(f"editParameter: {obj_id} {new_value}") + if not obj_id: return obj = self._parameterObj(obj_id) + print(f"editParameter object: {obj}") if obj is None: return diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index 33be2529..99a73bf5 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -134,7 +134,7 @@ def _setPhasesAsObj(self): self.parent.emitParametersChanged() def _setPhasesAsXml(self): - self._phases_as_xml = self.phases.encode(skip=['interface'], encoder=XMLSerializer) + self._phases_as_xml = XMLSerializer().encode({"item":self._phases_as_obj}, skip=['interface']) def _setPhasesAsCif(self): self._phases_as_cif = str(self.phases.cif) diff --git a/easyDiffractionApp/Logic/Plotting1d.py b/easyDiffractionApp/Logic/Plotting1d.py index 4e9601bd..c8b16920 100644 --- a/easyDiffractionApp/Logic/Plotting1d.py +++ b/easyDiffractionApp/Logic/Plotting1d.py @@ -213,7 +213,7 @@ def setBraggData(self, phase_index, xarray, harray, karray, larray): self._setQtChartsBraggDataObj() def setBackgroundData(self, xarray, yarray): - if not xarray.size: + if xarray.size < 2: return interp_func = scipy.interpolate.interp1d(xarray, yarray, fill_value="extrapolate") extrapolated_y = interp_func(self._measured_xarray) diff --git a/examples/PdTof1d/CeCuAl3/samples/CeCuAl.cif b/examples/PdTof1d/CeCuAl3/samples/CeCuAl.cif index 9050ae47..c5494570 100644 --- a/examples/PdTof1d/CeCuAl3/samples/CeCuAl.cif +++ b/examples/PdTof1d/CeCuAl3/samples/CeCuAl.cif @@ -1,24 +1,26 @@ -data_PbSO4 +data_CeCuAl3 -_cell_length_a 8.45 -_cell_length_b 5.39597098 -_cell_length_c 6.95703451 -_cell_angle_alpha 90.0 -_cell_angle_beta 90.0 -_cell_angle_gamma 90.0 -_space_group_name_H-M_alt 'P n m a' +_cell_length_a 4.25678 +_cell_length_b 4.25678 +_cell_length_c 10.63386 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 +_space_group_name_H-M_alt 'I 4 m m' loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_occupancy - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_adp_type - _atom_site_U_iso_or_equiv - Pb Pb 1.0 0.188 0.25 0.166807 Uiso 0.01692 - S S 1.0 0.065 0.25 0.685 Uiso 0.00258 - O1 O 1.0 0.908 0.25 0.595 Uiso 0.02469 - O2 O 1.0 0.19357 0.25 0.54326767 Uiso 0.01803 - O3 O 1.0 0.08148 0.027453 0.80854688 Uiso 0.01655 +_atom_site_label +_atom_site_type_symbol +_atom_site_occupancy +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_adp_type +_atom_site_U_iso_or_equiv +Ce Ce 1.0 0.0 0.0 0.0 Uiso 0.00589 +Cu1 Cu 0.925 0.0 0.0 0.63224 Uiso 0.0083 +Al1 Al 0.075 0.0 0.0 0.63224 Uiso 0.0083 +Cu2 Cu 0.044 0.0 0.0 0.40437 Uiso 0.0097 +Al2 Al 0.956 0.0 0.0 0.40437 Uiso 0.0097 +Al3 Al 0.986 0.0 0.5 0.24981 Uiso 0.00707 + From 6c7ada963ed6eb4b78e0e53bb6bef7dc125b31d5 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 23 Nov 2022 15:07:06 +0100 Subject: [PATCH 06/50] rely on io_serialize in easyApp --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 33768689..222609b7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,7 +31,7 @@ GSASII = '^0.0.1' # easyScience easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'IOTake3' } -easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'master' } +easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'io_serialize' } #[tool.poetry.dev-dependencies] # PyInstaller From 2a4eef158671d5c4f8825e4f4d75090de5ac353e Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 30 Nov 2022 14:51:20 +0100 Subject: [PATCH 07/50] XML structure slightly changed for the id field --- easyDiffractionApp/Gui/Components/ExperimentBackground.qml | 4 ++-- .../Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml | 4 ++-- .../Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/easyDiffractionApp/Gui/Components/ExperimentBackground.qml b/easyDiffractionApp/Gui/Components/ExperimentBackground.qml index 0bfc9b4e..53e6d67a 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentBackground.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentBackground.qml @@ -24,8 +24,8 @@ EaComponents.TableView { XmlRole { name: "y"; query: "y/value/number()" } XmlRole { name: "pointName"; query: "name/string()" } - XmlRole { name: "xId"; query: "x/__class/string()" } - XmlRole { name: "yId"; query: "y/__class/string()" } + XmlRole { name: "xId"; query: "x/__id/string()" } + XmlRole { name: "yId"; query: "y/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml index ff462275..3d14c6a9 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml @@ -50,8 +50,8 @@ Column { XmlRole { name: "pointName"; query: "name/string()" } - XmlRole { name: "xId"; query: "x/__class/string()" } - XmlRole { name: "yId"; query: "y/__class/string()" } + XmlRole { name: "xId"; query: "x/__id/string()" } + XmlRole { name: "yId"; query: "y/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml index cd11dcc7..5a2a0dad 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml @@ -50,8 +50,8 @@ Column { XmlRole { name: "pointName"; query: "name/string()" } - XmlRole { name: "xId"; query: "x/__class[0]/string()" } - XmlRole { name: "yId"; query: "y/__class[0]/string()" } + XmlRole { name: "xId"; query: "x/__id/string()" } + XmlRole { name: "yId"; query: "y/__id/string()" } } // Table rows From 7b6c06c63b7a07140d4a987d9667437249a20605 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 1 Dec 2022 21:56:27 +0100 Subject: [PATCH 08/50] Updates to xml data items after fix in core --- .../Components/ExperimentAssociatedPhases.qml | 2 +- .../Gui/Components/ExperimentPeakProfileG.qml | 6 +++--- .../Gui/Components/ExperimentPeakProfileL.qml | 4 ++-- .../Gui/Components/SampleAdps.qml | 16 +++++++-------- .../Gui/Components/SampleAtoms.qml | 14 ++++++------- .../Gui/Components/SampleCell.qml | 12 +++++------ .../Gui/Components/SampleMsps.qml | 16 +++++++-------- .../SideBarGroups/PeakProfilePdCw1d.qml | 10 +++++----- .../SideBarGroups/PeakProfilePdTof1d.qml | 20 +++++++++---------- 9 files changed, 50 insertions(+), 50 deletions(-) diff --git a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml index a6e0e645..cbfa101f 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml @@ -27,7 +27,7 @@ EaComponents.TableView { XmlRole { name: "label"; query: "name/string()" } XmlRole { name: "scale"; query: "scale/value/number()" } - XmlRole { name: "scaleId"; query: "scale/key[4]/string()" } + XmlRole { name: "scaleId"; query: "scale/__id/string()" } } diff --git a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml index 18adb6fc..5e5bbd05 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileG.qml @@ -26,9 +26,9 @@ EaComponents.TableView { XmlRole { name: "v"; query: "resolution_v/value/number()" } XmlRole { name: "w"; query: "resolution_w/value/number()" } - XmlRole { name: "uId"; query: "resolution_u/key[4]/string()" } - XmlRole { name: "vId"; query: "v_resolution/key[4]/string()" } - XmlRole { name: "wId"; query: "resolution_w/key[4]/string()" } + XmlRole { name: "uId"; query: "resolution_u/__id/string()" } + XmlRole { name: "vId"; query: "v_resolution/__id/string()" } + XmlRole { name: "wId"; query: "resolution_w/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml index ec31f2fe..603baa7a 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentPeakProfileL.qml @@ -24,8 +24,8 @@ EaComponents.TableView { XmlRole { name: "x"; query: "resolution_x/value/number()" } XmlRole { name: "y"; query: "resolution_y/value/number()" } - XmlRole { name: "xId"; query: "resolution_x/key[4]/string()" } - XmlRole { name: "yId"; query: "resolution_y/key[4]/string()" } + XmlRole { name: "xId"; query: "resolution_x/__id/string()" } + XmlRole { name: "yId"; query: "resolution_y/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Components/SampleAdps.qml b/easyDiffractionApp/Gui/Components/SampleAdps.qml index d478b588..421d6fee 100644 --- a/easyDiffractionApp/Gui/Components/SampleAdps.qml +++ b/easyDiffractionApp/Gui/Components/SampleAdps.qml @@ -33,7 +33,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/data/item/atoms` + query: `/data/item/atoms/data` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "adpType"; query: "adp/adp_type/value/string()" } @@ -45,13 +45,13 @@ EaComponents.TableView { XmlRole { name: "adpAni13"; query: "adp_ani_13/number()" } XmlRole { name: "adpAni23"; query: "adp_ani_23/number()" } - XmlRole { name: "adpIsoId"; query: "adp/adp_class/Uiso/key[4]/string()" } - XmlRole { name: "adpAni11Id"; query: "adp_ani_11/key[4]/string()" } - XmlRole { name: "adpAni22Id"; query: "adp_ani_22/key[4]/string()" } - XmlRole { name: "adpAni33Id"; query: "adp_ani_33/key[4]/string()" } - XmlRole { name: "adpAni12Id"; query: "adp_ani_12/key[4]/string()" } - XmlRole { name: "adpAni13Id"; query: "adp_ani_13/key[4]/string()" } - XmlRole { name: "adpAni23Id"; query: "adp_ani_23/key[4]/string()" } + XmlRole { name: "adpIsoId"; query: "adp/adp_class/Uiso/__id/string()" } + XmlRole { name: "adpAni11Id"; query: "adp_ani_11/__id/string()" } + XmlRole { name: "adpAni22Id"; query: "adp_ani_22/__id/string()" } + XmlRole { name: "adpAni33Id"; query: "adp_ani_33/__id/string()" } + XmlRole { name: "adpAni12Id"; query: "adp_ani_12/__id/string()" } + XmlRole { name: "adpAni13Id"; query: "adp_ani_13/__id/string()" } + XmlRole { name: "adpAni23Id"; query: "adp_ani_23/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Components/SampleAtoms.qml b/easyDiffractionApp/Gui/Components/SampleAtoms.qml index 7024abf2..9f85ee0b 100644 --- a/easyDiffractionApp/Gui/Components/SampleAtoms.qml +++ b/easyDiffractionApp/Gui/Components/SampleAtoms.qml @@ -27,7 +27,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/data/item/atoms` + query: `/data/item/atoms/data` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "type"; query: "specie/value/string()" } @@ -36,12 +36,12 @@ EaComponents.TableView { XmlRole { name: "z"; query: "fract_z/value/number()" } XmlRole { name: "occupancy"; query: "occupancy/value/number()" } - XmlRole { name: "labelId"; query: "label/key[4]/string()" } - XmlRole { name: "typeId"; query: "specie/key[4]/string()" } - XmlRole { name: "xId"; query: "fract_x/key[4]/string()" } - XmlRole { name: "yId"; query: "fract_y/key[4]/string()" } - XmlRole { name: "zId"; query: "fract_z/key[4]/string()" } - XmlRole { name: "occupancyId"; query: "occupancy/key[4]/string()" } + XmlRole { name: "labelId"; query: "label/__id/string()" } + XmlRole { name: "typeId"; query: "specie__id/string()" } + XmlRole { name: "xId"; query: "fract_x/__id/string()" } + XmlRole { name: "yId"; query: "fract_y/__id/string()" } + XmlRole { name: "zId"; query: "fract_z/__id/string()" } + XmlRole { name: "occupancyId"; query: "occupancy/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Components/SampleCell.qml b/easyDiffractionApp/Gui/Components/SampleCell.qml index 55432d08..abba110f 100644 --- a/easyDiffractionApp/Gui/Components/SampleCell.qml +++ b/easyDiffractionApp/Gui/Components/SampleCell.qml @@ -38,12 +38,12 @@ EaComponents.TableView { XmlRole { name: "beta_enabled"; query: "angle_beta/enabled/string()"} XmlRole { name: "gamma_enabled"; query: "angle_gamma/enabled/string()"} - // XmlRole { name: "aId"; query: "cell/length_a/key[4]/string()" } - // XmlRole { name: "bId"; query: "cell/length_b/key[4]/string()" } - // XmlRole { name: "cId"; query: "cell/length_c/key[4]/string()" } - // XmlRole { name: "alphaId"; query: "cell/angle_alpha/key[4]/string()" } - // XmlRole { name: "betaId"; query: "cell/angle_beta/key[4]/string()" } - // XmlRole { name: "gammaId"; query: "cell/angle_gamma/key[4]/string()" } + XmlRole { name: "aId"; query: "length_a/__id/string()" } + XmlRole { name: "bId"; query: "length_b/__id/string()" } + XmlRole { name: "cId"; query: "length_c/__id/string()" } + XmlRole { name: "alphaId"; query: "angle_alpha/__id/string()" } + XmlRole { name: "betaId"; query: "angle_beta/__id/string()" } + XmlRole { name: "gammaId"; query: "angle_gamma/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Components/SampleMsps.qml b/easyDiffractionApp/Gui/Components/SampleMsps.qml index 8a447e51..12e8f580 100644 --- a/easyDiffractionApp/Gui/Components/SampleMsps.qml +++ b/easyDiffractionApp/Gui/Components/SampleMsps.qml @@ -33,7 +33,7 @@ EaComponents.TableView { property int phaseIndex: ExGlobals.Constants.proxy.phase.currentPhaseIndex + 1 xml: ExGlobals.Constants.proxy.phase.phasesAsXml - query: `/data/item/atoms` + query: `/data/item/atoms/data` XmlRole { name: "label"; query: "label/value/string()" } XmlRole { name: "mspType"; query: "msp/msp_type/value/string()" } @@ -45,13 +45,13 @@ EaComponents.TableView { XmlRole { name: "mspAni13"; query: "msp/msp_class/chi_13/value/number()" } XmlRole { name: "mspAni23"; query: "msp/msp_class/chi_23/value/number()" } - XmlRole { name: "mspIsoId"; query: "msp/msp_class/chi/key[4]/string()" } - XmlRole { name: "mspAniId11"; query: "msp/msp_class/chi_11/key[4]/string()" } - XmlRole { name: "mspAniId22"; query: "msp/msp_class/chi_22/key[4]/string()" } - XmlRole { name: "mspAniId33"; query: "msp/msp_class/chi_33/key[4]/string()" } - XmlRole { name: "mspAniId12"; query: "msp/msp_class/chi_12/key[4]/string()" } - XmlRole { name: "mspAniId13"; query: "msp/msp_class/chi_13/key[4]/string()" } - XmlRole { name: "mspAniId23"; query: "msp/msp_class/chi_23/key[4]/string()" } + XmlRole { name: "mspIsoId"; query: "msp/msp_class/chi/__id/string()" } + XmlRole { name: "mspAniId11"; query: "msp/msp_class/chi_11/__id/string()" } + XmlRole { name: "mspAniId22"; query: "msp/msp_class/chi_22/__id/string()" } + XmlRole { name: "mspAniId33"; query: "msp/msp_class/chi_33/__id/string()" } + XmlRole { name: "mspAniId12"; query: "msp/msp_class/chi_12/__id/string()" } + XmlRole { name: "mspAniId13"; query: "msp/msp_class/chi_13/__id/string()" } + XmlRole { name: "mspAniId23"; query: "msp/msp_class/chi_23/__id/string()" } } // Table rows diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml index f79bbebe..f626dcad 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml @@ -51,9 +51,9 @@ Column { XmlRole { name: "v"; query: "resolution_v/value/number()" } XmlRole { name: "w"; query: "resolution_w/value/number()" } - XmlRole { name: "uId"; query: "resolution_u/key[4]/string()" } - XmlRole { name: "vId"; query: "resolution_v/key[4]/string()" } - XmlRole { name: "wId"; query: "resolution_w/key[4]/string()" } + XmlRole { name: "uId"; query: "resolution_u/__id/string()" } + XmlRole { name: "vId"; query: "resolution_v/__id/string()" } + XmlRole { name: "wId"; query: "resolution_w/__id/string()" } } delegate: EaComponents.TableViewDelegate { @@ -100,8 +100,8 @@ Column { XmlRole { name: "x"; query: "resolution_x/value/number()" } XmlRole { name: "y"; query: "resolution_y/value/number()" } - XmlRole { name: "xId"; query: "resolution_x/key[4]/string()" } - XmlRole { name: "yId"; query: "resolution_y/key[4]/string()" } + XmlRole { name: "xId"; query: "resolution_x/__id/string()" } + XmlRole { name: "yId"; query: "resolution_y/__id/string()" } } delegate: EaComponents.TableViewDelegate { diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml index 88db7b5a..76713765 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml @@ -55,9 +55,9 @@ Column { XmlRole { name: "sigma1_enabled"; query: "sigma1/enabled/string()" } XmlRole { name: "sigma2_enabled"; query: "sigma2/enabled/string()" } - XmlRole { name: "sigma0Id"; query: "sigma0/key[4]/string()" } - XmlRole { name: "sigma1Id"; query: "sigma1/key[4]/string()" } - XmlRole { name: "sigma2Id"; query: "sigma2/key[4]/string()" } + XmlRole { name: "sigma0Id"; query: "sigma0/__id/string()" } + XmlRole { name: "sigma1Id"; query: "sigma1/__id/string()" } + XmlRole { name: "sigma2Id"; query: "sigma2/__id/string()" } } delegate: EaComponents.TableViewDelegate { @@ -112,9 +112,9 @@ Column { XmlRole { name: "gamma1_enabled"; query: "gamma1/enabled/string()" } XmlRole { name: "gamma2_enabled"; query: "gamma2/enabled/string()" } - XmlRole { name: "gamma0Id"; query: "gamma0/key[4]/string()" } - XmlRole { name: "gamma1Id"; query: "gamma1/key[4]/string()" } - XmlRole { name: "gamma2Id"; query: "gamma2/key[4]/string()" } + XmlRole { name: "gamma0Id"; query: "gamma0/__id/string()" } + XmlRole { name: "gamma1Id"; query: "gamma1/__id/string()" } + XmlRole { name: "gamma2Id"; query: "gamma2/__id/string()" } } delegate: EaComponents.TableViewDelegate { @@ -170,10 +170,10 @@ Column { XmlRole { name: "beta0"; query: "beta0/value/number()" } XmlRole { name: "beta1"; query: "beta1/value/number()" } - XmlRole { name: "alpha0Id"; query: "alpha0/key[4]/string()" } - XmlRole { name: "alpha1Id"; query: "alpha1/key[4]/string()" } - XmlRole { name: "beta0Id"; query: "beta0/key[4]/string()" } - XmlRole { name: "beta1Id"; query: "beta1/key[4]/string()" } + XmlRole { name: "alpha0Id"; query: "alpha0/__id/string()" } + XmlRole { name: "alpha1Id"; query: "alpha1/__id/string()" } + XmlRole { name: "beta0Id"; query: "beta0/__id/string()" } + XmlRole { name: "beta1Id"; query: "beta1/__id/string()" } } delegate: EaComponents.TableViewDelegate { From bfc229bba6cdc277789eb05226158e33f327c67b Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sat, 3 Dec 2022 14:20:47 +0100 Subject: [PATCH 09/50] Repeat dependency on lazy-import. --- pyproject.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/pyproject.toml b/pyproject.toml index 222609b7..004eddf0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -50,6 +50,7 @@ opencv-python = '4.5.1.48' google-trans-new = '^1.1.9' gTTS = '^2.2.2' gemmi = '^0.5.4' +lazy-import = '^0.2' [tool.poetry.scripts] easyDiffraction = 'easyDiffractionApp.main:main' From fb3aa7271db4653a3025f847ea1206aab74e4cae Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sat, 3 Dec 2022 23:16:23 +0100 Subject: [PATCH 10/50] removed dependency on lazy-import --- pyproject.toml | 1 - 1 file changed, 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 004eddf0..222609b7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -50,7 +50,6 @@ opencv-python = '4.5.1.48' google-trans-new = '^1.1.9' gTTS = '^2.2.2' gemmi = '^0.5.4' -lazy-import = '^0.2' [tool.poetry.scripts] easyDiffraction = 'easyDiffractionApp.main:main' From 34bcc17915e478d3c94f542d20199e966d7a70e8 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sun, 4 Dec 2022 10:18:33 +0100 Subject: [PATCH 11/50] disable test installation so the installer is generated for local testing. --- .github/workflows/build.yml | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index fe31a38b..75bcf2c4 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -121,13 +121,13 @@ jobs: - name: Install app run: poetry run python ${{ env.SCRIPTS_PATH }}/InstallApp.py - - name: Run app in testmode, record screen and quit - run: poetry run python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode + #- name: Run app in testmode, record screen and quit + # run: poetry run python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode - - name: Rename test videos - run: > - poetry run python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py - ${{ env.BRANCH_NAME }} + #- name: Rename test videos + # run: > + # poetry run python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py + # ${{ env.BRANCH_NAME }} - name: Sign app installer if: github.event_name == 'push' && env.BRANCH_NAME == 'master' @@ -151,7 +151,8 @@ jobs: allowUpdates: true replacesArtifacts: true token: ${{ secrets.GITHUB_TOKEN }} - artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip,${{ env.DISTRIBUTION_PATH }}/*.mp4" + # artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip,${{ env.DISTRIBUTION_PATH }}/*.mp4" + artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip" tag: ${{ env.BRANCH_NAME }} name: ${{ env.BRANCH_NAME }} bodyFile: "RELEASE.md" From b02356a5b60e1874d406ee2cfbe5f3d7c66e060d Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sun, 4 Dec 2022 12:21:36 +0100 Subject: [PATCH 12/50] Try to lock scipy version --- pyproject.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/pyproject.toml b/pyproject.toml index 222609b7..68b93637 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -50,6 +50,7 @@ opencv-python = '4.5.1.48' google-trans-new = '^1.1.9' gTTS = '^2.2.2' gemmi = '^0.5.4' +scipy = '1.6.1' # to keep in sync with core. Also > 1.6.3 doesn't package with pyinstaller [tool.poetry.scripts] easyDiffraction = 'easyDiffractionApp.main:main' From 241e59c45b27a4ea53c4453075e8033a6b7de3b7 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sun, 4 Dec 2022 14:45:49 +0100 Subject: [PATCH 13/50] Enable test mode run --- .github/workflows/build.yml | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 75bcf2c4..7fdd3338 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -121,13 +121,13 @@ jobs: - name: Install app run: poetry run python ${{ env.SCRIPTS_PATH }}/InstallApp.py - #- name: Run app in testmode, record screen and quit - # run: poetry run python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode + - name: Run app in testmode, record screen and quit + run: poetry run python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode - #- name: Rename test videos - # run: > - # poetry run python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py - # ${{ env.BRANCH_NAME }} + - name: Rename test videos + run: > + poetry run python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py + ${{ env.BRANCH_NAME }} - name: Sign app installer if: github.event_name == 'push' && env.BRANCH_NAME == 'master' @@ -151,8 +151,7 @@ jobs: allowUpdates: true replacesArtifacts: true token: ${{ secrets.GITHUB_TOKEN }} - # artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip,${{ env.DISTRIBUTION_PATH }}/*.mp4" - artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip" + artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip,${{ env.DISTRIBUTION_PATH }}/*.mp4" tag: ${{ env.BRANCH_NAME }} name: ${{ env.BRANCH_NAME }} bodyFile: "RELEASE.md" From e873e1de60133ab6e88d978dc848e8ced1624c3e Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Sun, 4 Dec 2022 16:08:34 +0100 Subject: [PATCH 14/50] fixed typos --- .github/workflows/build.yml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 7fdd3338..fe31a38b 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -122,12 +122,12 @@ jobs: run: poetry run python ${{ env.SCRIPTS_PATH }}/InstallApp.py - name: Run app in testmode, record screen and quit - run: poetry run python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode + run: poetry run python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode - name: Rename test videos - run: > - poetry run python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py - ${{ env.BRANCH_NAME }} + run: > + poetry run python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py + ${{ env.BRANCH_NAME }} - name: Sign app installer if: github.event_name == 'push' && env.BRANCH_NAME == 'master' From af1ba3d7e7221b2c656a34710b69b0645dffe1aa Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 14 Dec 2022 14:02:39 +0100 Subject: [PATCH 15/50] Avoid bg update on no bg defined --- easyDiffractionApp/Logic/Background.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/easyDiffractionApp/Logic/Background.py b/easyDiffractionApp/Logic/Background.py index 190f3d6d..dc580f9f 100644 --- a/easyDiffractionApp/Logic/Background.py +++ b/easyDiffractionApp/Logic/Background.py @@ -43,6 +43,8 @@ def removeAllPoints(self): def onAsObjChanged(self): print(f"***** onAsObjChanged") self._background_as_obj = self._background_obj() + if self._background_as_obj is None: + return self._setAsXml() self.parent.updateBackground(self._background_as_obj) @@ -56,8 +58,6 @@ def _setAsXml(self): self.asXmlChanged.emit() def setDefaultPoints(self): - print("+ setDefaultPoints") - if self._background_as_obj is None: # TODO THIS IS NOT HOW TO DO THINGS!!! self.initializeContainer() From cee86b1694eee5e8017b9972e6fa24c634f50dbc Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 6 Jan 2023 13:36:25 +0100 Subject: [PATCH 16/50] goodness_of_fit is no longer defined on the results object --- easyDiffractionApp/Logic/Fitting.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index 5daae958..87dd698b 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -20,7 +20,7 @@ def _defaultFitResults(): return { "success": None, "nvarys": None, - "GOF": None, + # "GOF": None, "redchi2": None } @@ -142,7 +142,7 @@ def setSuccessFitResults(self, res): self._fit_results = { "success": res.success, "nvarys": res.n_pars, - "GOF": float(res.goodness_of_fit), + # "GOF": float(res.goodness_of_fit), "redchi2": float(res.reduced_chi) } From 9093440b46d40ec91704c29191e81507379f2d77 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 11 Jan 2023 14:39:06 +0100 Subject: [PATCH 17/50] Delayed reporting - added button to generate html/charts on the report tab (#234) * Delayed reporting - added button to generate html/charts. * try without pyobjc * try with version >=9.0 * test >8.5 * is this a python 3.8 issue? * update the workflow for 3.9 * temporarily skip the gui test * python 3.8 with pyobjc=3.7 * go back to 7.0.1 with universal2 binaries * try building pyobjc locally * explicit version for pyobjc * Use macos only and bump the versions * switch on all platforms * enable tutorials, clean up * back to the original code for PR merge --- .../Gui/Pages/Summary/MainContentReport.qml | 30 +++++++++++++++---- .../Gui/Pages/Summary/SideBarBasic.qml | 23 ++++++++++++-- easyDiffractionApp/Logic/Proxies/Project.py | 8 +++++ 3 files changed, 53 insertions(+), 8 deletions(-) diff --git a/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml b/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml index eedc9e4d..4311e3df 100644 --- a/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml +++ b/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml @@ -83,9 +83,18 @@ Item { saveConfirmationDialog.open() } + // handlers for clicking the "Create Report" button in the side bar + signal reportRequested() + onReportRequested: { + ExGlobals.Constants.proxy.project.setReport(html) + webView.loadHtml(html) + } + Component.onCompleted: { ExGlobals.Variables.reportWebView = this + // Notify the python proxies ExGlobals.Constants.proxy.project.htmlExportingFinished.connect(htmlExportingFinished) + ExGlobals.Constants.proxy.project.reportRequested.connect(reportRequested) } } @@ -135,14 +144,23 @@ Item { } } - //} - onHtmlChanged: { - //print(html) - ExGlobals.Constants.proxy.project.setReport(html) - webView.loadHtml(html) + // when the state changes, the html display is reset + const list = [ + '', + '\n', + '\n', + head+'\n', + '\n', + '\n', + '\n', + '' + ] + const empty_html = list.join('\n') + ExGlobals.Constants.proxy.project.setReport(empty_html) + webView.loadHtml(empty_html) } - + ///////////// // HTML parts ///////////// diff --git a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml index 8f654edd..6a4cd5db 100644 --- a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml @@ -18,10 +18,29 @@ import Gui.Pages.Summary 1.0 as ExSummaryPage EaComponents.SideBarColumn { + EaElements.GroupBox { + title: qsTr("Create report") + enabled: !ExGlobals.Constants.proxy.project.readOnly + collapsible: false + last: true + + // Create button + EaElements.SideBarButton { + wide: true + fontIcon: "flask" + text: qsTr("Create") + + onClicked: { + ExGlobals.Constants.proxy.project.requestReport() + } + + Component.onCompleted: ExGlobals.Variables.exportReportButton = this + } + } + EaElements.GroupBox { title: qsTr("Export report") - enabled: ExGlobals.Constants.proxy.project.projectCreated && - !ExGlobals.Constants.proxy.project.readOnly + enabled: !ExGlobals.Constants.proxy.project.readOnly collapsible: false last: true diff --git a/easyDiffractionApp/Logic/Proxies/Project.py b/easyDiffractionApp/Logic/Proxies/Project.py index fb9d25c7..3a187b03 100644 --- a/easyDiffractionApp/Logic/Proxies/Project.py +++ b/easyDiffractionApp/Logic/Proxies/Project.py @@ -12,6 +12,7 @@ class ProjectProxy(QObject): stateChanged = Signal(bool) htmlExportingFinished = Signal(bool, str) statusInfoChanged = Signal() + reportRequested = Signal() def __init__(self, parent=None, logic=None): # , interface=None): super().__init__(parent) @@ -131,6 +132,13 @@ def saveReport(self, filepath): success = self.logic.saveReport(filepath) self.htmlExportingFinished.emit(success, filepath) + @Slot() + def requestReport(self): + """ + Request a report generation + """ + self.reportRequested.emit() + # status @Property('QVariant', notify=statusInfoChanged) def statusModelAsObj(self): From 66fe835ed5911f569f07b83028142e6e36051832 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 12 Jan 2023 12:56:41 +0100 Subject: [PATCH 18/50] add no-binary pyobjc installation --- .github/workflows/build.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index fe31a38b..b31baf6c 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -55,6 +55,12 @@ jobs: python -m pip install toml python utils.py --update + - name: Compile and install pyobjc on macos-11 + if: runner.os == 'macOS' + run: | + python -m pip install pyobjc-core --no-binary :all: + python -m pip install pyobjc-framework-Cocoa --no-binary :all: + # https://docs.github.com/en/actions/reference/environment-variables - name: Declare env variables on push and pull_request shell: bash From aa1ef16356c9c53e32a7cbcfbe15302a5a372688 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 12 Jan 2023 15:04:08 +0100 Subject: [PATCH 19/50] Go back to 7.0.1? --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 68b93637..d74949a2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,8 +24,8 @@ secondary = true [tool.poetry.dependencies] python = '^3.8, <3.9' darkdetect = '^0.3.1' -pyobjc-core = { version = '^7.1', platform = 'darwin' } -pyobjc-framework-cocoa = { version = '^7.1', platform = 'darwin' } +pyobjc-core = { version = '7.0.1', platform = 'darwin' } +pyobjc-framework-cocoa = { version = '7.0.1', platform = 'darwin' } CFML = '^0.0.1' GSASII = '^0.0.1' From 5b26431e75015d9a8b2389ac206574708bbc785f Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 17 Jan 2023 14:19:15 +0100 Subject: [PATCH 20/50] very initial version. Here be dragons --- easyDiffractionApp/Logic/Fitting.py | 11 +- easyDiffractionApp/Logic/Parameters.py | 22 ++-- easyDiffractionApp/Logic/Phase.py | 7 +- easyDiffractionApp/Logic/Sample.py | 139 ++++++++++++------------- 4 files changed, 90 insertions(+), 89 deletions(-) diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index 87dd698b..b3d708fb 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -43,7 +43,8 @@ def __init__(self, parent=None, interface=None): self.parent = parent self.interface = interface - self.fitter = CoreFitter(self.parent.sample(), self.interface.fit_func) + # self.fitter = CoreFitter(self.parent.sample(), self.interface.fit_func) + self.fitter = CoreFitter(self.parent.sample(), self.parent.sample().create_simulation) # Multithreading # self._fitter_thread = None @@ -248,21 +249,21 @@ def fittingNamesDict(self): #################################################################################################################### def calculatorNames(self): - interfaces = self.interface.interface_compatability(self.parent.sample().exp_type_str) + interfaces = self.interface.interface_compatability("Npowder1DCWunp") ## (self.parent.sample().exp_type_str) return interfaces def currentCalculatorIndex(self): - interfaces = self.interface.interface_compatability(self.parent.sample().exp_type_str) + interfaces = self.interface.interface_compatability("Npowder1DCWunp") #(self.parent.sample().exp_type_str) return interfaces.index(self.interface.current_interface_name) def setCurrentCalculatorIndex(self, new_index: int): if self.currentCalculatorIndex == new_index: return - interfaces = self.interface.interface_compatability(self.parent.sample().exp_type_str) + interfaces = self.interface.interface_compatability("Npowder1DCWunp") # (self.parent.sample().exp_type_str) new_name = interfaces[new_index] self.interface.switch(new_name) # recreate the fitter object with the new interface - self.fitter = CoreFitter(self.parent.sample(), self.interface.fit_func) + self.fitter = CoreFitter(self.parent.sample(), self.parent.sample().create_simulation) self.parent.sample().update_bindings() print("***** _onCurrentCalculatorChanged") diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 8149a1f2..fd3ad8cf 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -384,21 +384,25 @@ def _updateCalculatedData(self): if self.parent.isSpinPolarized(): fn = self.parent.fnAggregate() kwargs["pol_fn"] = fn - # save some kwargs on the interface object for use in the calculator - # self._interface._InterfaceFactoryTemplate__interface_obj.saved_kwargs = local_kwargs - sim.y = self._interface.fit_func(sim.x, **kwargs) + # sim.y = self._interface.fit_func(sim.x, **kwargs) + sim.y = self.parent.l_sample._sample.create_simulation(sim.x, **kwargs) + + print("SIM.Y shape: ", sim.y.shape) + print("SIM.X shape: ", sim.x.shape) + if self.parent.isSpinPolarized(): self.parent.setSpinComponent() else: self.plotCalculatedDataSignal.emit((sim.x, sim.y)) - for phase_index, phase_name in enumerate([str(phase._borg.map.convert_id(phase).int) for phase in self.parent.phases()]): - hkl = self._interface.get_hkl(x_array=sim.x, phase_name=phase_name, encoded_name=True) - if 'ttheta' in hkl.keys(): - self.plotBraggDataSignal.emit((phase_index, hkl['ttheta'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 - if 'time' in hkl.keys(): - self.plotBraggDataSignal.emit((phase_index, hkl['time'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 + # temporarily disable + # for phase_index, phase_name in enumerate([str(phase._borg.map.convert_id(phase).int) for phase in self.parent.phases()]): + # hkl = self._interface.get_hkl(x_array=sim.x, phase_name=phase_name, encoded_name=True) + # if 'ttheta' in hkl.keys(): + # self.plotBraggDataSignal.emit((phase_index, hkl['ttheta'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 + # if 'time' in hkl.keys(): + # self.plotBraggDataSignal.emit((phase_index, hkl['time'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 def defaultSimulationParams(exp_type='powder1DCW', jsonify=True): if 'powder1DCW' in exp_type: diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index 99a73bf5..be183329 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -38,6 +38,7 @@ def __init__(self, parent=None, interface=None): self._phases_as_cif = "" self._current_phase_index = 0 self.has_msp = False + # self.addDefaultPhase() #################################################################################################################### #################################################################################################################### @@ -78,14 +79,14 @@ def addDefaultPhase(self): self.phases.append(default_phase) borg.stack.enabled = True - @staticmethod - def _defaultPhase(): + # @staticmethod + def _defaultPhase(self): space_group = SpaceGroup('F d -3:2') # cell = Lattice.from_pars(5.0, 3.0, 4.0, 90, 90, 90) cell = Lattice(5.0, 3.0, 4.0, 90, 90, 90) adp = AtomicDisplacement("Uiso") atom = Site(label='O', specie='O', fract_x=0.0, fract_y=0.0, fract_z=0.0, adp=adp) - phase = Phase('Test', spacegroup=space_group, cell=cell) + phase = Phase('Test', spacegroup=space_group, cell=cell, interface=self._interface) phase.add_atom(atom) return phase diff --git a/easyDiffractionApp/Logic/Sample.py b/easyDiffractionApp/Logic/Sample.py index a735d358..632c2b52 100644 --- a/easyDiffractionApp/Logic/Sample.py +++ b/easyDiffractionApp/Logic/Sample.py @@ -4,11 +4,15 @@ from PySide2.QtCore import Signal, QObject -from easyDiffractionLib.sample import Sample -from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters -from easyDiffractionLib.Profiles.P1D import Instrument1DTOFParameters -from easyDiffractionLib.Profiles.P1D import Instrument1DCWPolParameters -from easyDiffractionLib.Profiles.P1D import Powder1DParameters, PolPowder1DParameters +# from easyDiffractionLib.sample import Sample +# from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters +# from easyDiffractionLib.Profiles.P1D import Instrument1DTOFParameters +# from easyDiffractionLib.Profiles.P1D import Instrument1DCWPolParameters +# from easyDiffractionLib.Profiles.P1D import Powder1DParameters, PolPowder1DParameters + +from easyCore.Datasets.xarray import xr +from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters, Instrument1DTOFParameters, Instrument1DCWPolParameters +from easyDiffractionLib.Jobs import Powder1DCW, Powder1DTOF, PolPowder1DCW class SampleLogic(QObject): @@ -19,74 +23,65 @@ class SampleLogic(QObject): def __init__(self, parent=None, interface=None): super().__init__(parent) self.parent = parent + self._phases = parent.l_phase + self._data_storage = xr.Dataset() self._interface = interface - self._sample = self._defaultCWSample() - - #################################################################################################################### - #################################################################################################################### - # SAMPLE - #################################################################################################################### - #################################################################################################################### - - def _defaultParameters(self, sample): - # return Instrument1DCWParameters.default() - sample.pattern.zero_shift = 0.0 - sample.pattern.scale = 100.0 - sample.parameters.wavelength = 1.912 - sample.parameters.resolution_u = 0.1447 - sample.parameters.resolution_v = -0.4252 - sample.parameters.resolution_w = 0.3864 - sample.parameters.resolution_x = 0.0 - sample.parameters.resolution_y = 0.0 # 0.0961 - sample.parameters.reflex_asymmetry_p1 = 0.0 - sample.parameters.reflex_asymmetry_p2 = 0.0 - sample.parameters.reflex_asymmetry_p3 = 0.0 - sample.parameters.reflex_asymmetry_p4 = 0.0 - return sample + self._sample = self._defaultCWJob() - def _defaultCWSample(self): - sample = Sample( - phases=self.parent.phases(), - parameters=Instrument1DCWParameters(), - pattern=Powder1DParameters(), - interface=self._interface) - self._defaultParameters(sample) - return sample + def _defaultCWJob(self): + job = Powder1DCW('default_job_9999', self._data_storage, phases=self._phases.phases, interface=self._interface) + job.pattern.zero_shift = 0.9999 + job.pattern.scale = 9999.0 + job.parameters.wavelength = 1.912 + job.parameters.resolution_u = 0.1447 + job.parameters.resolution_v = -0.4252 + job.parameters.resolution_w = 0.3864 + job.parameters.resolution_x = 0.0 + job.parameters.resolution_y = 0.0 # 0.0961 + job.parameters.reflex_asymmetry_p1 = 0.0 + job.parameters.reflex_asymmetry_p2 = 0.0 + job.parameters.reflex_asymmetry_p3 = 0.0 + job.parameters.reflex_asymmetry_p4 = 0.0 + return job - def _defaultCWPolSample(self): - # sample = super()._defaultCWSample() - sample = Sample( - phases=self.parent.phases(), - parameters=Instrument1DCWPolParameters(), - pattern=PolPowder1DParameters(), - interface=self._interface) - self._defaultParameters(sample) - sample.pattern.beam.polarization = 0.0 - sample.pattern.beam.efficiency = 100.0 - return sample + def _defaultCWPolJob(self): + job = PolPowder1DCW('default_job_8888', self._data_storage, phases=self._phases.phases, interface=self._interface) + # unpolarized parameters + job.pattern.zero_shift = 0.8888 + job.pattern.scale = 8888.0 + job.parameters.wavelength = 1.912 + job.parameters.resolution_u = 0.1447 + job.parameters.resolution_v = -0.4252 + job.parameters.resolution_w = 0.3864 + job.parameters.resolution_x = 0.0 + job.parameters.resolution_y = 0.0 # 0.0961 + job.parameters.reflex_asymmetry_p1 = 0.0 + job.parameters.reflex_asymmetry_p2 = 0.0 + job.parameters.reflex_asymmetry_p3 = 0.0 + job.parameters.reflex_asymmetry_p4 = 0.0 + # polarized parameters + job.pattern.beam.polarization = 0.0 + job.pattern.beam.efficiency = 100.0 + return job - def _defaultTOFSample(self): - sample = Sample( - phases=self.parent.phases(), - parameters=Instrument1DTOFParameters(), - pattern=Powder1DParameters(), - interface=self._interface) - sample.pattern.zero_shift = 0.0 - sample.pattern.scale = 100.0 - sample.parameters.dtt1 = 6167.24700 - sample.parameters.dtt2 = -2.28000 - sample.parameters.ttheta_bank = 145.00 - sample.parameters.resolution_sigma0 = 0 - sample.parameters.resolution_sigma1 = 0 - sample.parameters.resolution_sigma2 = 0 - sample.parameters.resolution_gamma0 = 0 - sample.parameters.resolution_gamma1 = 0 - sample.parameters.resolution_gamma2 = 0 - sample.parameters.resolution_alpha0 = 0 - sample.parameters.resolution_alpha1 = 0 - sample.parameters.resolution_beta0 = 0 - sample.parameters.resolution_beta1 = 0 - return sample + def _defaultTOFJob(self): + job = Powder1DTOF('default_job_7777', self._data_storage, phases=self._phases.phases, interface=self._interface) + job.pattern.zero_shift = 0.7777 + job.pattern.scale = 7777.0 + job.parameters.dtt1 = 6167.24700 + job.parameters.dtt2 = -2.28000 + job.parameters.ttheta_bank = 145.00 + job.parameters.resolution_sigma0 = 0 + job.parameters.resolution_sigma1 = 0 + job.parameters.resolution_sigma2 = 0 + job.parameters.resolution_gamma0 = 0 + job.parameters.resolution_gamma1 = 0 + job.parameters.resolution_gamma2 = 0 + job.parameters.resolution_alpha0 = 0 + job.parameters.resolution_alpha1 = 0 + job.parameters.resolution_beta0 = 0 + job.parameters.resolution_beta1 = 0 + return job @property def experimentType(self): @@ -104,13 +99,13 @@ def experimentType(self): @experimentType.setter def experimentType(self, new_exp_type: str): if new_exp_type == 'powder1DCWpol': - self._sample = self._defaultCWPolSample() + self._sample = self._defaultCWPolJob() elif new_exp_type == 'powder1DCWunp' or new_exp_type == 'powder1DCW': - self._sample = self._defaultCWSample() + self._sample = self._defaultCWJob() if new_exp_type == 'powder1DCW': new_exp_type = 'powder1DCWunp' elif new_exp_type == 'powder1DTOFunp' or new_exp_type == 'powder1DTOF': - self._sample = self._defaultTOFSample() + self._sample = self._defaultTOFJob() if new_exp_type == 'powder1DTOF': new_exp_type = 'powder1DTOFunp' else: From e9f23d7d4a0f44386fe8b07ff5bfd87064e46705 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 18 Jan 2023 14:28:38 +0100 Subject: [PATCH 21/50] yarray is an xarray -> convert for plotting. use proper EDL branch --- easyDiffractionApp/Logic/Fitting.py | 9 ++++++--- easyDiffractionApp/Logic/Phase.py | 2 +- easyDiffractionApp/Logic/Plotting1d.py | 5 ++++- easyDiffractionApp/Logic/Sample.py | 6 ------ pyproject.toml | 2 +- 5 files changed, 12 insertions(+), 12 deletions(-) diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index b3d708fb..060621ec 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -261,11 +261,14 @@ def setCurrentCalculatorIndex(self, new_index: int): return interfaces = self.interface.interface_compatability("Npowder1DCWunp") # (self.parent.sample().exp_type_str) new_name = interfaces[new_index] - self.interface.switch(new_name) - # recreate the fitter object with the new interface + + # self.fitter = CoreFitter(self.parent.sample(), self.parent.sample().create_simulation) + + self.interface.switch(new_name, fitter=self.fitter) + + # recreate the fitter with the new interface self.fitter = CoreFitter(self.parent.sample(), self.parent.sample().create_simulation) - self.parent.sample().update_bindings() print("***** _onCurrentCalculatorChanged") data = self.parent.pdata().simulations[0] data.name = f'{self.interface.current_interface_name} engine' diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index be183329..c6d2b26c 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -85,7 +85,7 @@ def _defaultPhase(self): # cell = Lattice.from_pars(5.0, 3.0, 4.0, 90, 90, 90) cell = Lattice(5.0, 3.0, 4.0, 90, 90, 90) adp = AtomicDisplacement("Uiso") - atom = Site(label='O', specie='O', fract_x=0.0, fract_y=0.0, fract_z=0.0, adp=adp) + atom = Site(label='O', specie='O', fract_x=0.0, fract_y=0.0, fract_z=0.0, adp=adp, interface=self._interface) phase = Phase('Test', spacegroup=space_group, cell=cell, interface=self._interface) phase.add_atom(atom) return phase diff --git a/easyDiffractionApp/Logic/Plotting1d.py b/easyDiffractionApp/Logic/Plotting1d.py index c8b16920..118714fc 100644 --- a/easyDiffractionApp/Logic/Plotting1d.py +++ b/easyDiffractionApp/Logic/Plotting1d.py @@ -274,6 +274,8 @@ def _setMeasuredDataArrays(self, xarray, yarray, syarray=None): def _setCalculatedDataArrays(self, xarray, yarray): self._calculated_xarray = xarray + if type(yarray)!=np.ndarray: + yarray = np.array(yarray) self._calculated_yarray = yarray def _setDifferenceDataArrays(self): @@ -309,7 +311,8 @@ def _setBokehPhasesDataObj(self): # skip this step with try-except block until instrumental parameters are defined/loaded try: if not self.parent.isSpinPolarized(): - yarray = self._interface.get_calculated_y_for_phase(phase_index) + # yarray = self._interface.get_calculated_y_for_phase(phase_index) + yarray = self._interface().calculator.get_calculated_y_for_phase(phase_index) is_diff = False else: phases_y = list(self._interface.get_component('phases').values())[phase_index] diff --git a/easyDiffractionApp/Logic/Sample.py b/easyDiffractionApp/Logic/Sample.py index 632c2b52..4720b998 100644 --- a/easyDiffractionApp/Logic/Sample.py +++ b/easyDiffractionApp/Logic/Sample.py @@ -4,12 +4,6 @@ from PySide2.QtCore import Signal, QObject -# from easyDiffractionLib.sample import Sample -# from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters -# from easyDiffractionLib.Profiles.P1D import Instrument1DTOFParameters -# from easyDiffractionLib.Profiles.P1D import Instrument1DCWPolParameters -# from easyDiffractionLib.Profiles.P1D import Powder1DParameters, PolPowder1DParameters - from easyCore.Datasets.xarray import xr from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters, Instrument1DTOFParameters, Instrument1DCWPolParameters from easyDiffractionLib.Jobs import Powder1DCW, Powder1DTOF, PolPowder1DCW diff --git a/pyproject.toml b/pyproject.toml index d74949a2..e76759ea 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,7 +30,7 @@ CFML = '^0.0.1' GSASII = '^0.0.1' # easyScience -easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'IOTake3' } +easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'job_based' } easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'io_serialize' } #[tool.poetry.dev-dependencies] From 1092121dbbb9a7370dfb2bcb131abb0c79af9972 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 23 Jan 2023 15:38:12 +0100 Subject: [PATCH 22/50] fixes for serialization of the job object --- easyDiffractionApp/Logic/LogicController.py | 2 +- easyDiffractionApp/Logic/Project.py | 3 ++- easyDiffractionApp/Logic/Sample.py | 5 +++-- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/easyDiffractionApp/Logic/LogicController.py b/easyDiffractionApp/Logic/LogicController.py index 29471a15..7799ba18 100644 --- a/easyDiffractionApp/Logic/LogicController.py +++ b/easyDiffractionApp/Logic/LogicController.py @@ -200,7 +200,7 @@ def experimentName(self): return self.l_experiment.experimentDataAsObj()[0]["name"] def getSampleAsDict(self): - return self.l_sample._sample.as_dict(skip=['interface', 'calculator']) + return self.l_sample._sample.as_dict(skip=['interface', 'calculator', 'datastore']) def setPhaseScale(self, phase_label, phase_scale): self.l_phase.phases[phase_label].scale = phase_scale diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index 7ae4a569..b000ee49 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -10,7 +10,7 @@ from PySide2.QtCore import Signal, QObject -from easyCore import np, borg +from easyCore.Datasets.xarray import np from easyCore.Utils.io.xml import XMLSerializer from easyDiffractionLib.sample import Sample from easyApp.Logic.Utils.Utils import generalizePath @@ -236,6 +236,7 @@ def saveProject(self): descr['minimizer'] = self.parent.fittingNamesDict() content_json = json.dumps(descr, indent=4, default=self.default) + path = generalizePath(project_save_filepath) createFile(path, content_json) self.stateHasChanged(False) diff --git a/easyDiffractionApp/Logic/Sample.py b/easyDiffractionApp/Logic/Sample.py index 4720b998..c4f1831d 100644 --- a/easyDiffractionApp/Logic/Sample.py +++ b/easyDiffractionApp/Logic/Sample.py @@ -24,6 +24,7 @@ def __init__(self, parent=None, interface=None): def _defaultCWJob(self): job = Powder1DCW('default_job_9999', self._data_storage, phases=self._phases.phases, interface=self._interface) + job = Powder1DCW('default_job_9999', phases=self._phases.phases, interface=self._interface) job.pattern.zero_shift = 0.9999 job.pattern.scale = 9999.0 job.parameters.wavelength = 1.912 @@ -39,7 +40,7 @@ def _defaultCWJob(self): return job def _defaultCWPolJob(self): - job = PolPowder1DCW('default_job_8888', self._data_storage, phases=self._phases.phases, interface=self._interface) + job = PolPowder1DCW('default_job_8888', phases=self._phases.phases, interface=self._interface) # unpolarized parameters job.pattern.zero_shift = 0.8888 job.pattern.scale = 8888.0 @@ -59,7 +60,7 @@ def _defaultCWPolJob(self): return job def _defaultTOFJob(self): - job = Powder1DTOF('default_job_7777', self._data_storage, phases=self._phases.phases, interface=self._interface) + job = Powder1DTOF('default_job_7777', phases=self._phases.phases, interface=self._interface) job.pattern.zero_shift = 0.7777 job.pattern.scale = 7777.0 job.parameters.dtt1 = 6167.24700 From 61dad1def85a3735285b9d3b81cc98dc8606db23 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 27 Jan 2023 14:56:24 +0100 Subject: [PATCH 23/50] Fix for undo/redo Fix multiple calculations on project load --- easyDiffractionApp/Logic/Background.py | 10 +++++++++- easyDiffractionApp/Logic/Fitting.py | 4 +--- easyDiffractionApp/Logic/LogicController.py | 11 +++++++---- easyDiffractionApp/Logic/Parameters.py | 18 ++++++------------ 4 files changed, 23 insertions(+), 20 deletions(-) diff --git a/easyDiffractionApp/Logic/Background.py b/easyDiffractionApp/Logic/Background.py index dc580f9f..8c6ab353 100644 --- a/easyDiffractionApp/Logic/Background.py +++ b/easyDiffractionApp/Logic/Background.py @@ -2,7 +2,7 @@ # SPDX-License-Identifier: BSD-3-Clause # © 2021-2022 Contributors to the easyDiffraction project -from easyCore import np +from easyCore import np, borg from easyCore.Utils.io.xml import XMLSerializer from PySide2.QtCore import QObject, Signal @@ -40,13 +40,21 @@ def removeAllPoints(self): self._background_as_obj = self._background_obj() self._setAsXml() + def backgroundLoaded(self): + self._background_as_obj = self._background_obj() + if self._background_as_obj is None: + return + self._setAsXml() + def onAsObjChanged(self): print(f"***** onAsObjChanged") self._background_as_obj = self._background_obj() if self._background_as_obj is None: return self._setAsXml() + borg.stack.enabled = False self.parent.updateBackground(self._background_as_obj) + borg.stack.enabled = True def _setAsXml(self): if self._background_as_obj is None: diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index 060621ec..7fd079cc 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -259,11 +259,9 @@ def currentCalculatorIndex(self): def setCurrentCalculatorIndex(self, new_index: int): if self.currentCalculatorIndex == new_index: return - interfaces = self.interface.interface_compatability("Npowder1DCWunp") # (self.parent.sample().exp_type_str) + interfaces = self.interface.interface_compatability("Npowder1DCWunp") new_name = interfaces[new_index] - # self.fitter = CoreFitter(self.parent.sample(), self.parent.sample().create_simulation) - self.interface.switch(new_name, fitter=self.fitter) # recreate the fitter with the new interface diff --git a/easyDiffractionApp/Logic/LogicController.py b/easyDiffractionApp/Logic/LogicController.py index 7799ba18..a3b6adeb 100644 --- a/easyDiffractionApp/Logic/LogicController.py +++ b/easyDiffractionApp/Logic/LogicController.py @@ -120,7 +120,8 @@ def assignPhaseIndex(self): self.sample().output_index = self.l_phase._current_phase_index def resetState(self): - self.l_fitting.setCurrentCalculatorIndex(0) + # TO FIX: after modifying the interface string + # self.l_fitting.setCurrentCalculatorIndex(0) if self.l_phase.samplesPresent(): self.l_phase.removeAllPhases() self.l_plotting1d.clearBackendState() @@ -169,9 +170,12 @@ def updateBackground(self, background): self.l_parameters._updateCalculatedData() def updateBackgroundOnLoad(self): - self.l_background.onAsObjChanged() + # self.l_background.onAsObjChanged() + self.l_background.backgroundLoaded() if self.l_experiment.spin_polarized: self.l_experiment.setSpinComponent() + self.l_parameters.parametersChanged.emit() + self.l_sample._sample.set_background(self.l_background._background_as_obj) def setExperimentLoaded(self, loaded=True): self.l_experiment.experimentLoaded(loaded) @@ -302,11 +306,10 @@ def notifyProjectChanged(self): self.l_project.projectInfoChanged.emit() def onParametersChanged(self): - self.l_parameters._updateCalculatedData() self.l_phase.structureParametersChanged.emit() self.l_experiment._onPatternParametersChanged() self.l_parameters.instrumentParametersChanged.emit() - self.l_background.onAsObjChanged() + self.l_background.onAsObjChanged() # this invokes _updateCalculatedData() self.l_stack.undoRedoChanged.emit() def recorder(self): diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index fd3ad8cf..4912b174 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -295,13 +295,11 @@ def setParametersFilterCriteria(self, new_criteria): # Any parameter #################################################################################################################### def editParameter(self, obj_id: str, new_value: Union[bool, float, str]): # noqa: E501 - print(f"editParameter: {obj_id} {new_value}") if not obj_id: return obj = self._parameterObj(obj_id) - print(f"editParameter object: {obj}") if obj is None: return @@ -319,15 +317,18 @@ def editParameter(self, obj_id: str, new_value: Union[bool, float, str]): # noq return if isinstance(new_value, str): new_value = new_value.capitalize() - borg.stack.beginMacro(f"'{obj.display_name}' value changed from {obj.raw_value} to {new_value}") + + if not borg.stack._macro_running: + borg.stack.beginMacro(f"'{obj.display_name}' value changed from {obj.raw_value} to {new_value}") + obj.value = new_value obj.error = 0. borg.stack.endMacro() + self.parametersValuesChanged.emit() - self._updateCalculatedData() + # self._updateCalculatedData() # called in updateBackground() triggered by parametersValuesChanged self.parametersChanged.emit() - def _parameterObj(self, obj_id: str): if not obj_id: return @@ -369,7 +370,6 @@ def _updateCalculatedData(self): return self.parent.assignPhaseIndex() - # THIS IS WHERE WE WOULD LOOK UP CURRENT EXP INDEX sim = self._data.simulations[0] @@ -379,23 +379,17 @@ def _updateCalculatedData(self): elif self.parent.experimentSkipped(): sim.x = self.sim_x() - kwargs = {} if self.parent.isSpinPolarized(): fn = self.parent.fnAggregate() kwargs["pol_fn"] = fn - # sim.y = self._interface.fit_func(sim.x, **kwargs) sim.y = self.parent.l_sample._sample.create_simulation(sim.x, **kwargs) - print("SIM.Y shape: ", sim.y.shape) - print("SIM.X shape: ", sim.x.shape) - if self.parent.isSpinPolarized(): self.parent.setSpinComponent() else: self.plotCalculatedDataSignal.emit((sim.x, sim.y)) - # temporarily disable # for phase_index, phase_name in enumerate([str(phase._borg.map.convert_id(phase).int) for phase in self.parent.phases()]): # hkl = self._interface.get_hkl(x_array=sim.x, phase_name=phase_name, encoded_name=True) From 5071138b2c2d7aeaeeadbfa8f84fa9fee50f9f14 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 30 Jan 2023 15:03:14 +0100 Subject: [PATCH 24/50] added fixes for polarized, ToF and multiphase --- easyDiffractionApp/Logic/Experiment.py | 3 ++- easyDiffractionApp/Logic/Fitting.py | 33 +++++++++++++++++++++++++- easyDiffractionApp/Logic/Parameters.py | 12 +++++----- easyDiffractionApp/Logic/Sample.py | 1 - 4 files changed, 40 insertions(+), 9 deletions(-) diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index cf5cd124..cc740af4 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -61,11 +61,12 @@ def _loadExperimentCif(self, file_url): # Get experiment type # Set default experiment type: powder1DCWunp - self.parent.setExperimentType('powder1DCWunp') # Check if powder1DCWpol value = block.find_value("_diffrn_radiation_polarization") if value is not None: self.parent.setExperimentType('powder1DCWpol') + else: + self.parent.setExperimentType('powder1DCWunp') # Check if powder1DTOFunp # ... # Check if powder1DTOFpol diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index 7fd079cc..8f1cab6c 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -5,6 +5,7 @@ from PySide2.QtCore import Signal, QObject, QThread import numpy as np +from typing import Callable, List from threading import Thread @@ -102,7 +103,7 @@ def fit_polar(self): refinement = self.parent.refinementMethods() targets = [component for component in refinement if refinement[component]] try: - x_, y_, fit_func = self.interface().generate_pol_fit_func(x, exp_data.y, exp_data.yb, targets) + x_, y_, fit_func = self.generate_pol_fit_func(x, exp_data.y, exp_data.yb, targets) except Exception as ex: raise NotImplementedError('This is not implemented for this calculator yet') weights = 1/exp_data.e @@ -129,6 +130,36 @@ def fit_polar(self): return self.finished.emit(res) + def generate_pol_fit_func( + self, + x_array: np.ndarray, + spin_up: np.ndarray, + spin_down: np.ndarray, + components: List[Callable], + ) -> Callable: + num_components = len(components) + dummy_x = np.repeat(x_array[..., np.newaxis], num_components, axis=x_array.ndim) + calculated_y = np.array( + [fun(spin_up, spin_down) for fun in components] + ).swapaxes(0, x_array.ndim) + + def pol_fit_fuction(dummy_x: np.ndarray, **kwargs) -> np.ndarray: + results, results_dict = self.interface().full_callback( + x_array, pol_fn=components[0], **kwargs + ) + phases = list(results_dict["phases"].keys())[0] + up, down = ( + results_dict["phases"][phases]["components"]["up"], + results_dict["phases"][phases]["components"]["down"], + ) + bg = results_dict["f_background"] + sim_y = np.array( + [fun(up, down) + fun(bg, bg) for fun in components] + ).swapaxes(0, x_array.ndim) + return sim_y.flatten() + + return dummy_x.flatten(), calculated_y.flatten(), pol_fit_fuction + def fit_threading(self): if self.parent.isSpinPolarized(): self.fit_polar() diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 4912b174..1813ebef 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -391,12 +391,12 @@ def _updateCalculatedData(self): else: self.plotCalculatedDataSignal.emit((sim.x, sim.y)) # temporarily disable - # for phase_index, phase_name in enumerate([str(phase._borg.map.convert_id(phase).int) for phase in self.parent.phases()]): - # hkl = self._interface.get_hkl(x_array=sim.x, phase_name=phase_name, encoded_name=True) - # if 'ttheta' in hkl.keys(): - # self.plotBraggDataSignal.emit((phase_index, hkl['ttheta'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 - # if 'time' in hkl.keys(): - # self.plotBraggDataSignal.emit((phase_index, hkl['time'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 + for phase_index, phase_name in enumerate([str(phase._borg.map.convert_id(phase).int) for phase in self.parent.phases()]): + hkl = self._interface.get_hkl(x_array=sim.x, phase_name=phase_name, encoded_name=True) + if 'ttheta' in hkl.keys(): + self.plotBraggDataSignal.emit((phase_index, hkl['ttheta'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 + if 'time' in hkl.keys(): + self.plotBraggDataSignal.emit((phase_index, hkl['time'], hkl['h'], hkl['k'], hkl['l'])) # noqa: E501 def defaultSimulationParams(exp_type='powder1DCW', jsonify=True): if 'powder1DCW' in exp_type: diff --git a/easyDiffractionApp/Logic/Sample.py b/easyDiffractionApp/Logic/Sample.py index c4f1831d..68b81183 100644 --- a/easyDiffractionApp/Logic/Sample.py +++ b/easyDiffractionApp/Logic/Sample.py @@ -23,7 +23,6 @@ def __init__(self, parent=None, interface=None): self._sample = self._defaultCWJob() def _defaultCWJob(self): - job = Powder1DCW('default_job_9999', self._data_storage, phases=self._phases.phases, interface=self._interface) job = Powder1DCW('default_job_9999', phases=self._phases.phases, interface=self._interface) job.pattern.zero_shift = 0.9999 job.pattern.scale = 9999.0 From 2c724598b55d49650cbe428ce90b2694174b03b0 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 31 Jan 2023 16:03:16 +0100 Subject: [PATCH 25/50] Use library-based exp cif reader and redo job properly --- easyDiffractionApp/Logic/Experiment.py | 68 +++----------------------- easyDiffractionApp/Logic/Sample.py | 7 +-- 2 files changed, 12 insertions(+), 63 deletions(-) diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index cc740af4..9b93dd57 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -14,6 +14,7 @@ from easyCore import np from easyCore.Utils.io.xml import XMLSerializer from easyApp.Logic.Utils.Utils import generalizePath +from easyDiffractionLib.Jobs import get_job_from_file class ExperimentLogic(QObject): @@ -59,66 +60,12 @@ def _loadExperimentCif(self, file_url): file_path = generalizePath(file_url) block = cif.read(file_path).sole_block() - # Get experiment type - # Set default experiment type: powder1DCWunp - # Check if powder1DCWpol - value = block.find_value("_diffrn_radiation_polarization") - if value is not None: - self.parent.setExperimentType('powder1DCWpol') - else: - self.parent.setExperimentType('powder1DCWunp') - # Check if powder1DTOFunp - # ... - # Check if powder1DTOFpol - # ... - - # Get diffraction radiation parameters - pattern_parameters = self.parent.sample().pattern - value = block.find_value("_diffrn_radiation_polarization") - if value is not None: - pattern_parameters.beam.polarization = float(value) - value = block.find_value("_diffrn_radiation_efficiency") - if value is not None: - pattern_parameters.beam.efficiency = float(value) - value = block.find_value("_setup_offset_2theta") - if value is not None: - pattern_parameters.zero_shift = float(value) - value = block.find_value("_setup_field") - if value is not None: - pattern_parameters.field = float(value) - - # Get instrumental parameters - instrument_parameters = self.parent.sample().parameters - value = block.find_value("_setup_wavelength") - if value is not None: - instrument_parameters.wavelength = float(value) - value = block.find_value("_pd_instr_resolution_u") - if value is not None: - instrument_parameters.resolution_u = float(value) - value = block.find_value("_pd_instr_resolution_v") - if value is not None: - instrument_parameters.resolution_v = float(value) - value = block.find_value("_pd_instr_resolution_w") - if value is not None: - instrument_parameters.resolution_w = float(value) - value = block.find_value("_pd_instr_resolution_x") - if value is not None: - instrument_parameters.resolution_x = float(value) - value = block.find_value("_pd_instr_resolution_y") - if value is not None: - instrument_parameters.resolution_y = float(value) - value = block.find_value("_pd_instr_reflex_asymmetry_p1") - if value is not None: - instrument_parameters.reflex_asymmetry_p1 = float(value) - value = block.find_value("_pd_instr_reflex_asymmetry_p2") - if value is not None: - instrument_parameters.reflex_asymmetry_p2 = float(value) - value = block.find_value("_pd_instr_reflex_asymmetry_p3") - if value is not None: - instrument_parameters.reflex_asymmetry_p3 = float(value) - value = block.find_value("_pd_instr_reflex_asymmetry_p4") - if value is not None: - instrument_parameters.reflex_asymmetry_p4 = float(value) + # job name from file name + job_name = pathlib.Path(file_path).stem + ds, job = get_job_from_file(file_path, job_name, phases=self.parent.phases(), interface=self._interface) + + # Update job on sample + self.parent.l_sample._sample = job # Get phase parameters sample_phase_labels = self.parent.getPhaseNames() @@ -129,6 +76,7 @@ def _loadExperimentCif(self, file_url): self.parent.setPhaseScale(phase_label, phase_scale) # Get data + # TODO: reuse `ds` since it already contains the data data = self.parent.experiments()[0] # Polarized case data.x = np.fromiter(block.find_loop("_pd_meas_2theta"), float) diff --git a/easyDiffractionApp/Logic/Sample.py b/easyDiffractionApp/Logic/Sample.py index 68b81183..cd3b27c0 100644 --- a/easyDiffractionApp/Logic/Sample.py +++ b/easyDiffractionApp/Logic/Sample.py @@ -18,12 +18,13 @@ def __init__(self, parent=None, interface=None): super().__init__(parent) self.parent = parent self._phases = parent.l_phase - self._data_storage = xr.Dataset() self._interface = interface self._sample = self._defaultCWJob() - def _defaultCWJob(self): - job = Powder1DCW('default_job_9999', phases=self._phases.phases, interface=self._interface) + def _defaultCWJob(self, name=None): + if name is None: + name = 'default_job_9999' + job = Powder1DCW(name, phases=self._phases.phases, interface=self._interface) job.pattern.zero_shift = 0.9999 job.pattern.scale = 9999.0 job.parameters.wavelength = 1.912 From 071988bb6cbd144f649743e1159f41cc6b2bedbd Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 1 Feb 2023 14:20:41 +0100 Subject: [PATCH 26/50] Improve handling of reset, ToF and xyz loads for subsequent jobs --- easyDiffractionApp/Logic/Experiment.py | 14 ++++++++++++++ easyDiffractionApp/Logic/Sample.py | 16 +++++++++++----- 2 files changed, 25 insertions(+), 5 deletions(-) diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index 9b93dd57..ceee9a97 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -99,15 +99,28 @@ def _loadExperimentCif(self, file_url): def _loadExperimentData(self, file_url): print("+ _loadExperimentData") file_path = generalizePath(file_url) + job_name = pathlib.Path(file_path).stem + data = self.parent.experiments()[0] + # TOD: figure out how to tell ToF from CW try: data.x, data.y, data.e, data.yb, data.eb = np.loadtxt(file_path, unpack=True) self.setPolarized(True) + job = self.parent.l_sample._defaultCWPolJob(name=job_name) except Exception as e: data.x, data.y, data.e = np.loadtxt(file_path, unpack=True) data.yb = np.zeros(len(data.y)) data.eb = np.zeros(len(data.e)) self.setPolarized(False) + # check if set to ToF + current_type = self.parent.experimentType() + if 'TOF' in current_type: + job = self.parent.l_sample._defaultTOFJob(name=job_name) + else: + job = self.parent.l_sample._defaultCWJob(name=job_name) + + # Update job on sample + self.parent.l_sample._sample = job return data def _experimentDataParameters(self, data): @@ -206,6 +219,7 @@ def addBackgroundDataFromCif(self, file_url): def removeExperiment(self): self.parent.removeBackgroundPoints() + self.parent.l_sample.reset() self.parent.removeAllConstraints() self._current_spin_component = 'Sum' self.experiments.clear() diff --git a/easyDiffractionApp/Logic/Sample.py b/easyDiffractionApp/Logic/Sample.py index cd3b27c0..629a6ca9 100644 --- a/easyDiffractionApp/Logic/Sample.py +++ b/easyDiffractionApp/Logic/Sample.py @@ -23,7 +23,7 @@ def __init__(self, parent=None, interface=None): def _defaultCWJob(self, name=None): if name is None: - name = 'default_job_9999' + name = 'default_cw_job' job = Powder1DCW(name, phases=self._phases.phases, interface=self._interface) job.pattern.zero_shift = 0.9999 job.pattern.scale = 9999.0 @@ -39,8 +39,10 @@ def _defaultCWJob(self, name=None): job.parameters.reflex_asymmetry_p4 = 0.0 return job - def _defaultCWPolJob(self): - job = PolPowder1DCW('default_job_8888', phases=self._phases.phases, interface=self._interface) + def _defaultCWPolJob(self, name=None): + if name is None: + name = 'default_pol_job' + job = PolPowder1DCW(name, phases=self._phases.phases, interface=self._interface) # unpolarized parameters job.pattern.zero_shift = 0.8888 job.pattern.scale = 8888.0 @@ -59,8 +61,10 @@ def _defaultCWPolJob(self): job.pattern.beam.efficiency = 100.0 return job - def _defaultTOFJob(self): - job = Powder1DTOF('default_job_7777', phases=self._phases.phases, interface=self._interface) + def _defaultTOFJob(self, name=None): + if name is None: + name = 'default_tof_job' + job = Powder1DTOF(name, phases=self._phases.phases, interface=self._interface) job.pattern.zero_shift = 0.7777 job.pattern.scale = 7777.0 job.parameters.dtt1 = 6167.24700 @@ -116,3 +120,5 @@ def experimentType(self, new_exp_type: str): self.parent.phasesAsObjChanged() self.parent.calculatorListChanged() + def reset(self): + self._sample = self._defaultCWJob() From b6ba4e0a9b7bf2d1e4fcdedc356d871cce859cd7 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 1 Feb 2023 15:02:30 +0100 Subject: [PATCH 27/50] Updated Examples 1-5 --- .../Resources/Examples/CeCuAl3/project.cif | 10 +- .../Resources/Examples/CeCuAl3/project.json | 2829 ++++++++--------- .../Resources/Examples/Co2SiO4/project.cif | 10 +- .../Resources/Examples/Co2SiO4/project.json | 2765 ++++++++-------- .../Resources/Examples/Dy3Al5O12/project.cif | 10 +- .../Resources/Examples/Dy3Al5O12/project.json | 1412 ++++---- .../Examples/Na2Ca3Al2F14/project.cif | 10 +- .../Examples/Na2Ca3Al2F14/project.json | 2566 ++++++++------- .../Gui/Resources/Examples/PbSO4/project.cif | 10 +- .../Gui/Resources/Examples/PbSO4/project.json | 1401 ++++---- 10 files changed, 5806 insertions(+), 5217 deletions(-) diff --git a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif index 7c662197..c3ec6b5b 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif @@ -1,5 +1,5 @@ -_name CeCuAl3 -_short_description 'neutrons, powder, time-of-flight, Polaris@ISIS' -_samples CeCuAl3 -_experiments Polaris@ISIS -_modified '01.06.2022 17:37' \ No newline at end of file +_name 1_CeCuAl3 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '01.02.2023 12:53' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json index acce3411..9fb1d927 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json @@ -1,1843 +1,1752 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952.0, - "@id": "188587064236923160350343764714364950884" + "display_name": "intensity", + "@id": "304828982818520668081801737364827307255" }, - "name": "75,0_deg", - "@id": "260911818221864747695579205385708270536" + "@id": "68479117747112325477508973695206397077" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1097,29 +1245,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 80.0, - "@id": "319098142165972516835100666651849504515" + "display_name": "x", + "@id": "198014182900432786146404023693232177053" }, + "name": "80,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 1001.0, - "@id": "285778475003244941823400054036248832598" + "display_name": "intensity", + "@id": "189159179341389151181465870178548062090" }, - "name": "80,0_deg", - "@id": "185251884177201777508774873410544200661" + "@id": "1315314925946128306813422177924654964" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1131,29 +1282,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 85.0, - "@id": "225784067947295442288767522828339023810" + "display_name": "x", + "@id": "287426943093294174243391325806481501146" }, + "name": "85,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + 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"min": -Infinity, + "description": "", + "error": 0.0, "value": 1368.0, - "units": "dimensionless", - "@id": "196410529890465826224440123982448870857", - "enabled": true + "display_name": "intensity", + "@id": "314418070572261398623734955490222174020" }, - "name": "95,0_deg", - "@id": "202513705316226113716533262246659488763" + "@id": "258018845291099141115897319517693536735" } ], - "@id": "194546377126156306515611862176840860483", - "linked_experiment": "current_exp" + "linked_experiment": "current_exp", + "@id": "329409756257322132077260809714548710457" } ], - "@id": "209083206686172266003775848654529324710" + "@id": "245816646300542008118568295843280587017" + }, + "zero_shift": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "name": "zero_shift", + "max": Infinity, + "units": "degree", + "enabled": true, + "fixed": false, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0019935135505339935, + "value": 0.07198554020129257, + "display_name": "zero_shift", + "@id": "12952738931995263857856455531538461957" }, - "@id": "284371294898928399503916843093403628476" + "@id": "308426280775070954376808434325815651246" }, - "name": "easySample", - "@id": "192914271704940946233612181312397697661" + "@id": "170370158045650421146649192455691065205" }, "experiments": [ [ @@ -3644,17 +3820,17 @@ ] ], "experiment_skipped": false, - "read_only": true, + "read_only": false, "project_info": { - "name": "Dy3Al5O12", - "short_description": "neutrons, powder, constant wavelength, G41@LLB", + "name": "1_Dy3Al5O12", + "short_description": "diffraction, powder, 1D", "samples": "Dy3Al5O12", "experiments": "G41@LLB", - "modified": "01.06.2022 16:34" + "modified": "01.02.2023 12:44" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" } -} +} \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif index b4931407..c7e7b612 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif @@ -1,5 +1,5 @@ -_name Na2Ca3Al2F14 -_short_description 'neutrons, powder, time-of-flight, Osiris@ISIS' -_samples Na2Ca3Al2F14 -_experiments Osiris@ISIS -_modified '25.08.2021 14:05' \ No newline at end of file +_name 1_Na2Ca3Al2F14 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '01.02.2023 14:46' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json index 4b72abf5..dc9111e3 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json @@ -1,1739 +1,1855 @@ { "sample": { 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+18384,15 @@ ] ], "experiment_skipped": false, - "read_only": true, + "read_only": false, "project_info": { - "name": "Na2Ca3Al2F14", - "short_description": "neutrons, powder, time-of-flight, Osiris@ISIS", + "name": "Example Project", + "short_description": "diffraction, powder, 1D", "samples": "Na2Ca3Al2F14", "experiments": "Osiris@ISIS", - "modified": "25.08.2021 14:05" + "modified": "01.02.2023 14:49" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif index f0325aa5..f74a81fd 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif @@ -1,5 +1,5 @@ -_name PbSO4 -_short_description 'neutrons, powder, constant wavelength, D1A@ILL' -_samples 'PbSO4' -_experiments 'D1A@ILL' -_modified '26.04.2021 12:46' +_name 1_PbSO4 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '01.02.2023 11:36' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json index c0522beb..4ccaa322 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json @@ -1,8 +1,9 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "Powder1DCW", "@version": "0.0.1", + "name": "default_job_9999", "phases": { "@module": "easyDiffractionLib.components.phase", "@class": "Phases", @@ -13,244 +14,258 @@ "@module": "easyDiffractionLib.components.phase", "@class": "Phase", "@version": "0.0.1", - "name": "PbSO4", - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "value": "P n m a", - "units": "dimensionless", - "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, - "@id": "190449306832608112257018576936052249392" - }, - "setting": "", - "@id": "289875906032027385427229624731989791491" + "scale": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "name": "scale", + "fixed": false, + "min": 0, + "max": Infinity, + "display_name": "scale", + "value": 1.4472940801719132, + "url": "", + "units": "dimensionless", + "enabled": true, + "error": 0.003946867314042361, + "@id": "184241051716474289906080057386899330994" }, + "enforce_sym": true, + "name": "PbSO4", "cell": { "@module": "easyCrystallography.Components.Lattice", "@class": "PeriodicLattice", "@version": "0.1.0", - "length_a": { + "angle_beta": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "length_a", - "error": 0.0, + "description": "Unit-cell angle of the selected structure in degrees.", + "name": "angle_beta", + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 8.4774, - "@id": "10971425981967737184650235645406766924", - "enabled": true + "display_name": "angle_beta", + "value": 90.0, + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", + "units": "degree", + "enabled": false, + "error": 0.0, + "@id": "159316614088723116855764239164565687147" }, "length_b": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", + "description": "Unit-cell length of the selected structure in angstroms.", "name": "length_b", - "error": 0.0, - "min": 0, - "max": Infinity, "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 5.396, - "@id": "307679075055753684987562388239036674011", - "enabled": true - }, - "length_c": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_c", - "error": 0.0, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", + "display_name": "length_b", + "value": 5.396, "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", "units": "angstrom", - "value": 6.957, - "@id": "43198596658802343767843434680670335454", - "enabled": true + "enabled": true, + "error": 0.0, + "@id": "127022902903757966861354331227007424819" }, "angle_alpha": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", + "description": "Unit-cell angle of the selected structure in degrees.", "name": "angle_alpha", - "error": 0.0, + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", + "display_name": "angle_alpha", + "value": 90.0, "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", "units": "degree", - "value": 90.0, - "@id": "87081486690993477241190035210247325150", - "enabled": false + "enabled": false, + "error": 0.0, + "@id": "263487799820689282413830775163373629733" }, - "angle_beta": { + "angle_gamma": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "angle_beta", - "error": 0.0, + "description": "Unit-cell angle of the selected structure in degrees.", + "name": "angle_gamma", + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", + "display_name": "angle_gamma", + "value": 90.0, "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", "units": "degree", - "value": 90.0, - "@id": "293291295444280922208323006932792085825", - "enabled": false + "enabled": false, + "error": 0.0, + "@id": "332003251538241176911685452881264729216" }, - "angle_gamma": { + "length_a": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "angle_gamma", - "error": 0.0, + "description": "Unit-cell length of the selected structure in angstroms.", + "name": "length_a", + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 90.0, - "@id": "139049303085273651432772294294252660995", - "enabled": false + "display_name": "length_a", + "value": 8.4774, + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", + "units": "angstrom", + "enabled": true, + "error": 0.0, + "@id": "10928123199701766750323425093434570942" }, "spacegroup": { "@module": "easyCrystallography.Components.SpaceGroup", "@class": "SpaceGroup", "@version": "0.1.0", - "_space_group_HM_name": { + "space_group_HM_name": { "@module": "easyCore.Objects.Variable", "@class": "Descriptor", "@version": "0.2.2", - "name": "_space_group_HM_name", - "units": "dimensionless", "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", + "name": "hermann_mauguin", + "display_name": "hermann_mauguin", "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, "value": "P n m a", - "@id": "190449306832608112257018576936052249392" + "enabled": true, + "units": "dimensionless", + "@id": "256391627584886624462412230530477519692" }, - "setting": "", - "@id": "289875906032027385427229624731989791491" + "symmetry_ops": null, + "setting": null, + "@id": "338455205252140480851934160158130313055" + }, + "length_c": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "Unit-cell length of the selected structure in angstroms.", + "name": "length_c", + "fixed": true, + "min": 0, + "max": Infinity, + "display_name": "length_c", + "value": 6.957, + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", + "units": "angstrom", + "enabled": true, + "error": 0.0, + "@id": "246293757309337182504812950953706194580" }, - "@id": "136816189100716218782408723516499062853" + "@id": "197784017228049161824008331934029416327" }, "atoms": { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Atoms", - "@version": "0.0.1", - "name": "atoms", + "@version": "0.1.0", + "name": "from_cif", "data": [ { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Site", - "@version": "0.0.1", + "@version": "0.1.0", + "specie": { + "@module": "easyCrystallography.Components.Specie", + "@class": "Specie", + "@version": "0.1.0", + "description": "A code to identify the atom species occupying this site.", + "name": "specie", + "specie": "Pb", + "display_name": "specie", + "url": 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"easyDiffractionLib.elements.Backgrounds.Point", - "@class": "BackgroundPoint", - "@version": "0.0.1", + "name": "130,0_deg", "x": { "@module": "easyCore.Objects.Variable", "@class": "Descriptor", "@version": "0.2.2", - "name": "x", - "units": "dimensionless", "description": "", - "url": "", + "name": "x", "display_name": "x", + "url": "", + "value": 130.0, "enabled": true, - "value": 30.0, - "@id": "291509848303748979324680172683957834647" + "units": "dimensionless", + "@id": "296769358519992232384154707194119388297" }, + "@id": "41065040162316096958454591548243493052" + }, + { + "@module": "easyDiffractionLib.elements.Backgrounds.Point", + "@class": "BackgroundPoint", + "@version": "0.0.1", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", + "description": "", "name": "intensity", - "error": 0.0, + "fixed": true, "min": -Infinity, "max": Infinity, - "fixed": true, + "display_name": "intensity", + "value": 230.0, + "url": "", "units": "dimensionless", "enabled": true, - "value": 187.5, - "@id": "226593967469386890277366805140035980483" + "error": 0.0, + "@id": "64122390724325682994635952718369808232" }, - "name": "30,0_deg", - "@id": "171554905971192750191949612900145662410" + "name": "153,0_deg", + "x": { + "@module": "easyCore.Objects.Variable", + "@class": "Descriptor", + "@version": "0.2.2", + "description": "", + "name": "x", + "display_name": "x", + "url": "", + "value": 153.0, + "enabled": true, + "units": "dimensionless", + "@id": "238018172626358204832533487741305634162" + }, + "@id": "116971156586399761608972221212899677489" } ], - "@id": "315733133204593406164031214487538182965", - "linked_experiment": "current_exp" + "linked_experiment": "current_exp", + "@id": "16326153556465929910024780230820234878" } ], - "@id": "288776819821331467382920063766448870559" + "@id": "196900951645295127878489533739774242013" }, - "@id": "323931639590712613807113712819648821771" + "@id": "52704221340731046550988299599284065462" }, - "name": "easySample", - "@id": "299602054442735257314677134712666558654" + "@id": "71965369710882983086713770460847230796" }, "experiments": [ [ @@ -10073,17 +10256,17 @@ ] ], "experiment_skipped": false, - "read_only": true, + "read_only": false, "project_info": { - "name": "PbSO4", - "short_description": "neutrons, powder, constant wavelength, D1A", + "name": "1_PbSO4", + "short_description": "diffraction, powder, 1D", "samples": "PbSO4", "experiments": "D1A@ILL", - "modified": "01.06.2022 13:04" + "modified": "01.02.2023 11:36" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" } -} +} \ No newline at end of file From 85f90972bdf53dc9f393981a7ad6f25c0be23f64 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 2 Feb 2023 09:53:47 +0100 Subject: [PATCH 28/50] Updated examples 6-8 --- .../Gui/Resources/Examples/Fe3O4/project.cif | 10 +- .../Gui/Resources/Examples/Fe3O4/project.json | 1613 +++++----- .../Resources/Examples/Ho2Ti2O7/project.cif | 10 +- .../Resources/Examples/Ho2Ti2O7/project.json | 1857 +++++++----- .../Gui/Resources/Examples/Si3N4/project.cif | 10 +- .../Gui/Resources/Examples/Si3N4/project.json | 2594 +++++++++-------- 6 files changed, 3398 insertions(+), 2696 deletions(-) diff --git a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif index 7e1c38fe..8720a971 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif @@ -1,5 +1,5 @@ -_name Fe3O4 -_short_description 'neutrons, powder, constant wavelength, polarised, 6T2@LLB' -_samples Fe3O4 -_experiments PolNPD5T -_modified '14.07.2022 16:47' \ No newline at end of file +_name 1_Fe3O4 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '02.02.2023 09:24' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json index 899ff46e..04506104 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json @@ -1,7 +1,7 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "PolPowder1DCW", "@version": "0.0.1", "phases": { "@module": "easyDiffractionLib.components.phase", @@ -13,244 +13,128 @@ "@module": "easyDiffractionLib.components.phase", "@class": "Phase", "@version": "0.0.1", - "name": "Fe3O4", - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "value": "F d -3 m:2", - "units": "dimensionless", - "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, - "@id": "219841028233863035543081015246575640282" - }, - "setting": ":2", - "@id": "172315156609622316519523923135092058387" - }, - "cell": { - "@module": "easyCrystallography.Components.Lattice", - "@class": "PeriodicLattice", - "@version": "0.1.0", - "length_a": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_a", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 8.464079509473846, - "@id": "279636054532298221135319312084276849295", - "enabled": true - }, - "length_b": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_b", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 8.464079509473846, - "@id": "19361579010998153724130082881370957615", - "enabled": false - }, - "length_c": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_c", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": 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"easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Atoms", - "@version": "0.0.1", - "name": "atoms", + "@version": "0.1.0", + "name": "from_cif", "data": [ { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Site", - "@version": "0.0.1", - "label": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "label", - "units": "dimensionless", - "description": "A unique identifier for a particular site in the crystal", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_label.html", - "display_name": "label", - "enabled": true, - "value": "Fe3A", - "@id": "231241607084506097121249137188767857838" - }, + "@version": "0.1.0", "specie": { "@module": "easyCrystallography.Components.Specie", "@class": "Specie", "@version": "0.1.0", "specie": "Fe3+", - "value": "Fe3+", + "description": "A code to identify the atom species occupying this site.", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_type_symbol.html", "units": "dimensionless", - "@id": "173882452165126972322733036415440031649" + "enabled": true, + "value": "Fe3+", + "display_name": "specie", + "name": "specie", + "@id": "132713968448069474590168912286898762199" }, - "occupancy": { + "fract_x": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "occupancy", - "error": 0.0, - "min": -Infinity, + "description": "Atom-site coordinate as fractions of the unit cell length.", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html", "max": Infinity, - "fixed": true, - "description": "The fraction of the atom type present at this site.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_occupancy.html", "units": "dimensionless", "enabled": true, - "value": 1.0, - "@id": 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"units": "dimensionless", "description": "", "url": "", - "display_name": "x", + "units": "dimensionless", "enabled": true, "value": 72.0, - "@id": "325827195221203753512361682995324266259" + "name": "x", + "display_name": "x", + "@id": "108069986734859014771242681261655563689" }, "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "intensity", - "error": 0.0, - "min": -Infinity, + "description": "", + "url": "", "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, "value": 361.0, - "@id": "223680531272089059327158477651990615633" + "fixed": true, + "error": 0.0, + "display_name": "intensity", + "name": "intensity", + "min": -Infinity, + "@id": "297393581463046189201151945341250126735" }, - "name": "72,0_deg", - "@id": "298667901083811534922645608120954186950" + "@id": "86612676432523845899118817398115362309" } ], - "@id": "119014678283473665697302472634393495498", - "linked_experiment": "current_exp" + 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"value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "reflex_asymmetry_p3", + "name": "reflex_asymmetry_p3", + "min": -Infinity, + "@id": "176754970490167757649368308579494559684" + }, + "reflex_asymmetry_p2": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "reflex_asymmetry_p2", + "name": "reflex_asymmetry_p2", + "min": -Infinity, + "@id": "225457195287541609962606236118600469256" + }, + "resolution_u": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 11.34, + "fixed": true, + "error": 0.0, + "display_name": "resolution_u", + "name": "resolution_u", + "min": -Infinity, + "@id": 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powder, 1D", "samples": "Fe3O4", "experiments": "PolNPD5T", - "modified": "14.07.2022 16:47" + "modified": "02.02.2023 09:24" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" } -} +} \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif index 178299c3..ace1a08f 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif @@ -1,5 +1,5 @@ -_name Ho2Ti2O7 -_short_description 'neutrons, powder, constant wavelength, polarised, VIP@LLB' -_samples 'Ho2Ti2O7' -_experiments 'VIP@LLB-5K5T' -_modified '24.05.2022 09:52' +_name 1_Ho2Ti2O7 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '02.02.2023 09:25' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json index fb088a2a..3f8f0568 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json @@ -1,7 +1,7 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "PolPowder1DCW", "@version": "0.0.1", "phases": { "@module": "easyDiffractionLib.components.phase", @@ -13,244 +13,128 @@ "@module": "easyDiffractionLib.components.phase", "@class": "Phase", "@version": "0.0.1", - "name": "Ho2Ti2O7", - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "value": "F d -3 m:2", - "units": 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"units": "angstrom", - "value": 10.26697780792768, - "@id": "47580155929507138968021690022228449799", - "enabled": true - }, - "length_b": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_b", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 10.26697780792768, - "@id": "236444933345202377599420803087107110657", - "enabled": false - }, - "length_c": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_c", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - 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"min": 0.0, + "description": "", + "url": "", "max": 1.0, - "fixed": true, "units": "dimensionless", "enabled": true, "value": 1.0, - "@id": "163215341934824821885016252329983140861" + "fixed": true, + "error": 0.0, + "display_name": "efficiency", + "name": "efficiency", + "min": 0.0, + "@id": "259475383065170574733786311060348293382" }, - "@id": "194899852545902354561289101704759336582" + "@id": "89605554801177975434796524608428634275" }, "field": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "tesla", + "enabled": true, + "value": 1.0, + "fixed": true, + "error": 0.0, + "display_name": "magnetic_field", "name": "magnetic_field", + "min": -Infinity, + "@id": "90494285095781989567342613535099098380" + }, + "@id": "133045967522565895977463404019934836108" + }, + "parameters": { + "@module": "easyDiffractionLib.Profiles.P1D", + "@class": "Instrument1DCWParameters", + "@version": 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"max": Infinity, + "units": "dimensionless", "enabled": true, - "value": 1.0, - "@id": "53226720140102137315335186426603567479" + "value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "resolution_x", + "name": "resolution_x", + "min": -Infinity, + "@id": "233389222524424438365661524274030506038" + }, + "resolution_w": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.382, + "fixed": true, + "error": 0.0, + "display_name": "resolution_w", + "name": "resolution_w", + "min": -Infinity, + "@id": "298714913232715666476453858960002639247" + }, + "resolution_v": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": -2.64, + "fixed": true, + "error": 0.0, + "display_name": "resolution_v", + "name": "resolution_v", + "min": -Infinity, + "@id": "125177895235340002821460407117142873388" + }, + "wavelength": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "angstrom", + "enabled": true, + "value": 0.84, + "fixed": true, + "error": 0.0, + "display_name": "wavelength", + "name": "wavelength", + "min": -Infinity, + "@id": "169076169065084986829809365099431651655" + }, + "reflex_asymmetry_p3": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "reflex_asymmetry_p3", + "name": "reflex_asymmetry_p3", + "min": -Infinity, + "@id": "44837667025004950721575921527361249371" + }, + "reflex_asymmetry_p2": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "reflex_asymmetry_p2", + "name": "reflex_asymmetry_p2", + "min": -Infinity, + "@id": "180266782160146634489255929125452571550" + }, + "resolution_u": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 15.27, + "fixed": true, + "error": 0.0, + "display_name": "resolution_u", + "name": "resolution_u", + "min": -Infinity, + "@id": "69963247704475525268454287528365542559" + }, + "resolution_y": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.2252, + "fixed": true, + "error": 0.0, + "display_name": "resolution_y", + "name": "resolution_y", + "min": -Infinity, + "@id": "194785660774130205899250244920207422889" }, - "@id": "119429232628313332506316460903890440208" + "@id": "94525660120057303978365944466608202369" }, - "name": "easySample", - "@id": "42098461036845048798015348440158916241" + "name": "VIP@LLB-5K5T", + "@id": "109056850551504227176307930141780468147" }, "experiments": [ [ @@ -3555,17 +3794,17 @@ ] ], "experiment_skipped": false, - "read_only": true, + "read_only": false, "project_info": { - "name": "Ho2Ti2O7", - "short_description": "neutrons, powder, constant wavelength, polarised, VIP@LLB", + "name": "1_Ho2Ti2O7", + "short_description": "diffraction, powder, 1D", "samples": "Ho2Ti2O7", "experiments": "VIP@LLB-5K5T", - "modified": "14.07.2022 16:35" + "modified": "02.02.2023 09:25" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" } -} +} \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif index 13bbab58..824addce 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif @@ -1,5 +1,5 @@ -_name 'Si3N4' -_short_description 'neutrons, powder, constant wavelength, multi-phase, 3T2@LLB' -_samples 'Si3N4_alpha, Si3N4_beta' -_experiments '3T2@LLB' -_modified '01.02.2022 10:16' +_name 1_Si3N4 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '02.02.2023 09:21' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json index 7d65a204..844975af 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json @@ -1,7 +1,7 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "Powder1DCW", "@version": "0.0.1", "phases": { "@module": "easyDiffractionLib.components.phase", @@ -13,244 +13,128 @@ "@module": "easyDiffractionLib.components.phase", "@class": "Phase", "@version": "0.0.1", - "name": "Si3N4_alpha", - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "value": "P 3 1 c:r", - "units": "dimensionless", - "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, - "@id": "86303283277332365658229310607173746582" - }, - "setting": "", - "@id": "231959193280068587934112480710157782826" - }, - "cell": { - "@module": "easyCrystallography.Components.Lattice", - "@class": "PeriodicLattice", - "@version": "0.1.0", - "length_a": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_a", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 7.75092882, - "@id": "296829975319484471340458433109455693563", - "enabled": true - }, - "length_b": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_b", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 7.75092882, - "@id": "268411233507208252474429892848405077841", - "enabled": false - }, - "length_c": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_c", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 5.61886556, - "@id": "207905530962558145358553910299546199405", - "enabled": true - }, - "angle_alpha": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "angle_alpha", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 90.0, - "@id": "228430533379346032942186159257947728019", - "enabled": false - }, - "angle_beta": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "angle_beta", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 90.0, - "@id": "91560787151282548333066320410523472702", - "enabled": false - }, - "angle_gamma": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "angle_gamma", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 120.0, - "@id": "146616716845168454195790472462586600855", - "enabled": false - }, - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "units": "dimensionless", - "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, - "value": "P 3 1 c:r", - "@id": "86303283277332365658229310607173746582" - }, - "setting": "", - "@id": "231959193280068587934112480710157782826" - }, - "@id": "155976119202582527829072713301365514991" + "scale": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.1845, + "fixed": true, + "error": 0.0, + "display_name": "scale", + "name": "scale", + "min": 0, + "@id": "217845489198428755241625498212529580515" }, + "enforce_sym": true, "atoms": { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Atoms", - "@version": "0.0.1", - "name": "atoms", + "@version": "0.1.0", + "name": "from_cif", "data": [ { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Site", - "@version": "0.0.1", - "label": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "label", - "units": "dimensionless", - "description": "A unique identifier for a particular site in the crystal", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_label.html", - "display_name": "label", - "enabled": true, - "value": "Si1", - "@id": "252349893550166803735678459796943282036" - }, + "@version": "0.1.0", "specie": { "@module": "easyCrystallography.Components.Specie", "@class": "Specie", "@version": "0.1.0", "specie": "Si", - "value": "Si", + "description": "A code to identify the atom species occupying this site.", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_type_symbol.html", "units": "dimensionless", - "@id": "11812382042399330309843614236793936949" + "enabled": true, + "value": "Si", + "display_name": "specie", + "name": "specie", + "@id": "80502881816789946644364355197464066539" }, - "occupancy": { + "fract_x": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "occupancy", - "error": 0.0, - "min": -Infinity, + "description": "Atom-site coordinate as fractions of the unit cell length.", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html", "max": Infinity, - "fixed": true, - "description": "The fraction of the atom type present at this site.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_occupancy.html", - "value": 1.0, "units": "dimensionless", - "@id": "28859164976850764726707217711360859854", - "enabled": true + "enabled": true, + "value": 0.0819, + "fixed": true, + "error": 0.0, + "display_name": "fract_x", + "name": "fract_x", + "min": -Infinity, + "@id": "38931199345075106165595309716556080850" }, - "fract_x": { + "fract_y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "fract_x", - "error": 0.0, - "min": -Infinity, - "max": Infinity, - "fixed": true, "description": "Atom-site coordinate as fractions of the unit cell length.", "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html", - "value": 0.0819, + "max": Infinity, "units": "dimensionless", - "@id": "198396006713451371007965841510307750329", - "enabled": true + "enabled": true, + "value": 0.5118, + "fixed": true, + "error": 0.0, + "display_name": "fract_y", + "name": "fract_y", + "min": -Infinity, + "@id": "52328426174629977721853924059078183398" }, - "fract_y": { + "fract_z": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "fract_y", - "error": 0.0, - "min": -Infinity, - "max": Infinity, - "fixed": true, "description": "Atom-site coordinate as fractions of the unit cell length.", "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html", - "value": 0.5118, + "max": Infinity, "units": "dimensionless", - "@id": "154523197434132623578813101565243670751", - "enabled": true + "enabled": true, + "value": 0.65958, + "fixed": true, + "error": 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"132659903369418757236213243635775850216" + "name": "3T2@LLB", + "@id": "36095965147392989876044786031408838663" }, "experiments": [ [ @@ -9387,17 +9633,17 @@ ] ], "experiment_skipped": false, - "read_only": true, + "read_only": false, "project_info": { - "name": "Si3N4", - "short_description": "neutrons, powder, constant wavelength, multi-phase, 3T2@LLB", + "name": "1_Si3N4", + "short_description": "diffraction, powder, 1D", "samples": "Si3N4_alpha", "experiments": "3T2@LLB", - "modified": "02.06.2022 15:07" + "modified": "02.02.2023 09:21" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" } -} +} \ No newline at end of file From 4934dd14c61d5a5115ec65d196e232e297ef54bb Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 2 Feb 2023 09:57:22 +0100 Subject: [PATCH 29/50] Update examples in standalone examples directory --- examples/PdCw1d/Co2SiO4/project.cif | 10 +- examples/PdCw1d/Co2SiO4/project.json | 2763 ++++++++++--------- examples/PdCw1d/Dy3Al5O12/project.cif | 10 +- examples/PdCw1d/Dy3Al5O12/project.json | 1410 +++++----- examples/PdCw1d/PbSO4/project.cif | 10 +- examples/PdCw1d/PbSO4/project.json | 1401 +++++----- examples/PdCw1d/Si3N4/project.cif | 10 +- examples/PdCw1d/Si3N4/project.json | 2592 ++++++++++-------- examples/PdCw1dPol/Fe3O4/project.cif | 10 +- examples/PdCw1dPol/Fe3O4/project.json | 1609 ++++++----- examples/PdCw1dPol/Ho2Ti2O7/project.cif | 10 +- examples/PdCw1dPol/Ho2Ti2O7/project.json | 1853 +++++++------ examples/PdTof1d/CeCuAl3/project.cif | 10 +- examples/PdTof1d/CeCuAl3/project.json | 2827 ++++++++++---------- examples/PdTof1d/Na2Ca3Al2F14/project.cif | 10 +- examples/PdTof1d/Na2Ca3Al2F14/project.json | 2742 ++++++++++--------- 16 files changed, 9269 insertions(+), 8008 deletions(-) diff --git a/examples/PdCw1d/Co2SiO4/project.cif b/examples/PdCw1d/Co2SiO4/project.cif index 57a9d2e6..d0979858 100644 --- a/examples/PdCw1d/Co2SiO4/project.cif +++ b/examples/PdCw1d/Co2SiO4/project.cif @@ -1,5 +1,5 @@ -_name Co2SiO4 -_short_description 'neutrons, powder, constant wavelength, D20@ILL' -_samples 'Co2SiO4' -_experiments 'D20@ILL' -_modified '26.04.2021 17:46' +_name 1_Co2SiO4 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '01.02.2023 11:56' \ No newline at end of file diff --git a/examples/PdCw1d/Co2SiO4/project.json b/examples/PdCw1d/Co2SiO4/project.json index 78aecc07..a7ed3c58 100644 --- a/examples/PdCw1d/Co2SiO4/project.json +++ b/examples/PdCw1d/Co2SiO4/project.json @@ -1,921 +1,1004 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "Powder1DCW", "@version": "0.0.1", - "phases": { - "@module": "easyDiffractionLib.components.phase", - "@class": "Phases", + "name": "D20@ILL", + "pattern": { + "@module": "easyDiffractionLib.Profiles.P1D", + "@class": "Powder1DParameters", "@version": 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0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 992.0, - "@id": "149656283289929423325540272167327512131" + "display_name": "intensity", + "@id": "42907015373923572660565217233308906258" }, - "name": "50,0_deg", - "@id": "280762848233333154576434495649608695491" + "@id": "247041060640070637888034215151279643430" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -995,29 +1134,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 65.0, - "@id": "215697373524570344175248304142600393798" + "display_name": "x", + "@id": "218817370830980306924753273777288629223" }, + "name": "65,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 1008.0, - "@id": "5189899701379994685230107899757124615" + "display_name": "intensity", + "@id": "156267137169959699738177984278528006990" }, - "name": "65,0_deg", - "@id": "286721198869708944907731723556498195980" + "@id": "212407655029489433081741456691967298241" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1029,29 +1171,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 70.0, - "@id": "268196033618706782105105646727585120664" + "display_name": "x", + "@id": "319082267474454482257733293046674214138" }, + "name": "70,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 999.0, - "@id": "63008761922922966156571659577529869620" + "display_name": "intensity", + "@id": "144683243922232327864691230648085152113" }, - "name": "70,0_deg", - "@id": "278701889033476821535582113726221993864" + "@id": "46238407527753053970087450882975791165" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1063,29 +1208,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 75.0, - "@id": "237354111852692826883874819728887177733" + "display_name": "x", + "@id": "97701002093171525736039939425859360455" }, + "name": "75,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 952.0, - "@id": "188587064236923160350343764714364950884" + "display_name": "intensity", + "@id": "304828982818520668081801737364827307255" }, - "name": "75,0_deg", - "@id": "260911818221864747695579205385708270536" + "@id": "68479117747112325477508973695206397077" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1097,29 +1245,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 80.0, - "@id": "319098142165972516835100666651849504515" + "display_name": "x", + "@id": "198014182900432786146404023693232177053" }, + "name": "80,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 1001.0, - "@id": "285778475003244941823400054036248832598" + "display_name": "intensity", + "@id": "189159179341389151181465870178548062090" }, - "name": "80,0_deg", - "@id": "185251884177201777508774873410544200661" + "@id": "1315314925946128306813422177924654964" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1131,29 +1282,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 85.0, - "@id": "225784067947295442288767522828339023810" + "display_name": "x", + "@id": "287426943093294174243391325806481501146" }, + "name": "85,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, - "fixed": true, "units": "dimensionless", "enabled": true, + "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 1101.0, - "@id": "251191049699745248105554426769831124459" + "display_name": "intensity", + "@id": "331060130046875291441134747154395359161" }, - "name": "85,0_deg", - "@id": "268449762808964578869523194000992680707" + "@id": "311761745154035840216485717403535842449" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1165,29 +1319,32 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 90.0, - "@id": "212049822784491049459000483265603773391" + "display_name": "x", + "@id": "29461028319144820558407118528135567480" }, + "name": "90,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, + "units": "dimensionless", + "enabled": true, "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 1136.0, - "units": "dimensionless", - "@id": "39957665444374093307602088673236609592", - "enabled": true + "display_name": "intensity", + "@id": "27113334882593726721596832011488739243" }, - "name": "90,0_deg", - "@id": "113204269246521215254521676301023518860" + "@id": "335819898944223047053681832412108866699" }, { "@module": "easyDiffractionLib.elements.Backgrounds.Point", @@ -1199,41 +1356,60 @@ "@version": "0.2.2", "name": "x", "units": "dimensionless", - "description": "", - "url": "", - "display_name": "x", "enabled": true, + "url": "", + "description": "", "value": 95.0, - "@id": "193373780502221448931927693806226461046" + "display_name": "x", + "@id": "84818536823410577190599435335152973482" }, + "name": "95,0_deg", "y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", "name": "intensity", - "error": 0.0, - "min": -Infinity, "max": Infinity, + "units": "dimensionless", + "enabled": true, "fixed": true, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0, "value": 1368.0, - "units": "dimensionless", - "@id": "196410529890465826224440123982448870857", - "enabled": true + "display_name": "intensity", + "@id": "314418070572261398623734955490222174020" }, - "name": "95,0_deg", - "@id": "202513705316226113716533262246659488763" + "@id": "258018845291099141115897319517693536735" } ], - "@id": "194546377126156306515611862176840860483", - "linked_experiment": "current_exp" + "linked_experiment": "current_exp", + "@id": "329409756257322132077260809714548710457" } ], - "@id": "209083206686172266003775848654529324710" + "@id": "245816646300542008118568295843280587017" + }, + "zero_shift": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "name": "zero_shift", + "max": Infinity, + "units": "degree", + "enabled": true, + "fixed": false, + "url": "", + "min": -Infinity, + "description": "", + "error": 0.0019935135505339935, + "value": 0.07198554020129257, + "display_name": "zero_shift", + "@id": "12952738931995263857856455531538461957" }, - "@id": "284371294898928399503916843093403628476" + "@id": "308426280775070954376808434325815651246" }, - "name": "easySample", - "@id": "192914271704940946233612181312397697661" + "@id": "170370158045650421146649192455691065205" }, "experiments": [ [ @@ -3646,15 +3822,15 @@ "experiment_skipped": false, "read_only": false, "project_info": { - "name": "Dy3Al5O12", - "short_description": "neutrons, powder, constant wavelength, G41@LLB", + "name": "1_Dy3Al5O12", + "short_description": "diffraction, powder, 1D", "samples": "Dy3Al5O12", "experiments": "G41@LLB", - "modified": "01.06.2022 16:34" + "modified": "01.02.2023 12:44" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" } -} +} \ No newline at end of file diff --git a/examples/PdCw1d/PbSO4/project.cif b/examples/PdCw1d/PbSO4/project.cif index f0325aa5..f74a81fd 100644 --- a/examples/PdCw1d/PbSO4/project.cif +++ b/examples/PdCw1d/PbSO4/project.cif @@ -1,5 +1,5 @@ -_name PbSO4 -_short_description 'neutrons, powder, constant wavelength, D1A@ILL' -_samples 'PbSO4' -_experiments 'D1A@ILL' -_modified '26.04.2021 12:46' +_name 1_PbSO4 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '01.02.2023 11:36' \ No newline at end of file diff --git a/examples/PdCw1d/PbSO4/project.json b/examples/PdCw1d/PbSO4/project.json index 254c3759..4ccaa322 100644 --- a/examples/PdCw1d/PbSO4/project.json +++ b/examples/PdCw1d/PbSO4/project.json @@ -1,8 +1,9 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "Powder1DCW", "@version": "0.0.1", + "name": "default_job_9999", "phases": { "@module": "easyDiffractionLib.components.phase", "@class": "Phases", @@ -13,244 +14,258 @@ "@module": "easyDiffractionLib.components.phase", "@class": "Phase", "@version": "0.0.1", - "name": "PbSO4", - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "value": "P n m a:abc", - "units": "dimensionless", - "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, - "@id": "190449306832608112257018576936052249392" - }, - "setting": "", - "@id": "289875906032027385427229624731989791491" + "scale": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "name": "scale", + "fixed": false, + "min": 0, + "max": Infinity, + "display_name": "scale", + "value": 1.4472940801719132, + "url": "", + "units": "dimensionless", + "enabled": true, + "error": 0.003946867314042361, + "@id": "184241051716474289906080057386899330994" }, + "enforce_sym": true, + "name": "PbSO4", "cell": { "@module": "easyCrystallography.Components.Lattice", "@class": "PeriodicLattice", "@version": "0.1.0", - "length_a": { + "angle_beta": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "length_a", - "error": 0.0, + "description": "Unit-cell angle of the selected structure in degrees.", + "name": "angle_beta", + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 8.4774, - "@id": "10971425981967737184650235645406766924", - "enabled": true + "display_name": "angle_beta", + "value": 90.0, + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", + "units": "degree", + "enabled": false, + "error": 0.0, + "@id": "159316614088723116855764239164565687147" }, "length_b": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", + "description": "Unit-cell length of the selected structure in angstroms.", "name": "length_b", - "error": 0.0, - "min": 0, - "max": Infinity, "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 5.396, - "@id": "307679075055753684987562388239036674011", - "enabled": true - }, - "length_c": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_c", - "error": 0.0, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", + "display_name": "length_b", + "value": 5.396, "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", "units": "angstrom", - "value": 6.957, - "@id": "43198596658802343767843434680670335454", - "enabled": true + "enabled": true, + "error": 0.0, + "@id": "127022902903757966861354331227007424819" }, "angle_alpha": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", + "description": "Unit-cell angle of the selected structure in degrees.", "name": "angle_alpha", - "error": 0.0, + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", + "display_name": "angle_alpha", + "value": 90.0, "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", "units": "degree", - "value": 90.0, - "@id": "87081486690993477241190035210247325150", - "enabled": false + "enabled": false, + "error": 0.0, + "@id": "263487799820689282413830775163373629733" }, - "angle_beta": { + "angle_gamma": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "angle_beta", - "error": 0.0, + "description": "Unit-cell angle of the selected structure in degrees.", + "name": "angle_gamma", + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", + "display_name": "angle_gamma", + "value": 90.0, "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", "units": "degree", - "value": 90.0, - "@id": "293291295444280922208323006932792085825", - "enabled": false + "enabled": false, + "error": 0.0, + "@id": "332003251538241176911685452881264729216" }, - "angle_gamma": { + "length_a": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "angle_gamma", - "error": 0.0, + "description": "Unit-cell length of the selected structure in angstroms.", + "name": "length_a", + "fixed": true, "min": 0, "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 90.0, - "@id": "139049303085273651432772294294252660995", - "enabled": false + "display_name": "length_a", + "value": 8.4774, + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", + "units": "angstrom", + "enabled": true, + "error": 0.0, + "@id": "10928123199701766750323425093434570942" }, "spacegroup": { "@module": "easyCrystallography.Components.SpaceGroup", "@class": "SpaceGroup", "@version": "0.1.0", - "_space_group_HM_name": { + "space_group_HM_name": { "@module": "easyCore.Objects.Variable", "@class": "Descriptor", "@version": "0.2.2", - "name": "_space_group_HM_name", - "units": "dimensionless", "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", + "name": "hermann_mauguin", + "display_name": "hermann_mauguin", "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", + "value": "P n m a", "enabled": true, - "value": "P n m a:abc", - "@id": "190449306832608112257018576936052249392" + "units": "dimensionless", + "@id": "256391627584886624462412230530477519692" }, - "setting": "", - "@id": "289875906032027385427229624731989791491" + "symmetry_ops": null, + "setting": null, + "@id": "338455205252140480851934160158130313055" + }, + "length_c": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "Unit-cell length of the selected structure in angstroms.", + "name": "length_c", + "fixed": true, + "min": 0, + "max": Infinity, + "display_name": "length_c", + "value": 6.957, + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", + "units": "angstrom", + "enabled": true, + "error": 0.0, + "@id": "246293757309337182504812950953706194580" }, - "@id": "136816189100716218782408723516499062853" + "@id": "197784017228049161824008331934029416327" }, "atoms": { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Atoms", - "@version": "0.0.1", - "name": "atoms", + "@version": "0.1.0", + "name": "from_cif", "data": [ { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Site", - "@version": "0.0.1", + "@version": "0.1.0", + "specie": { + "@module": "easyCrystallography.Components.Specie", + "@class": "Specie", + "@version": "0.1.0", + "description": "A code to identify the atom species occupying this site.", + "name": "specie", + "specie": "Pb", + "display_name": "specie", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_type_symbol.html", + "value": "Pb", + "enabled": true, + "units": "dimensionless", + "@id": "160380320038779550392786167727804841835" + }, "label": { "@module": "easyCore.Objects.Variable", "@class": "Descriptor", "@version": "0.2.2", - "name": "label", - "units": "dimensionless", "description": "A unique identifier for a particular site in the crystal", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_label.html", + "name": "label", "display_name": "label", - "enabled": true, - "value": "Pb", - "@id": "280812622590933144913062010068892618569" - }, - "specie": { - "@module": "easyCrystallography.Components.Specie", - 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b/examples/PdCw1d/Si3N4/project.cif index 13bbab58..824addce 100644 --- a/examples/PdCw1d/Si3N4/project.cif +++ b/examples/PdCw1d/Si3N4/project.cif @@ -1,5 +1,5 @@ -_name 'Si3N4' -_short_description 'neutrons, powder, constant wavelength, multi-phase, 3T2@LLB' -_samples 'Si3N4_alpha, Si3N4_beta' -_experiments '3T2@LLB' -_modified '01.02.2022 10:16' +_name 1_Si3N4 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '02.02.2023 09:21' \ No newline at end of file diff --git a/examples/PdCw1d/Si3N4/project.json b/examples/PdCw1d/Si3N4/project.json index d2ae0637..844975af 100644 --- a/examples/PdCw1d/Si3N4/project.json +++ b/examples/PdCw1d/Si3N4/project.json @@ -1,7 +1,7 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "Powder1DCW", "@version": "0.0.1", "phases": { "@module": "easyDiffractionLib.components.phase", @@ -13,244 +13,128 @@ "@module": 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"minimizer": { "engine": "lmfit", "method": "least_squares" } -} +} \ No newline at end of file diff --git a/examples/PdCw1dPol/Fe3O4/project.cif b/examples/PdCw1dPol/Fe3O4/project.cif index d5588158..8720a971 100644 --- a/examples/PdCw1dPol/Fe3O4/project.cif +++ b/examples/PdCw1dPol/Fe3O4/project.cif @@ -1,5 +1,5 @@ -_name polar_Fe -_short_description 'neutrons, powder, constant wavelength, polarised, 6T2@LLB' -_samples 'Fe3O4' -_experiments 'PolNPD5T' -_modified '30.05.2022 10:53' +_name 1_Fe3O4 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '02.02.2023 09:24' \ No newline at end of file diff --git a/examples/PdCw1dPol/Fe3O4/project.json b/examples/PdCw1dPol/Fe3O4/project.json index cd2dcd8e..04506104 100644 --- a/examples/PdCw1dPol/Fe3O4/project.json +++ b/examples/PdCw1dPol/Fe3O4/project.json @@ -1,7 +1,7 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": 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"url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.0, + "fixed": true, "error": 0.0, + "display_name": "reflex_asymmetry_p1", + "name": "reflex_asymmetry_p1", "min": -Infinity, + "@id": "232262127471100476130386218739981999724" + }, + "reflex_asymmetry_p4": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.0, "fixed": true, - "units": "tesla", + "error": 0.0, + "display_name": "reflex_asymmetry_p4", + "name": "reflex_asymmetry_p4", + "min": -Infinity, + "@id": "37330267017480088826899548181543958390" + }, + "resolution_x": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", "enabled": true, - "value": 5.0, - "@id": "327243244903833287571494630260626405099" + "value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "resolution_x", + "name": "resolution_x", + "min": -Infinity, + "@id": "201285856466351319001020051829090136908" + }, + "resolution_w": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 1.141, + "fixed": true, + "error": 0.0, + "display_name": "resolution_w", + "name": "resolution_w", + "min": -Infinity, + "@id": "278310140617315483068180726254672627276" + }, + "resolution_v": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": -2.983, + "fixed": true, + "error": 0.0, + "display_name": "resolution_v", + "name": "resolution_v", + "min": -Infinity, + "@id": "164571196890805328005008758203169882512" + }, + "wavelength": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "angstrom", + "enabled": true, + "value": 2.4, + "fixed": true, + "error": 0.0, + "display_name": "wavelength", + "name": "wavelength", + "min": -Infinity, + "@id": "286024552237046168458040773973470016597" + }, + "reflex_asymmetry_p3": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "reflex_asymmetry_p3", + "name": "reflex_asymmetry_p3", + "min": -Infinity, + "@id": "176754970490167757649368308579494559684" + }, + "reflex_asymmetry_p2": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.0, + "fixed": true, + "error": 0.0, + "display_name": "reflex_asymmetry_p2", + "name": "reflex_asymmetry_p2", + "min": -Infinity, + "@id": "225457195287541609962606236118600469256" + }, + "resolution_u": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 11.34, + "fixed": true, + "error": 0.0, + "display_name": "resolution_u", + "name": "resolution_u", + "min": -Infinity, + "@id": "208258633333823198767637947520347192364" + }, + "resolution_y": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.404, + "fixed": true, + "error": 0.0, + "display_name": "resolution_y", + "name": "resolution_y", + "min": -Infinity, + "@id": "252859651699041386359521951689197840819" }, - "@id": "185341709827505201720654127519306559377" + "@id": "225932822102640386387477431535892893415" }, - "name": "easySample", - "@id": "293622138492110977593648547185201461939" + "name": "PolNPD5T", + "@id": "2466305015279219025552191337371404115" }, "experiments": [ [ @@ -2882,13 +3099,13 @@ "experiment_skipped": false, "read_only": false, "project_info": { - "name": "Fe3O4", - "short_description": "neutrons, powder, constant wavelength, polarised, 6T2@LLB", + "name": "1_Fe3O4", + "short_description": "diffraction, powder, 1D", "samples": "Fe3O4", "experiments": "PolNPD5T", - "modified": "14.07.2022 16:47" + "modified": "02.02.2023 09:24" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdCw1dPol/Ho2Ti2O7/project.cif b/examples/PdCw1dPol/Ho2Ti2O7/project.cif index 178299c3..ace1a08f 100644 --- a/examples/PdCw1dPol/Ho2Ti2O7/project.cif +++ b/examples/PdCw1dPol/Ho2Ti2O7/project.cif @@ -1,5 +1,5 @@ -_name Ho2Ti2O7 -_short_description 'neutrons, powder, constant wavelength, polarised, VIP@LLB' -_samples 'Ho2Ti2O7' -_experiments 'VIP@LLB-5K5T' -_modified '24.05.2022 09:52' +_name 1_Ho2Ti2O7 +_short_description 'diffraction, powder, 1D' +_samples 'Not loaded' +_experiments 'Not loaded' +_modified '02.02.2023 09:25' \ No newline at end of file diff --git a/examples/PdCw1dPol/Ho2Ti2O7/project.json b/examples/PdCw1dPol/Ho2Ti2O7/project.json index dfdba957..3f8f0568 100644 --- a/examples/PdCw1dPol/Ho2Ti2O7/project.json +++ b/examples/PdCw1dPol/Ho2Ti2O7/project.json @@ -1,7 +1,7 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "PolPowder1DCW", "@version": "0.0.1", "phases": { "@module": "easyDiffractionLib.components.phase", @@ -13,244 +13,128 @@ "@module": "easyDiffractionLib.components.phase", "@class": "Phase", "@version": "0.0.1", - "name": "Ho2Ti2O7", - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "value": "F d -3 m:2", - "units": "dimensionless", - "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, - "@id": "45832899808311063271021704136971292583" - }, - "setting": ":2", - "@id": "245031445966425901703086052906950168998" - }, - "cell": { - "@module": "easyCrystallography.Components.Lattice", - "@class": "PeriodicLattice", - "@version": "0.1.0", - "length_a": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_a", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 10.26697780792768, - "@id": "47580155929507138968021690022228449799", - "enabled": true - }, - "length_b": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_b", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 10.26697780792768, - "@id": "236444933345202377599420803087107110657", - "enabled": false - }, - "length_c": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "length_c", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell length of the selected structure in angstroms.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html", - "units": "angstrom", - "value": 10.26697780792768, - "@id": "54982557182199054024187354345540411985", - "enabled": false - }, - "angle_alpha": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "angle_alpha", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 90.0, - "@id": "205044733017250460721199556355140239598", - "enabled": false - }, - "angle_beta": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "angle_beta", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 90.0, - "@id": "157464487506023704341897973865341422338", - "enabled": false - }, - "angle_gamma": { - "@module": "easyCore.Objects.Variable", - "@class": "Parameter", - "@version": "0.2.2", - "name": "angle_gamma", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, - "description": "Unit-cell angle of the selected structure in degrees.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html", - "units": "degree", - "value": 90.0, - "@id": "24398665905142320772955211890331355969", - "enabled": false - }, - "spacegroup": { - "@module": "easyCrystallography.Components.SpaceGroup", - "@class": "SpaceGroup", - "@version": "0.1.0", - "_space_group_HM_name": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "_space_group_HM_name", - "units": "dimensionless", - "description": "Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html", - "display_name": "_space_group_HM_name", - "enabled": true, - "value": "F d -3 m:2", - "@id": "45832899808311063271021704136971292583" - }, - "setting": ":2", - "@id": "245031445966425901703086052906950168998" - }, - "@id": "277137639097076035371874212927634242689" + "scale": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "description": "", + "url": "", + "max": Infinity, + "units": "dimensionless", + "enabled": true, + "value": 0.028, + "fixed": false, + "error": 0.0, + "display_name": "scale", + "name": "scale", + "min": 0, + "@id": "306567913623384991709373863307095429390" }, + "enforce_sym": true, "atoms": { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Atoms", - "@version": "0.0.1", - "name": "atoms", + "@version": "0.1.0", + "name": "from_cif", "data": [ { - "@module": "easyDiffractionLib.components.site", + "@module": "easyCrystallography.Components.Site", "@class": "Site", - "@version": "0.0.1", - "label": { - "@module": "easyCore.Objects.Variable", - "@class": "Descriptor", - "@version": "0.2.2", - "name": "label", - "units": "dimensionless", - "description": "A unique identifier for a particular site in the crystal", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_label.html", - "display_name": "label", - "enabled": true, - "value": "Ho", - "@id": "22833829637183917740062662309600881031" - }, + "@version": "0.1.0", "specie": { "@module": "easyCrystallography.Components.Specie", "@class": "Specie", "@version": "0.1.0", "specie": "Ho3+", - "value": "Ho3+", + "description": "A code to identify the atom species occupying this site.", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_type_symbol.html", "units": "dimensionless", - "@id": "66915722821639360117383081576881639459" + "enabled": true, + "value": "Ho3+", + "display_name": "specie", + "name": "specie", + "@id": "165355649647016932244355979458514306440" }, - "occupancy": { + "fract_x": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "occupancy", - "error": 0.0, - "min": -Infinity, + "description": "Atom-site coordinate as fractions of the unit cell length.", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html", "max": Infinity, - "fixed": true, - "description": "The fraction of the atom type present at this site.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_occupancy.html", "units": "dimensionless", "enabled": true, - "value": 1.0, - "@id": "180657929093038793415736039091007757773" + "value": 0.5, + "fixed": true, + "error": 0.0, + "display_name": "fract_x", + "name": "fract_x", + "min": -Infinity, + "@id": "204872252298949272087171629427903569751" }, - "fract_x": { + "fract_y": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "fract_x", - "error": 0.0, - "min": -Infinity, - "max": Infinity, - "fixed": true, "description": "Atom-site coordinate as fractions of the unit cell length.", "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html", + "max": Infinity, "units": "dimensionless", "enabled": true, "value": 0.5, - "@id": "704788359798398541195794380804757606" + "fixed": true, + "error": 0.0, + "display_name": "fract_y", + "name": "fract_y", + "min": -Infinity, + "@id": 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"units": "dimensionless", + "enabled": true, + "value": "Ho", + "name": "label", + "display_name": "label", + "@id": "259145842948861909222934120702441967900" + }, + "occupancy": { "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "fract_z", - "error": 0.0, - "min": -Infinity, + "description": "The fraction of the atom type present at this site.", + "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_occupancy.html", "max": Infinity, - "fixed": true, - "description": "Atom-site coordinate as fractions of the unit cell length.", - "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html", "units": "dimensionless", "enabled": true, - "value": 0.5, - "@id": "289889881499193241194982387018725694177" + "value": 1.0, + "fixed": true, + "error": 0.0, + "display_name": "occupancy", + "name": "occupancy", + "min": -Infinity, + "@id": "313677526326973325480809824328262559059" }, "adp": { "@module": "easyCrystallography.Components.AtomicDisplacement", @@ -260,14 +144,14 @@ "@module": "easyCore.Objects.Variable", "@class": "Descriptor", "@version": "0.2.2", - "name": "adp_type", - "units": "dimensionless", "description": "", "url": "", - "display_name": "adp_type", + "units": "dimensionless", "enabled": true, "value": "Uiso", - "@id": "305336835235075089281602039468013355348" + "name": "adp_type", + "display_name": "adp_type", + "@id": "181284233324696317797842233106104198802" }, "adp_class": { "@module": "easyCrystallography.Components.AtomicDisplacement", @@ -277,21 +161,22 @@ "@module": "easyCore.Objects.Variable", "@class": "Parameter", "@version": "0.2.2", - "name": "Uiso", - "error": 0.0, - "min": 0, - "max": Infinity, - "fixed": true, "description": "The standard anisotropic atomic displacement components in angstroms squared which appear in the structure-factor term.", "url": "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_U_iso_or_equiv.html", + "max": Infinity, "units": "angstrom ** 2", "enabled": true, "value": 0.0, - "@id": "39184466786436495981019823414430642878" + "fixed": true, + "error": 0.0, + "display_name": "Uiso", + "name": "Uiso", + "min": 0, + "@id": "112394476384409053214474181854037082058" }, - "@id": "169031883910054668073104877987320886012" + "@id": "295144631345828896256753418947727283106" }, - "@id": "307928010227974961879271651466458856543" + "@id": "134953731154404947799941719628616618760" }, "msp": { "@module": "easyCrystallography.Components.Susceptibility", @@ -301,204 +186,225 @@ "@module": "easyCore.Objects.Variable", "@class": "Descriptor", "@version": "0.2.2", - "name": "msp_type", - "units": "dimensionless", - "description": "A standard code used to describe the type of magnetic susceptibility parameters used for the site.", + "description": "", "url": "", - "display_name": "msp_type", + "units": 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"hermann_mauguin", + "name": "hermann_mauguin", + "value": "I 21 3", + "@id": "184192339844650286889149498584146743665" + }, + "@id": "239326881226140108507639699780568197290" + }, + "@id": "104774114122550677473436219930247156758" + } + ], + "@id": "69793042731536847873676844488719850800" }, - "name": "easySample", - "@id": "64335324051102266841160194005536284735" + "@id": "210960849760300111511477622926602006946" }, "experiments": [ [ @@ -18300,13 +18386,13 @@ "experiment_skipped": false, "read_only": false, "project_info": { - "name": "Na2Ca3Al2F14", - "short_description": "neutrons, powder, time-of-flight, Osiris@ISIS", + "name": "Example Project", + "short_description": "diffraction, powder, 1D", "samples": "Na2Ca3Al2F14", "experiments": "Osiris@ISIS", - "modified": "25.08.2021 14:05" + "modified": "01.02.2023 14:49" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" From 10bb59b2b96c70227da793f7359e1fafe4588ff0 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 3 Feb 2023 16:36:04 +0100 Subject: [PATCH 30/50] Update examples with proper names and readonly status. Fix job interface update --- easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml | 6 ++++-- .../Gui/Resources/Examples/CeCuAl3/project.json | 6 +++--- .../Gui/Resources/Examples/Co2SiO4/project.json | 6 +++--- .../Gui/Resources/Examples/Dy3Al5O12/project.json | 6 +++--- .../Gui/Resources/Examples/Fe3O4/project.json | 6 +++--- .../Gui/Resources/Examples/Ho2Ti2O7/project.json | 6 +++--- .../Gui/Resources/Examples/Na2Ca3Al2F14/project.json | 4 ++-- .../Gui/Resources/Examples/PbSO4/project.json | 6 +++--- .../Gui/Resources/Examples/Si3N4/project.json | 6 +++--- easyDiffractionApp/Logic/Experiment.py | 2 +- easyDiffractionApp/Logic/Phase.py | 2 +- 11 files changed, 29 insertions(+), 27 deletions(-) diff --git a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml index 6a4cd5db..e9b7b313 100644 --- a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml @@ -20,7 +20,8 @@ EaComponents.SideBarColumn { EaElements.GroupBox { title: qsTr("Create report") - enabled: !ExGlobals.Constants.proxy.project.readOnly + // enabled: !ExGlobals.Constants.proxy.project.readOnly + enabled: true collapsible: false last: true @@ -40,7 +41,8 @@ EaComponents.SideBarColumn { EaElements.GroupBox { title: qsTr("Export report") - enabled: !ExGlobals.Constants.proxy.project.readOnly + // enabled: !ExGlobals.Constants.proxy.project.readOnly + enabled: true collapsible: false last: true diff --git a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json index 9fb1d927..c5fc30c3 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json @@ -12836,9 +12836,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_CeCuAl3", + "name": "CeCuAl3", "short_description": "diffraction, powder, 1D", "samples": "CeCuAl3", "experiments": "data", @@ -12849,4 +12849,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json index a7ed3c58..7536ba5a 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json @@ -6071,9 +6071,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Co2SiO4", + "name": "Co2SiO4", "short_description": "diffraction, powder, 1D", "samples": "Co2SiO4", "experiments": "D20@ILL", @@ -6084,4 +6084,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json index 09d61a44..54ff37d7 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json @@ -3820,9 +3820,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Dy3Al5O12", + "name": "Dy3Al5O12", "short_description": "diffraction, powder, 1D", "samples": "Dy3Al5O12", "experiments": "G41@LLB", @@ -3833,4 +3833,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json index 04506104..a50140cc 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json @@ -3097,9 +3097,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Fe3O4", + "name": "Fe3O4", "short_description": "diffraction, powder, 1D", "samples": "Fe3O4", "experiments": "PolNPD5T", @@ -3110,4 +3110,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json index 3f8f0568..1ea6799b 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json @@ -3794,9 +3794,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Ho2Ti2O7", + "name": "Ho2Ti2O7", "short_description": "diffraction, powder, 1D", "samples": "Ho2Ti2O7", "experiments": "VIP@LLB-5K5T", @@ -3807,4 +3807,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json index dc9111e3..16497bdd 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json @@ -18384,9 +18384,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "Example Project", + "name": "Na2Ca3Al2F14", "short_description": "diffraction, powder, 1D", "samples": "Na2Ca3Al2F14", "experiments": "Osiris@ISIS", diff --git a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json index 4ccaa322..fb79889e 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json @@ -10256,9 +10256,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_PbSO4", + "name": "PbSO4", "short_description": "diffraction, powder, 1D", "samples": "PbSO4", "experiments": "D1A@ILL", @@ -10269,4 +10269,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json index 844975af..8e345cb6 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json @@ -9633,9 +9633,9 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Si3N4", + "name": "Si3N4", "short_description": "diffraction, powder, 1D", "samples": "Si3N4_alpha", "experiments": "3T2@LLB", @@ -9646,4 +9646,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index ceee9a97..9cdc4d41 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -63,6 +63,7 @@ def _loadExperimentCif(self, file_url): # job name from file name job_name = pathlib.Path(file_path).stem ds, job = get_job_from_file(file_path, job_name, phases=self.parent.phases(), interface=self._interface) + job.from_cif_file(file_path, experiment_name=job_name) # Update job on sample self.parent.l_sample._sample = job @@ -93,7 +94,6 @@ def _loadExperimentCif(self, file_url): data.yb = np.zeros(len(data.y)) data.eb = np.zeros(len(data.e)) self.spin_polarized = False - self.setPolarized(self.spin_polarized) return data def _loadExperimentData(self, file_url): diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index c6d2b26c..79d51722 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -94,6 +94,7 @@ def _onPhaseAdded(self): self.phases.name = 'Phases' name = self.phases[self._current_phase_index].name self.updateProjectInfo.emit(('samples', name)) + self.parent.sample().interface = self._interface def currentCrystalSystem(self): phases = self.phases @@ -219,7 +220,6 @@ def currentSpaceGroupSetting(self): settings = self._spaceGroupSettingList() current_setting = phases[self._current_phase_index].spacegroup.space_group_HM_name.raw_value # noqa: E501 - # current_setting = phases[self._current_phase_index].spacegroup.hermann_mauguin # noqa: E501 for setting in settings: if current_setting in setting: return settings.index(setting) From 2c2d4295fda6bee2cc924691f4d222280c7a205c Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 6 Feb 2023 13:56:51 +0100 Subject: [PATCH 31/50] Updated example files with correct strings. Fixed issue of experiment not updating correctly on cif experiment load --- .../Resources/Examples/CeCuAl3/project.cif | 10 +- .../Resources/Examples/CeCuAl3/project.json | 4 +- .../Resources/Examples/Co2SiO4/project.cif | 10 +- .../Resources/Examples/Co2SiO4/project.json | 2 +- .../Resources/Examples/Dy3Al5O12/project.cif | 10 +- .../Resources/Examples/Dy3Al5O12/project.json | 2 +- .../Gui/Resources/Examples/Fe3O4/project.cif | 10 +- .../Gui/Resources/Examples/Fe3O4/project.json | 2 +- .../Resources/Examples/Ho2Ti2O7/project.cif | 10 +- .../Resources/Examples/Ho2Ti2O7/project.json | 2 +- .../Examples/Na2Ca3Al2F14/project.cif | 10 +- .../Examples/Na2Ca3Al2F14/project.json | 2 +- .../Gui/Resources/Examples/PbSO4/project.cif | 10 +- .../Gui/Resources/Examples/PbSO4/project.json | 2 +- .../Gui/Resources/Examples/Si3N4/project.cif | 10 +- .../Gui/Resources/Examples/Si3N4/project.json | 2 +- easyDiffractionApp/Logic/Experiment.py | 43 +- easyDiffractionApp/Logic/Project.py | 4 +- examples/PdCw1d/Co2SiO4/project.cif | 10 +- examples/PdCw1d/Co2SiO4/project.json | 8 +- examples/PdCw1d/Dy3Al5O12/project.cif | 10 +- examples/PdCw1d/Dy3Al5O12/project.json | 8 +- examples/PdCw1d/La0.5Ba0.5CoO3/project.cif | 8 +- examples/PdCw1d/La0.5Ba0.5CoO3/project.json | 2073 +++++++++-------- examples/PdCw1d/PbSO4/project.cif | 10 +- examples/PdCw1d/PbSO4/project.json | 8 +- examples/PdCw1d/Si3N4/project.cif | 10 +- examples/PdCw1d/Si3N4/project.json | 8 +- examples/PdCw1dPol/Fe3O4/project.cif | 10 +- examples/PdCw1dPol/Fe3O4/project.json | 8 +- examples/PdCw1dPol/Ho2Ti2O7/project.cif | 10 +- examples/PdCw1dPol/Ho2Ti2O7/project.json | 8 +- examples/PdTof1d/CeCuAl3/project.cif | 10 +- examples/PdTof1d/CeCuAl3/project.json | 10 +- examples/PdTof1d/Na2Ca3Al2F14/project.cif | 10 +- examples/PdTof1d/Na2Ca3Al2F14/project.json | 6 +- 36 files changed, 1246 insertions(+), 1124 deletions(-) diff --git a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif index c3ec6b5b..7c662197 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.cif @@ -1,5 +1,5 @@ -_name 1_CeCuAl3 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 12:53' \ No newline at end of file +_name CeCuAl3 +_short_description 'neutrons, powder, time-of-flight, Polaris@ISIS' +_samples CeCuAl3 +_experiments Polaris@ISIS +_modified '01.06.2022 17:37' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json index c5fc30c3..2fcf4d3b 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json @@ -12839,9 +12839,9 @@ "read_only": true, "project_info": { "name": "CeCuAl3", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, time-of-flight, Polaris@ISIS", "samples": "CeCuAl3", - "experiments": "data", + "experiments": "Polaris@ISIS", "modified": "01.02.2023 14:23" }, "interface": "CrysPyV2", diff --git a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.cif index d0979858..57a9d2e6 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.cif @@ -1,5 +1,5 @@ -_name 1_Co2SiO4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 11:56' \ No newline at end of file +_name Co2SiO4 +_short_description 'neutrons, powder, constant wavelength, D20@ILL' +_samples 'Co2SiO4' +_experiments 'D20@ILL' +_modified '26.04.2021 17:46' diff --git a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json index 7536ba5a..84d7bd22 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json @@ -6074,7 +6074,7 @@ "read_only": true, "project_info": { "name": "Co2SiO4", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, constant wavelength, D20@ILL", "samples": "Co2SiO4", "experiments": "D20@ILL", "modified": "01.02.2023 11:56" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.cif index 97f2fd84..94bca08e 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.cif @@ -1,5 +1,5 @@ -_name 1_Dy3Al5O12 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 12:03' \ No newline at end of file +_name Dy3Al5O12 +_short_description 'neutrons, powder, constant wavelength, G41@LLB' +_samples 'Dy3Al5O12' +_experiments 'G41@LLB' +_modified '26.04.2021 20:07' diff --git a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json index 54ff37d7..5a1d05fd 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json @@ -3823,7 +3823,7 @@ "read_only": true, "project_info": { "name": "Dy3Al5O12", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, constant wavelength, G41@LLB", "samples": "Dy3Al5O12", "experiments": "G41@LLB", "modified": "01.02.2023 12:44" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif index 8720a971..7e1c38fe 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.cif @@ -1,5 +1,5 @@ -_name 1_Fe3O4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '02.02.2023 09:24' \ No newline at end of file +_name Fe3O4 +_short_description 'neutrons, powder, constant wavelength, polarised, 6T2@LLB' +_samples Fe3O4 +_experiments PolNPD5T +_modified '14.07.2022 16:47' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json index a50140cc..49d6c836 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json @@ -3100,7 +3100,7 @@ "read_only": true, "project_info": { "name": "Fe3O4", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, constant wavelength, polarised, 6T2@LLB", "samples": "Fe3O4", "experiments": "PolNPD5T", "modified": "02.02.2023 09:24" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif index ace1a08f..178299c3 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.cif @@ -1,5 +1,5 @@ -_name 1_Ho2Ti2O7 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '02.02.2023 09:25' \ No newline at end of file +_name Ho2Ti2O7 +_short_description 'neutrons, powder, constant wavelength, polarised, VIP@LLB' +_samples 'Ho2Ti2O7' +_experiments 'VIP@LLB-5K5T' +_modified '24.05.2022 09:52' diff --git a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json index 1ea6799b..8dbd4440 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json @@ -3797,7 +3797,7 @@ "read_only": true, "project_info": { "name": "Ho2Ti2O7", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, constant wavelength, polarised, VIP@LLB", "samples": "Ho2Ti2O7", "experiments": "VIP@LLB-5K5T", "modified": "02.02.2023 09:25" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif index c7e7b612..b4931407 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.cif @@ -1,5 +1,5 @@ -_name 1_Na2Ca3Al2F14 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 14:46' \ No newline at end of file +_name Na2Ca3Al2F14 +_short_description 'neutrons, powder, time-of-flight, Osiris@ISIS' +_samples Na2Ca3Al2F14 +_experiments Osiris@ISIS +_modified '25.08.2021 14:05' \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json index 16497bdd..ac5cd7cd 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json @@ -18387,7 +18387,7 @@ "read_only": true, "project_info": { "name": "Na2Ca3Al2F14", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, time-of-flight, Osiris@ISIS", "samples": "Na2Ca3Al2F14", "experiments": "Osiris@ISIS", "modified": "01.02.2023 14:49" diff --git a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif index f74a81fd..f0325aa5 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.cif @@ -1,5 +1,5 @@ -_name 1_PbSO4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 11:36' \ No newline at end of file +_name PbSO4 +_short_description 'neutrons, powder, constant wavelength, D1A@ILL' +_samples 'PbSO4' +_experiments 'D1A@ILL' +_modified '26.04.2021 12:46' diff --git a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json index fb79889e..0beb17fd 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json @@ -10259,7 +10259,7 @@ "read_only": true, "project_info": { "name": "PbSO4", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, constant wavelength, D1A", "samples": "PbSO4", "experiments": "D1A@ILL", "modified": "01.02.2023 11:36" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif index 824addce..13bbab58 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif +++ b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.cif @@ -1,5 +1,5 @@ -_name 1_Si3N4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '02.02.2023 09:21' \ No newline at end of file +_name 'Si3N4' +_short_description 'neutrons, powder, constant wavelength, multi-phase, 3T2@LLB' +_samples 'Si3N4_alpha, Si3N4_beta' +_experiments '3T2@LLB' +_modified '01.02.2022 10:16' diff --git a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json index 8e345cb6..3ebeb07e 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json @@ -9636,7 +9636,7 @@ "read_only": true, "project_info": { "name": "Si3N4", - "short_description": "diffraction, powder, 1D", + "short_description": "neutrons, powder, constant wavelength, multi-phase, 3T2@LLB", "samples": "Si3N4_alpha", "experiments": "3T2@LLB", "modified": "02.02.2023 09:21" diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index 9cdc4d41..4648b99d 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -60,9 +60,30 @@ def _loadExperimentCif(self, file_url): file_path = generalizePath(file_url) block = cif.read(file_path).sole_block() + data = self.parent.experiments()[0] + # Polarized case + data.x = np.fromiter(block.find_loop("_pd_meas_2theta"), float) + data.y = np.fromiter(block.find_loop("_pd_meas_intensity_up"), float) + data.e = np.fromiter(block.find_loop("_pd_meas_intensity_up_sigma"), float) + data.yb = np.fromiter(block.find_loop("_pd_meas_intensity_down"), float) + data.eb = np.fromiter(block.find_loop("_pd_meas_intensity_down_sigma"), float) + #self.spin_polarized = True + spin_polarized = True + # Unpolarized case + if not np.any(data.y): + data.x = np.fromiter(block.find_loop("_pd_meas_2theta"), float) + data.y = np.fromiter(block.find_loop("_pd_meas_intensity"), float) + data.e = np.fromiter(block.find_loop("_pd_meas_intensity_sigma"), float) + data.yb = np.zeros(len(data.y)) + data.eb = np.zeros(len(data.e)) + #self.spin_polarized = False + spin_polarized = False + # setting spin polarization needs to be done first, before experiment is loaded + self.setPolarized(spin_polarized) + # job name from file name job_name = pathlib.Path(file_path).stem - ds, job = get_job_from_file(file_path, job_name, phases=self.parent.phases(), interface=self._interface) + _, job = get_job_from_file(file_path, job_name, phases=self.parent.phases(), interface=self._interface) job.from_cif_file(file_path, experiment_name=job_name) # Update job on sample @@ -76,24 +97,6 @@ def _loadExperimentCif(self, file_url): if phase_label in sample_phase_labels: self.parent.setPhaseScale(phase_label, phase_scale) - # Get data - # TODO: reuse `ds` since it already contains the data - data = self.parent.experiments()[0] - # Polarized case - data.x = np.fromiter(block.find_loop("_pd_meas_2theta"), float) - data.y = np.fromiter(block.find_loop("_pd_meas_intensity_up"), float) - data.e = np.fromiter(block.find_loop("_pd_meas_intensity_up_sigma"), float) - data.yb = np.fromiter(block.find_loop("_pd_meas_intensity_down"), float) - data.eb = np.fromiter(block.find_loop("_pd_meas_intensity_down_sigma"), float) - self.spin_polarized = True - # Unpolarized case - if not np.any(data.y): - data.x = np.fromiter(block.find_loop("_pd_meas_2theta"), float) - data.y = np.fromiter(block.find_loop("_pd_meas_intensity"), float) - data.e = np.fromiter(block.find_loop("_pd_meas_intensity_sigma"), float) - data.yb = np.zeros(len(data.y)) - data.eb = np.zeros(len(data.e)) - self.spin_polarized = False return data def _loadExperimentData(self, file_url): @@ -102,7 +105,7 @@ def _loadExperimentData(self, file_url): job_name = pathlib.Path(file_path).stem data = self.parent.experiments()[0] - # TOD: figure out how to tell ToF from CW + # TODO: figure out how to tell ToF from CW try: data.x, data.y, data.e, data.yb, data.eb = np.loadtxt(file_path, unpack=True) self.setPolarized(True) diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index b000ee49..6dbc36ce 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -105,7 +105,9 @@ def projectExamplesAsXml(self): {"name": "Fe3O4", "description": "neutrons, powder, constant wavelength, polarised, 6T2@LLB", "path": "../Resources/Examples/Fe3O4/project.json"}, {"name": "Ho2Ti2O7", "description": "neutrons, powder, constant wavelength, polarised, VIP@LLB", - "path": "../Resources/Examples/Ho2Ti2O7/project.json"} + "path": "../Resources/Examples/Ho2Ti2O7/project.json"}, + {"name": "La0.5Ba0.5CoO3", "description": "neutrons, powder, constant wavelength, HRPT@PSI", + "path": "../Resources/Examples/La0.5Ba0.5CoO3/project.json"} ]} # XMLSerializer doesn't currently handle lists. xml = XMLSerializer().encode(model, data_only=True) diff --git a/examples/PdCw1d/Co2SiO4/project.cif b/examples/PdCw1d/Co2SiO4/project.cif index d0979858..57a9d2e6 100644 --- a/examples/PdCw1d/Co2SiO4/project.cif +++ b/examples/PdCw1d/Co2SiO4/project.cif @@ -1,5 +1,5 @@ -_name 1_Co2SiO4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 11:56' \ No newline at end of file +_name Co2SiO4 +_short_description 'neutrons, powder, constant wavelength, D20@ILL' +_samples 'Co2SiO4' +_experiments 'D20@ILL' +_modified '26.04.2021 17:46' diff --git a/examples/PdCw1d/Co2SiO4/project.json b/examples/PdCw1d/Co2SiO4/project.json index a7ed3c58..84d7bd22 100644 --- a/examples/PdCw1d/Co2SiO4/project.json +++ b/examples/PdCw1d/Co2SiO4/project.json @@ -6071,10 +6071,10 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Co2SiO4", - "short_description": "diffraction, powder, 1D", + "name": "Co2SiO4", + "short_description": "neutrons, powder, constant wavelength, D20@ILL", "samples": "Co2SiO4", "experiments": "D20@ILL", "modified": "01.02.2023 11:56" @@ -6084,4 +6084,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdCw1d/Dy3Al5O12/project.cif b/examples/PdCw1d/Dy3Al5O12/project.cif index 97f2fd84..94bca08e 100644 --- a/examples/PdCw1d/Dy3Al5O12/project.cif +++ b/examples/PdCw1d/Dy3Al5O12/project.cif @@ -1,5 +1,5 @@ -_name 1_Dy3Al5O12 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 12:03' \ No newline at end of file +_name Dy3Al5O12 +_short_description 'neutrons, powder, constant wavelength, G41@LLB' +_samples 'Dy3Al5O12' +_experiments 'G41@LLB' +_modified '26.04.2021 20:07' diff --git a/examples/PdCw1d/Dy3Al5O12/project.json b/examples/PdCw1d/Dy3Al5O12/project.json index 09d61a44..5a1d05fd 100644 --- a/examples/PdCw1d/Dy3Al5O12/project.json +++ b/examples/PdCw1d/Dy3Al5O12/project.json @@ -3820,10 +3820,10 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Dy3Al5O12", - "short_description": "diffraction, powder, 1D", + "name": "Dy3Al5O12", + "short_description": "neutrons, powder, constant wavelength, G41@LLB", "samples": "Dy3Al5O12", "experiments": "G41@LLB", "modified": "01.02.2023 12:44" @@ -3833,4 +3833,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdCw1d/La0.5Ba0.5CoO3/project.cif b/examples/PdCw1d/La0.5Ba0.5CoO3/project.cif index 3d274956..4a531192 100644 --- a/examples/PdCw1d/La0.5Ba0.5CoO3/project.cif +++ b/examples/PdCw1d/La0.5Ba0.5CoO3/project.cif @@ -1,5 +1,5 @@ -_name La0.5Ba0.5Co0.5O3 +_name La0.5Ba0.5CoO3 _short_description 'neutrons, powder, constant wavelength, HRPT@PSI' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '28.07.2022 16:40' +_samples 'LBCO' +_experiments 'HRPT@PSI' +_modified '06.02.2023 11:09' diff --git a/examples/PdCw1d/La0.5Ba0.5CoO3/project.json b/examples/PdCw1d/La0.5Ba0.5CoO3/project.json index 809167b4..163d95ca 100644 --- a/examples/PdCw1d/La0.5Ba0.5CoO3/project.json +++ b/examples/PdCw1d/La0.5Ba0.5CoO3/project.json @@ -1,655 +1,566 @@ { "sample": { - "@module": "easyDiffractionLib.sample", - "@class": "Sample", + "@module": "easyDiffractionLib.Jobs", + "@class": "Powder1DCW", "@version": "0.0.1", - "phases": { - "@module": "easyDiffractionLib.components.phase", - "@class": "Phases", + "pattern": { + "@module": 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"error": 0.0, + "enabled": true, + "@id": "140813955559462866153178953821791995480" + }, + "reflex_asymmetry_p4": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "min": -Infinity, + "description": "", + "display_name": "reflex_asymmetry_p4", + "units": "dimensionless", + "url": "", + "value": 0.0, + "max": Infinity, + "name": "reflex_asymmetry_p4", + "fixed": true, + "error": 0.0, + "enabled": true, + "@id": "310431685648879724464426907318781944878" + }, + "resolution_x": { + "@module": "easyCore.Objects.Variable", + "@class": "Parameter", + "@version": "0.2.2", + "min": -Infinity, + "description": "", + "display_name": "resolution_x", + "units": "dimensionless", + "url": "", + "value": 0.0, + "max": Infinity, + "name": "resolution_x", + "fixed": true, + "error": 0.0, + "enabled": true, + "@id": "193015415301256361173347616271298866886" }, - "@id": "47302681712122373021084173714006114884" + "@id": "53625013700411991194786956799592992581" }, - "name": "easySample", - "@id": "293042574059455390773955230264614998360" + "name": "HRPT@PSI", + "@id": "52005834091837506394690856482877471610" }, "experiments": [ [ @@ -10560,17 +10677,17 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { "name": "La0.5Ba0.5CoO3", "short_description": "neutrons, powder, constant wavelength, HRPT@PSI", "samples": "LBCO", "experiments": "HRPT@PSI", - "modified": "10.08.2022 15:02" + "modified": "06.02.2023 11:09" }, - "interface": "CrysPy", + "interface": "CrysPyV2", "minimizer": { "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdCw1d/PbSO4/project.cif b/examples/PdCw1d/PbSO4/project.cif index f74a81fd..f0325aa5 100644 --- a/examples/PdCw1d/PbSO4/project.cif +++ b/examples/PdCw1d/PbSO4/project.cif @@ -1,5 +1,5 @@ -_name 1_PbSO4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 11:36' \ No newline at end of file +_name PbSO4 +_short_description 'neutrons, powder, constant wavelength, D1A@ILL' +_samples 'PbSO4' +_experiments 'D1A@ILL' +_modified '26.04.2021 12:46' diff --git a/examples/PdCw1d/PbSO4/project.json b/examples/PdCw1d/PbSO4/project.json index 4ccaa322..0beb17fd 100644 --- a/examples/PdCw1d/PbSO4/project.json +++ b/examples/PdCw1d/PbSO4/project.json @@ -10256,10 +10256,10 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_PbSO4", - "short_description": "diffraction, powder, 1D", + "name": "PbSO4", + "short_description": "neutrons, powder, constant wavelength, D1A", "samples": "PbSO4", "experiments": "D1A@ILL", "modified": "01.02.2023 11:36" @@ -10269,4 +10269,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdCw1d/Si3N4/project.cif b/examples/PdCw1d/Si3N4/project.cif index 824addce..13bbab58 100644 --- a/examples/PdCw1d/Si3N4/project.cif +++ b/examples/PdCw1d/Si3N4/project.cif @@ -1,5 +1,5 @@ -_name 1_Si3N4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '02.02.2023 09:21' \ No newline at end of file +_name 'Si3N4' +_short_description 'neutrons, powder, constant wavelength, multi-phase, 3T2@LLB' +_samples 'Si3N4_alpha, Si3N4_beta' +_experiments '3T2@LLB' +_modified '01.02.2022 10:16' diff --git a/examples/PdCw1d/Si3N4/project.json b/examples/PdCw1d/Si3N4/project.json index 844975af..3ebeb07e 100644 --- a/examples/PdCw1d/Si3N4/project.json +++ b/examples/PdCw1d/Si3N4/project.json @@ -9633,10 +9633,10 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Si3N4", - "short_description": "diffraction, powder, 1D", + "name": "Si3N4", + "short_description": "neutrons, powder, constant wavelength, multi-phase, 3T2@LLB", "samples": "Si3N4_alpha", "experiments": "3T2@LLB", "modified": "02.02.2023 09:21" @@ -9646,4 +9646,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdCw1dPol/Fe3O4/project.cif b/examples/PdCw1dPol/Fe3O4/project.cif index 8720a971..7e1c38fe 100644 --- a/examples/PdCw1dPol/Fe3O4/project.cif +++ b/examples/PdCw1dPol/Fe3O4/project.cif @@ -1,5 +1,5 @@ -_name 1_Fe3O4 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '02.02.2023 09:24' \ No newline at end of file +_name Fe3O4 +_short_description 'neutrons, powder, constant wavelength, polarised, 6T2@LLB' +_samples Fe3O4 +_experiments PolNPD5T +_modified '14.07.2022 16:47' \ No newline at end of file diff --git a/examples/PdCw1dPol/Fe3O4/project.json b/examples/PdCw1dPol/Fe3O4/project.json index 04506104..49d6c836 100644 --- a/examples/PdCw1dPol/Fe3O4/project.json +++ b/examples/PdCw1dPol/Fe3O4/project.json @@ -3097,10 +3097,10 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Fe3O4", - "short_description": "diffraction, powder, 1D", + "name": "Fe3O4", + "short_description": "neutrons, powder, constant wavelength, polarised, 6T2@LLB", "samples": "Fe3O4", "experiments": "PolNPD5T", "modified": "02.02.2023 09:24" @@ -3110,4 +3110,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdCw1dPol/Ho2Ti2O7/project.cif b/examples/PdCw1dPol/Ho2Ti2O7/project.cif index ace1a08f..178299c3 100644 --- a/examples/PdCw1dPol/Ho2Ti2O7/project.cif +++ b/examples/PdCw1dPol/Ho2Ti2O7/project.cif @@ -1,5 +1,5 @@ -_name 1_Ho2Ti2O7 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '02.02.2023 09:25' \ No newline at end of file +_name Ho2Ti2O7 +_short_description 'neutrons, powder, constant wavelength, polarised, VIP@LLB' +_samples 'Ho2Ti2O7' +_experiments 'VIP@LLB-5K5T' +_modified '24.05.2022 09:52' diff --git a/examples/PdCw1dPol/Ho2Ti2O7/project.json b/examples/PdCw1dPol/Ho2Ti2O7/project.json index 3f8f0568..8dbd4440 100644 --- a/examples/PdCw1dPol/Ho2Ti2O7/project.json +++ b/examples/PdCw1dPol/Ho2Ti2O7/project.json @@ -3794,10 +3794,10 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_Ho2Ti2O7", - "short_description": "diffraction, powder, 1D", + "name": "Ho2Ti2O7", + "short_description": "neutrons, powder, constant wavelength, polarised, VIP@LLB", "samples": "Ho2Ti2O7", "experiments": "VIP@LLB-5K5T", "modified": "02.02.2023 09:25" @@ -3807,4 +3807,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdTof1d/CeCuAl3/project.cif b/examples/PdTof1d/CeCuAl3/project.cif index c3ec6b5b..7c662197 100644 --- a/examples/PdTof1d/CeCuAl3/project.cif +++ b/examples/PdTof1d/CeCuAl3/project.cif @@ -1,5 +1,5 @@ -_name 1_CeCuAl3 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 12:53' \ No newline at end of file +_name CeCuAl3 +_short_description 'neutrons, powder, time-of-flight, Polaris@ISIS' +_samples CeCuAl3 +_experiments Polaris@ISIS +_modified '01.06.2022 17:37' \ No newline at end of file diff --git a/examples/PdTof1d/CeCuAl3/project.json b/examples/PdTof1d/CeCuAl3/project.json index 9fb1d927..2fcf4d3b 100644 --- a/examples/PdTof1d/CeCuAl3/project.json +++ b/examples/PdTof1d/CeCuAl3/project.json @@ -12836,12 +12836,12 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "1_CeCuAl3", - "short_description": "diffraction, powder, 1D", + "name": "CeCuAl3", + "short_description": "neutrons, powder, time-of-flight, Polaris@ISIS", "samples": "CeCuAl3", - "experiments": "data", + "experiments": "Polaris@ISIS", "modified": "01.02.2023 14:23" }, "interface": "CrysPyV2", @@ -12849,4 +12849,4 @@ "engine": "lmfit", "method": "least_squares" } -} \ No newline at end of file +} diff --git a/examples/PdTof1d/Na2Ca3Al2F14/project.cif b/examples/PdTof1d/Na2Ca3Al2F14/project.cif index c7e7b612..b4931407 100644 --- a/examples/PdTof1d/Na2Ca3Al2F14/project.cif +++ b/examples/PdTof1d/Na2Ca3Al2F14/project.cif @@ -1,5 +1,5 @@ -_name 1_Na2Ca3Al2F14 -_short_description 'diffraction, powder, 1D' -_samples 'Not loaded' -_experiments 'Not loaded' -_modified '01.02.2023 14:46' \ No newline at end of file +_name Na2Ca3Al2F14 +_short_description 'neutrons, powder, time-of-flight, Osiris@ISIS' +_samples Na2Ca3Al2F14 +_experiments Osiris@ISIS +_modified '25.08.2021 14:05' \ No newline at end of file diff --git a/examples/PdTof1d/Na2Ca3Al2F14/project.json b/examples/PdTof1d/Na2Ca3Al2F14/project.json index dc9111e3..ac5cd7cd 100644 --- a/examples/PdTof1d/Na2Ca3Al2F14/project.json +++ b/examples/PdTof1d/Na2Ca3Al2F14/project.json @@ -18384,10 +18384,10 @@ ] ], "experiment_skipped": false, - "read_only": false, + "read_only": true, "project_info": { - "name": "Example Project", - "short_description": "diffraction, powder, 1D", + "name": "Na2Ca3Al2F14", + "short_description": "neutrons, powder, time-of-flight, Osiris@ISIS", "samples": "Na2Ca3Al2F14", "experiments": "Osiris@ISIS", "modified": "01.02.2023 14:49" From e93eeb6cd9464125cf7dd45d1b2d2c06c7116b51 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 8 Feb 2023 11:59:55 +0100 Subject: [PATCH 32/50] Don't write empty experiment on project save --- easyDiffractionApp/Logic/Project.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index 6dbc36ce..ad3d7faa 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -227,7 +227,8 @@ def saveProject(self): descr = { 'sample': self.parent.getSampleAsDict() } - descr['experiments'] = self.parent.getExperiments() + if not self.parent.isExperimentSkipped(): + descr['experiments'] = self.parent.getExperiments() descr['experiment_skipped'] = self.parent.isExperimentSkipped() descr['read_only'] = self._read_only From 49f800e0416eb7bafab3823c9a3a8e534314737a Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 10 Feb 2023 10:38:57 +0100 Subject: [PATCH 33/50] Added the LaBaCoO3 example --- .../La0.5Ba0.5CoO3/experiments/HRPT@PSI.cif | 3138 +++++ .../Examples/La0.5Ba0.5CoO3/project.cif | 5 + .../Examples/La0.5Ba0.5CoO3/project.json | 10693 ++++++++++++++++ .../Examples/La0.5Ba0.5CoO3/samples/LBCO.cif | 23 + 4 files changed, 13859 insertions(+) create mode 100644 easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/experiments/HRPT@PSI.cif create mode 100644 easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/project.cif create mode 100644 easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/project.json create mode 100644 easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/samples/LBCO.cif diff --git a/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/experiments/HRPT@PSI.cif b/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/experiments/HRPT@PSI.cif new file mode 100644 index 00000000..e4ee4990 --- /dev/null +++ b/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/experiments/HRPT@PSI.cif @@ -0,0 +1,3138 @@ +data_HRPT@PSI + +_setup_wavelength 1.494000 +_setup_offset_2theta -0.60306 + +_pd_instr_resolution_u 0.083983 +_pd_instr_resolution_v -0.119533 +_pd_instr_resolution_w 0.125660 +_pd_instr_resolution_x 0.0 +_pd_instr_resolution_y 0.079661 + +_pd_instr_reflex_asymmetry_p1 0.5 +_pd_instr_reflex_asymmetry_p2 0.0 +_pd_instr_reflex_asymmetry_p3 0.0 +_pd_instr_reflex_asymmetry_p4 0.0 + +loop_ +_phase_label +_phase_scale +_phase_igsize +LBCO 9.0534 0.0 + +loop_ +_pd_background_2theta +_pd_background_intensity + 10.0 174.3 + 20.0 159.8 + 30.0 167.9 + 50.0 166.1 + 70.0 172.3 + 90.0 171.1 +110.0 172.4 +130.0 182.5 +150.0 173.0 +165.0 171.1 + +loop_ +_pd_meas_2theta 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"short_description": "neutrons, powder, constant wavelength, HRPT@PSI", + "samples": "LBCO", + "experiments": "HRPT@PSI", + "modified": "06.02.2023 11:09" + }, + "interface": "CrysPyV2", + "minimizer": { + "engine": "lmfit", + "method": "least_squares" + } +} diff --git a/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/samples/LBCO.cif b/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/samples/LBCO.cif new file mode 100644 index 00000000..4e97a1c3 --- /dev/null +++ b/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/samples/LBCO.cif @@ -0,0 +1,23 @@ +data_LBCO + +_cell_length_a 3.8903 +_cell_length_b 3.8903 +_cell_length_c 3.8903 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 +_space_group_name_H-M_alt 'P m -3 m' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_occupancy +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_adp_type +_atom_site_U_iso_or_equiv +La La 0.5 0.0 0.0 0.0 Uiso 0.0061 +Ba Ba 0.5 0.0 0.0 0.0 Uiso 0.0061 +Co Co 1.0 0.5 0.5 0.5 Uiso 0.0033 +O O 1.0 0.0 0.5 0.5 Uiso 0.0177 From cd71cf296cf95b130331129594d046758080cfb0 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 10 Feb 2023 12:32:54 +0100 Subject: [PATCH 34/50] remove merge artifact --- pyproject.toml | 38 -------------------------------------- 1 file changed, 38 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 77216d7f..30f4f839 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -65,44 +65,6 @@ name = "easyScience" url = "https://easyscience.github.io/pypi/" secondary = true -<<<<<<< HEAD -[tool.poetry.dependencies] -python = '^3.8, <3.9' -darkdetect = '^0.3.1' -pyobjc-core = { version = '7.0.1', platform = 'darwin' } -pyobjc-framework-cocoa = { version = '7.0.1', platform = 'darwin' } -CFML = '^0.0.1' -GSASII = '^0.0.1' - -# easyScience -easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'job_based' } -easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'io_serialize' } - -#[tool.poetry.dev-dependencies] -# PyInstaller -pyinstaller = '4.5.1' # 4.6-5.2 give "ModuleNotFoundError: No module named 'pip'" on Ubuntu, when run app -#pyinstaller = { git = 'https://github.com/pyinstaller/pyinstaller.git', rev = 'develop' } -pywin32-ctypes = { version = '^0.2.0', platform = 'win32' } -pypiwin32 = { version = '^223', platform = 'win32' } -pefile = { version = '^2022.5.30', platform = 'win32' } -# Misc -toml = '^0.10.2' -requests = '^2.25.1' -dephell_licenses = '^0.1.7' -ffmpeg-python = '^0.2.0' -mss = '^6.1.0' -opencv-python = '4.5.1.48' -google-trans-new = '^1.1.9' -gTTS = '^2.2.2' -gemmi = '^0.5.4' -scipy = '1.6.1' # to keep in sync with core. Also > 1.6.3 doesn't package with pyinstaller - -[tool.poetry.scripts] -easyDiffraction = 'easyDiffractionApp.main:main' -======= - ->>>>>>> develop - # CUSTOM CONFIG # ------------- # The information presented from here is to do with release and CI. This can be disregarded From 3c448e10f1883004cc05abe7c442bda9160ee6af Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 10 Feb 2023 12:34:03 +0100 Subject: [PATCH 35/50] remove merge snafu --- pyproject.toml | 38 -------------------------------------- 1 file changed, 38 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 77216d7f..30f4f839 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -65,44 +65,6 @@ name = "easyScience" url = "https://easyscience.github.io/pypi/" secondary = true -<<<<<<< HEAD -[tool.poetry.dependencies] -python = '^3.8, <3.9' -darkdetect = '^0.3.1' -pyobjc-core = { version = '7.0.1', platform = 'darwin' } -pyobjc-framework-cocoa = { version = '7.0.1', platform = 'darwin' } -CFML = '^0.0.1' -GSASII = '^0.0.1' - -# easyScience -easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'job_based' } -easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'io_serialize' } - -#[tool.poetry.dev-dependencies] -# PyInstaller -pyinstaller = '4.5.1' # 4.6-5.2 give "ModuleNotFoundError: No module named 'pip'" on Ubuntu, when run app -#pyinstaller = { git = 'https://github.com/pyinstaller/pyinstaller.git', rev = 'develop' } -pywin32-ctypes = { version = '^0.2.0', platform = 'win32' } -pypiwin32 = { version = '^223', platform = 'win32' } -pefile = { version = '^2022.5.30', platform = 'win32' } -# Misc -toml = '^0.10.2' -requests = '^2.25.1' -dephell_licenses = '^0.1.7' -ffmpeg-python = '^0.2.0' -mss = '^6.1.0' -opencv-python = '4.5.1.48' -google-trans-new = '^1.1.9' -gTTS = '^2.2.2' -gemmi = '^0.5.4' -scipy = '1.6.1' # to keep in sync with core. Also > 1.6.3 doesn't package with pyinstaller - -[tool.poetry.scripts] -easyDiffraction = 'easyDiffractionApp.main:main' -======= - ->>>>>>> develop - # CUSTOM CONFIG # ------------- # The information presented from here is to do with release and CI. This can be disregarded From 83de1bf44769b02a108ed71334e5792b887cc19a Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Fri, 10 Feb 2023 15:02:29 +0100 Subject: [PATCH 36/50] Another merge typo fixed --- easyDiffractionApp/Logic/Parameters.py | 1 - 1 file changed, 1 deletion(-) diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index a4be9f4f..2dbc1e50 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -313,7 +313,6 @@ def editParameter(self, obj_id: str, new_value: Union[bool, float, str]): # noq self.undoRedoChanged.emit() else: - self.parent.shouldProfileBeCalculated = False if obj.raw_value == new_value: return if isinstance(new_value, str): From 7debbf94ff4d1d11b0afb7e1c41f1f0e1a5d39b2 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 16 Feb 2023 11:39:17 +0100 Subject: [PATCH 37/50] modified new atom creation. --- easyDiffractionApp/Logic/Phase.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index 79d51722..85ed5268 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -239,14 +239,13 @@ def addDefaultAtom(self): index = len(self.phases[0].atoms.atom_labels) + 1 label = f'Label{index}' adp = AtomicDisplacement("Uiso") - msp = MagneticSusceptibility("Ciso") atom = Site(label=label, specie='Cl', fract_x=0.5, fract_y=0.5, fract_z=0.5, - adp=adp, - msp=msp) + adp=adp) + self.phases[self._current_phase_index].add_atom(atom) self.updateParameters() From 7a465f7bbbf191a51aaf4a0842db257133e4700d Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 20 Feb 2023 10:42:09 +0100 Subject: [PATCH 38/50] Update toml with pdffit dependency and EDL release branch --- pyproject.toml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 30f4f839..4665d642 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,9 +27,12 @@ toml = '^0.10.2' requests = '^2.28.1' CFML = '^0.0.1' GSASII = '^0.0.1' +"diffpy.pdffit2" = "0.0.0" +"diffpy.utils" = "^3.0.0" + gemmi = '^0.5.8' # EasyScience Dependencies -easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'job_based' } +easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'release-0.8.5' } easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'io_serialize' } # Graphical Dependencies From 10633e3e86417a6bded0cb4401b6f2d51faa6370 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 20 Feb 2023 12:02:08 +0100 Subject: [PATCH 39/50] msp values are already passed through chi_xx arguments --- easyDiffractionApp/Logic/Phase.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index 85ed5268..5e10c3ab 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -130,7 +130,7 @@ def phasesAsCif(self, phases_as_cif): self.updateParameters() def _setPhasesAsObj(self): - self._phases_as_obj = self.phases.as_dict(skip=['interface'])['data'] + self._phases_as_obj = self.phases.as_dict(skip=['interface', 'msp_values'])['data'] self.parent.setCalculatedDataForPhase() # phase set - update xml so parameter table is also updated self.parent.emitParametersChanged() From a6a9ac138e6aa5e05ff96dc7bb64a6e5e2752c8b Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 21 Feb 2023 10:15:42 +0100 Subject: [PATCH 40/50] Nope. we don't need pdffit in the app yet. --- pyproject.toml | 2 -- 1 file changed, 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 4665d642..eba816a5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,8 +27,6 @@ toml = '^0.10.2' requests = '^2.28.1' CFML = '^0.0.1' GSASII = '^0.0.1' -"diffpy.pdffit2" = "0.0.0" -"diffpy.utils" = "^3.0.0" gemmi = '^0.5.8' # EasyScience Dependencies From 285c0b9951578353533dfa113de0485324b9cfb7 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 27 Feb 2023 14:59:40 +0100 Subject: [PATCH 41/50] Update premade examples for CrysPyV2 -> CrysPy --- easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json | 2 +- easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json | 2 +- .../Gui/Resources/Examples/Dy3Al5O12/project.json | 2 +- easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json | 2 +- .../Gui/Resources/Examples/Ho2Ti2O7/project.json | 2 +- .../Gui/Resources/Examples/La0.5Ba0.5CoO3/project.json | 2 +- .../Gui/Resources/Examples/Na2Ca3Al2F14/project.json | 2 +- easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json | 2 +- easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json | 2 +- easyDiffractionApp/Logic/Phase.py | 3 --- examples/PdCw1d/Co2SiO4/project.json | 2 +- examples/PdCw1d/Dy3Al5O12/project.json | 2 +- examples/PdCw1d/La0.5Ba0.5CoO3/project.json | 2 +- examples/PdCw1d/PbSO4/project.json | 2 +- examples/PdCw1d/Si3N4/project.json | 2 +- examples/PdCw1dPol/Fe3O4/project.json | 2 +- examples/PdCw1dPol/Ho2Ti2O7/project.json | 2 +- examples/PdTof1d/CeCuAl3/project.json | 2 +- examples/PdTof1d/Na2Ca3Al2F14/project.json | 2 +- 19 files changed, 18 insertions(+), 21 deletions(-) diff --git a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json index 2fcf4d3b..4b67629c 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/CeCuAl3/project.json @@ -12844,7 +12844,7 @@ "experiments": "Polaris@ISIS", "modified": "01.02.2023 14:23" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json index 84d7bd22..ec88a8aa 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Co2SiO4/project.json @@ -6079,7 +6079,7 @@ "experiments": "D20@ILL", "modified": "01.02.2023 11:56" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json index 5a1d05fd..93724de5 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Dy3Al5O12/project.json @@ -3828,7 +3828,7 @@ "experiments": "G41@LLB", "modified": "01.02.2023 12:44" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json index 49d6c836..e7a7345d 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Fe3O4/project.json @@ -3105,7 +3105,7 @@ "experiments": "PolNPD5T", "modified": "02.02.2023 09:24" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json index 8dbd4440..fde71f49 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Ho2Ti2O7/project.json @@ -3802,7 +3802,7 @@ "experiments": "VIP@LLB-5K5T", "modified": "02.02.2023 09:25" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/project.json b/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/project.json index 163d95ca..8bb0f8d6 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/La0.5Ba0.5CoO3/project.json @@ -10685,7 +10685,7 @@ "experiments": "HRPT@PSI", "modified": "06.02.2023 11:09" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json index ac5cd7cd..b5afb2cb 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Na2Ca3Al2F14/project.json @@ -18392,7 +18392,7 @@ "experiments": "Osiris@ISIS", "modified": "01.02.2023 14:49" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json index 0beb17fd..ff624cb8 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/PbSO4/project.json @@ -10264,7 +10264,7 @@ "experiments": "D1A@ILL", "modified": "01.02.2023 11:36" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json index 3ebeb07e..100f877a 100644 --- a/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json +++ b/easyDiffractionApp/Gui/Resources/Examples/Si3N4/project.json @@ -9641,7 +9641,7 @@ "experiments": "3T2@LLB", "modified": "02.02.2023 09:21" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index 5e10c3ab..b50359e8 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -82,7 +82,6 @@ def addDefaultPhase(self): # @staticmethod def _defaultPhase(self): space_group = SpaceGroup('F d -3:2') - # cell = Lattice.from_pars(5.0, 3.0, 4.0, 90, 90, 90) cell = Lattice(5.0, 3.0, 4.0, 90, 90, 90) adp = AtomicDisplacement("Uiso") atom = Site(label='O', specie='O', fract_x=0.0, fract_y=0.0, fract_z=0.0, adp=adp, interface=self._interface) @@ -224,8 +223,6 @@ def currentSpaceGroupSetting(self): if current_setting in setting: return settings.index(setting) return 0 - #current_number = settings.index(current_setting) - #return current_number def setCurrentSpaceGroupSetting(self, new_number: int): settings = self._spaceGroupSettingList() diff --git a/examples/PdCw1d/Co2SiO4/project.json b/examples/PdCw1d/Co2SiO4/project.json index 84d7bd22..ec88a8aa 100644 --- a/examples/PdCw1d/Co2SiO4/project.json +++ b/examples/PdCw1d/Co2SiO4/project.json @@ -6079,7 +6079,7 @@ "experiments": "D20@ILL", "modified": "01.02.2023 11:56" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdCw1d/Dy3Al5O12/project.json b/examples/PdCw1d/Dy3Al5O12/project.json index 5a1d05fd..93724de5 100644 --- a/examples/PdCw1d/Dy3Al5O12/project.json +++ b/examples/PdCw1d/Dy3Al5O12/project.json @@ -3828,7 +3828,7 @@ "experiments": "G41@LLB", "modified": "01.02.2023 12:44" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdCw1d/La0.5Ba0.5CoO3/project.json b/examples/PdCw1d/La0.5Ba0.5CoO3/project.json index 163d95ca..8bb0f8d6 100644 --- a/examples/PdCw1d/La0.5Ba0.5CoO3/project.json +++ b/examples/PdCw1d/La0.5Ba0.5CoO3/project.json @@ -10685,7 +10685,7 @@ "experiments": "HRPT@PSI", "modified": "06.02.2023 11:09" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdCw1d/PbSO4/project.json b/examples/PdCw1d/PbSO4/project.json index 0beb17fd..ff624cb8 100644 --- a/examples/PdCw1d/PbSO4/project.json +++ b/examples/PdCw1d/PbSO4/project.json @@ -10264,7 +10264,7 @@ "experiments": "D1A@ILL", "modified": "01.02.2023 11:36" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdCw1d/Si3N4/project.json b/examples/PdCw1d/Si3N4/project.json index 3ebeb07e..100f877a 100644 --- a/examples/PdCw1d/Si3N4/project.json +++ b/examples/PdCw1d/Si3N4/project.json @@ -9641,7 +9641,7 @@ "experiments": "3T2@LLB", "modified": "02.02.2023 09:21" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdCw1dPol/Fe3O4/project.json b/examples/PdCw1dPol/Fe3O4/project.json index 49d6c836..e7a7345d 100644 --- a/examples/PdCw1dPol/Fe3O4/project.json +++ b/examples/PdCw1dPol/Fe3O4/project.json @@ -3105,7 +3105,7 @@ "experiments": "PolNPD5T", "modified": "02.02.2023 09:24" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdCw1dPol/Ho2Ti2O7/project.json b/examples/PdCw1dPol/Ho2Ti2O7/project.json index 8dbd4440..fde71f49 100644 --- a/examples/PdCw1dPol/Ho2Ti2O7/project.json +++ b/examples/PdCw1dPol/Ho2Ti2O7/project.json @@ -3802,7 +3802,7 @@ "experiments": "VIP@LLB-5K5T", "modified": "02.02.2023 09:25" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdTof1d/CeCuAl3/project.json b/examples/PdTof1d/CeCuAl3/project.json index 2fcf4d3b..4b67629c 100644 --- a/examples/PdTof1d/CeCuAl3/project.json +++ b/examples/PdTof1d/CeCuAl3/project.json @@ -12844,7 +12844,7 @@ "experiments": "Polaris@ISIS", "modified": "01.02.2023 14:23" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" diff --git a/examples/PdTof1d/Na2Ca3Al2F14/project.json b/examples/PdTof1d/Na2Ca3Al2F14/project.json index ac5cd7cd..b5afb2cb 100644 --- a/examples/PdTof1d/Na2Ca3Al2F14/project.json +++ b/examples/PdTof1d/Na2Ca3Al2F14/project.json @@ -18392,7 +18392,7 @@ "experiments": "Osiris@ISIS", "modified": "01.02.2023 14:49" }, - "interface": "CrysPyV2", + "interface": "CrysPy", "minimizer": { "engine": "lmfit", "method": "least_squares" From c68c77cb8dc81c9a564dd9daa1a5d902a145e15a Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 1 Mar 2023 11:12:50 +0100 Subject: [PATCH 42/50] More fixes for issues found by AS --- .github/workflows/build.yml | 2 +- .../Gui/Components/ApplicationWindow.qml | 5 ++- .../Gui/Pages/Experiment/SideBarBasic.qml | 23 ++++++----- .../SideBarGroups/PeakProfilePdCw1d.qml | 4 +- .../SideBarGroups/PeakProfilePdTof1d.qml | 6 +-- .../Gui/Pages/Summary/SideBarBasic.qml | 41 ++++++++++--------- easyDiffractionApp/Logic/Parameters.py | 6 ++- easyDiffractionApp/Logic/Project.py | 5 ++- tools/Scripts/FreezeApp.py | 5 +++ 9 files changed, 55 insertions(+), 42 deletions(-) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index b0b8c5ae..2e8d90f0 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -175,4 +175,4 @@ jobs: run: > python ${{ env.SCRIPTS_PATH }}/UploadToFtp.py ${{ env.BRANCH_NAME }} - ${{ secrets.APP_REPO_FTP_PASSWORD }} + ${{ secrets.APP_REPO_FTP_PASSWORD }} \ No newline at end of file diff --git a/easyDiffractionApp/Gui/Components/ApplicationWindow.qml b/easyDiffractionApp/Gui/Components/ApplicationWindow.qml index 1fb69c13..03f83668 100644 --- a/easyDiffractionApp/Gui/Components/ApplicationWindow.qml +++ b/easyDiffractionApp/Gui/Components/ApplicationWindow.qml @@ -156,7 +156,10 @@ EaComponents.ApplicationWindow { fontIcon: "clipboard-list" text: qsTr("Summary") ToolTip.text: qsTr("Summary of the work done") - Component.onCompleted: ExGlobals.Variables.summaryTabButton = summaryTabButton + onClicked: { + ExGlobals.Constants.proxy.project.requestReport() + } + Component.onCompleted: ExGlobals.Variables.summaryTabButton = this } ] diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml index 006f0a3a..21db9f99 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml @@ -257,17 +257,18 @@ EaComponents.SideBarColumn { } } - EaElements.GroupBox { - title: qsTr("Peak asymmetry") - enabled: ExGlobals.Constants.proxy.experiment.experimentLoaded || - ExGlobals.Constants.proxy.experiment.experimentSkipped - - Loader { - source: { - return 'SideBarGroups/PeakAsymmetry.qml' - } - } - } + // TEMPORARILTY DISABLED + // EaElements.GroupBox { + // title: qsTr("Peak asymmetry") + // enabled: ExGlobals.Constants.proxy.experiment.experimentLoaded || + // ExGlobals.Constants.proxy.experiment.experimentSkipped + + // Loader { + // source: { + // return 'SideBarGroups/PeakAsymmetry.qml' + // } + // } + // } EaElements.GroupBox { title: qsTr("Peak profile") diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml index f626dcad..3ae184be 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml @@ -45,7 +45,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/data/data` + query: `/data` XmlRole { name: "u"; query: "resolution_u/value/number()" } XmlRole { name: "v"; query: "resolution_v/value/number()" } @@ -95,7 +95,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/data/data` + query: `/data` XmlRole { name: "x"; query: "resolution_x/value/number()" } XmlRole { name: "y"; query: "resolution_y/value/number()" } diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml index 76713765..293fe1c4 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml @@ -45,7 +45,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/data/data/` + query: `/data` XmlRole { name: "sigma0"; query: "sigma0/value/number()" } XmlRole { name: "sigma1"; query: "sigma1/value/number()" } @@ -102,7 +102,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/data/data/` + query: `/data` XmlRole { name: "gamma0"; query: "gamma0/value/number()" } XmlRole { name: "gamma1"; query: "gamma1/value/number()" } @@ -163,7 +163,7 @@ Column { model: XmlListModel { xml: ExGlobals.Constants.proxy.parameters.instrumentParametersAsXml - query: `/data/data/` + query: `/data` XmlRole { name: "alpha0"; query: "alpha0/value/number()" } XmlRole { name: "alpha1"; query: "alpha1/value/number()" } diff --git a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml index e9b7b313..f4914be6 100644 --- a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml @@ -18,26 +18,27 @@ import Gui.Pages.Summary 1.0 as ExSummaryPage EaComponents.SideBarColumn { - EaElements.GroupBox { - title: qsTr("Create report") - // enabled: !ExGlobals.Constants.proxy.project.readOnly - enabled: true - collapsible: false - last: true - - // Create button - EaElements.SideBarButton { - wide: true - fontIcon: "flask" - text: qsTr("Create") - - onClicked: { - ExGlobals.Constants.proxy.project.requestReport() - } - - Component.onCompleted: ExGlobals.Variables.exportReportButton = this - } - } + // TEMPORARILY DISABLED + // EaElements.GroupBox { + // title: qsTr("Create report") + // // enabled: !ExGlobals.Constants.proxy.project.readOnly + // enabled: true + // collapsible: false + // last: true + + // // Create button + // EaElements.SideBarButton { + // wide: true + // fontIcon: "flask" + // text: qsTr("Create") + + // onClicked: { + // ExGlobals.Constants.proxy.project.requestReport() + // } + + // Component.onCompleted: ExGlobals.Variables.exportReportButton = this + // } + // } EaElements.GroupBox { title: qsTr("Export report") diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 2dbc1e50..f02fea30 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -146,7 +146,7 @@ def _setInstrumentParametersAsObj(self): def _setInstrumentParametersAsXml(self): parameters = [self._instrument_parameters_as_obj] - self._instrument_parameters_as_xml = XMLSerializer().encode(parameters) + self._instrument_parameters_as_xml = XMLSerializer().encode(parameters[0]) #################################################################################################################### # Fitables (parameters table from analysis tab & ...) @@ -326,7 +326,9 @@ def editParameter(self, obj_id: str, new_value: Union[bool, float, str]): # noq borg.stack.endMacro() self.parametersValuesChanged.emit() - # self._updateCalculatedData() # called in updateBackground() triggered by parametersValuesChanged + # This needs to be called only when no experiment is loaded + if self.parent.experimentSkipped(): + self._updateCalculatedData() # called in updateBackground() triggered by parametersValuesChanged self.parametersChanged.emit() def _parameterObj(self, obj_id: str): diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index ad3d7faa..8378efed 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -106,8 +106,9 @@ def projectExamplesAsXml(self): "path": "../Resources/Examples/Fe3O4/project.json"}, {"name": "Ho2Ti2O7", "description": "neutrons, powder, constant wavelength, polarised, VIP@LLB", "path": "../Resources/Examples/Ho2Ti2O7/project.json"}, - {"name": "La0.5Ba0.5CoO3", "description": "neutrons, powder, constant wavelength, HRPT@PSI", - "path": "../Resources/Examples/La0.5Ba0.5CoO3/project.json"} + # disbaled until the new Cryspy is available. + # {"name": "La0.5Ba0.5CoO3", "description": "neutrons, powder, constant wavelength, HRPT@PSI", + # "path": "../Resources/Examples/La0.5Ba0.5CoO3/project.json"} ]} # XMLSerializer doesn't currently handle lists. xml = XMLSerializer().encode(model, data_only=True) diff --git a/tools/Scripts/FreezeApp.py b/tools/Scripts/FreezeApp.py index c73f1bbd..5ffbf6ef 100755 --- a/tools/Scripts/FreezeApp.py +++ b/tools/Scripts/FreezeApp.py @@ -9,6 +9,7 @@ import glob import site import PySide2, shiboken2 +import periodictable import cryspy, GSASII import easyCore, easyCrystallography, easyDiffractionLib, easyApp import Functions, Config @@ -60,6 +61,10 @@ def addedData(): for lib_name in missing_calculator_libs: lib_path = os.path.join(site_packages_path, lib_name) data.append({'from': lib_path, 'to': lib_name}) + # Add missing module data (e.g. periodictable data) + pt_data = os.path.join(periodictable.__path__[0], 'xsf') + pt_data_target = os.path.join('periodictable-data', 'xsf') + data.append({'from': pt_data, 'to': pt_data_target}) # Format for pyinstaller separator = CONFIG['ci']['pyinstaller']['separator'][CONFIG.os] formatted = [] From 74110a8744d1d4281a5d8ef8d7ee09f21e37d8f0 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Mon, 13 Mar 2023 10:13:34 +0100 Subject: [PATCH 43/50] update interface on calculator change --- easyDiffractionApp/Logic/Fitting.py | 3 +++ easyDiffractionApp/Logic/Parameters.py | 1 - 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index 8f1cab6c..7c316035 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -301,6 +301,9 @@ def setCurrentCalculatorIndex(self, new_index: int): print("***** _onCurrentCalculatorChanged") data = self.parent.pdata().simulations[0] data.name = f'{self.interface.current_interface_name} engine' + # update interface on job + job = self.parent.sample() + job.interface = self.interface self.parent.updateCalculatedData() # Constraints diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index f02fea30..74fa5cfe 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -387,7 +387,6 @@ def _updateCalculatedData(self): if self.parent.isSpinPolarized(): fn = self.parent.fnAggregate() kwargs["pol_fn"] = fn - sim.y = self.parent.l_sample._sample.create_simulation(sim.x, **kwargs) if self.parent.isSpinPolarized(): From 769754d23d904527bb1ea3c12fdbaf15ad88b166 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 21 Mar 2023 12:54:34 +0100 Subject: [PATCH 44/50] Bumped version Updated CHANGELOG --- CHANGELOG.md | 10 ++++++++++ pyproject.toml | 2 +- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 92d1b416..4bccd374 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,3 +1,13 @@ +# Version 0.8.5-beta (28 Mar 2023) +### Changes +- Removed GSASII calculation engine. +- Greatly inreased application performance. + +### Bug Fixes +- Export report widget is now properly enabled for custom projects. +- Undo/redo functionality has been fixed. + + # Version 0.8.4-beta (28 Jul 2022) ### New Features diff --git a/pyproject.toml b/pyproject.toml index eba816a5..b88ab971 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,7 +6,7 @@ build-backend = "poetry.core.masonry.api" # Define the project [tool.poetry] name = 'easyDiffractionApp' -version = '0.8.4-beta' +version = '0.8.5-beta' description = 'Making diffraction data analysis and modelling easy.' license = 'BSD-3-Clause' authors = ['Andrew Sazonov', 'Simon Ward', 'Piotr Rozyczko'] From b099df7935ae0dbef730a714bc4a7c9fae2c72c6 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 21 Mar 2023 15:29:38 +0100 Subject: [PATCH 45/50] Updated copyright to 2023 --- easyDiffractionApp/Gui/Components/AnalysisConstraints.qml | 2 +- easyDiffractionApp/Gui/Components/AnalysisDataChartBokeh.qml | 2 +- .../Gui/Components/AnalysisDataChartQtCharts.qml | 2 +- easyDiffractionApp/Gui/Components/AnalysisFitables.qml | 2 +- easyDiffractionApp/Gui/Components/ApplicationWindow.qml | 2 +- easyDiffractionApp/Gui/Components/CloseDialog.qml | 2 +- .../Gui/Components/ExperimentAssociatedPhases.qml | 2 +- .../Gui/Components/ExperimentDataChartBokeh.qml | 2 +- .../Gui/Components/ExperimentDataChartQtCharts.qml | 2 +- easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml | 2 +- easyDiffractionApp/Gui/Components/ProjectExamples.qml | 2 +- easyDiffractionApp/Gui/Components/ResultsDialog.qml | 2 +- easyDiffractionApp/Gui/Components/SampleAdps.qml | 2 +- easyDiffractionApp/Gui/Components/SampleAtoms.qml | 2 +- easyDiffractionApp/Gui/Components/SampleCell.qml | 2 +- easyDiffractionApp/Gui/Components/SampleMsps.qml | 2 +- easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml | 2 +- .../Gui/Components/SampleStructure3dChemDoodle.qml | 2 +- .../Gui/Components/SampleStructure3dQtDataVisualization.qml | 2 +- easyDiffractionApp/Gui/Components/SampleSymmetry.qml | 2 +- easyDiffractionApp/Gui/Components/UserGuides.qml | 2 +- easyDiffractionApp/Gui/Components/UserTutorialsController.qml | 2 +- easyDiffractionApp/Gui/Globals/Constants.qml | 2 +- easyDiffractionApp/Gui/Globals/Variables.qml | 2 +- easyDiffractionApp/Gui/Logic/Helpers.js | 2 +- easyDiffractionApp/Gui/Logic/Paths.js | 2 +- easyDiffractionApp/Gui/Pages/Analysis/MainContentFitting.qml | 2 +- easyDiffractionApp/Gui/Pages/Analysis/MainContentTextView.qml | 2 +- easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml | 2 +- easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml | 2 +- .../Gui/Pages/Analysis/SideBarGroups/Refinement.qml | 2 +- .../Gui/Pages/Experiment/MainContentPlotView.qml | 2 +- .../Gui/Pages/Experiment/MainContentTableView.qml | 2 +- .../Gui/Pages/Experiment/MainContentTextView.qml | 2 +- easyDiffractionApp/Gui/Pages/Experiment/SideBarAdvanced.qml | 2 +- easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml | 2 +- .../Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml | 2 +- .../Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml | 2 +- .../Pages/Experiment/SideBarGroups/DiffractionRadiation.qml | 2 +- .../Pages/Experiment/SideBarGroups/InstrumentSetupPdCw1d.qml | 2 +- .../Pages/Experiment/SideBarGroups/InstrumentSetupPdTof1d.qml | 2 +- .../Gui/Pages/Experiment/SideBarGroups/PeakAsymmetry.qml | 2 +- .../Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml | 2 +- .../Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml | 2 +- .../Gui/Pages/Experiment/SideBarGroups/RangesPdCw1d.qml | 2 +- .../Gui/Pages/Experiment/SideBarGroups/RangesPdTof1d.qml | 2 +- easyDiffractionApp/Gui/Pages/Home/AboutDialog.qml | 2 +- easyDiffractionApp/Gui/Pages/Home/MainContent.qml | 2 +- .../Gui/Pages/Project/MainContentDescription.qml | 2 +- easyDiffractionApp/Gui/Pages/Project/MainContentTextView.qml | 2 +- .../Gui/Pages/Project/ProjectDescriptionDialog.qml | 2 +- easyDiffractionApp/Gui/Pages/Project/SideBarAdvanced.qml | 2 +- easyDiffractionApp/Gui/Pages/Project/SideBarBasic.qml | 2 +- .../Gui/Pages/Sample/MainContentStructureView.qml | 2 +- easyDiffractionApp/Gui/Pages/Sample/MainContentTextView.qml | 2 +- easyDiffractionApp/Gui/Pages/Sample/SideBarAdvanced.qml | 2 +- easyDiffractionApp/Gui/Pages/Sample/SideBarBasic.qml | 2 +- easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml | 2 +- easyDiffractionApp/Gui/Pages/Summary/SideBarAdvanced.qml | 2 +- easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml | 2 +- easyDiffractionApp/Gui/main.qml | 2 +- easyDiffractionApp/Logic/Background.py | 4 ++-- easyDiffractionApp/Logic/Charts.py | 4 ++-- easyDiffractionApp/Logic/DataStore.py | 4 ++-- easyDiffractionApp/Logic/DisplayModels/DataModels.py | 4 ++-- easyDiffractionApp/Logic/DisplayModels/StatusModel.py | 4 ++-- easyDiffractionApp/Logic/Experiment.py | 4 ++-- easyDiffractionApp/Logic/Fitting.py | 4 ++-- easyDiffractionApp/Logic/LogicController.py | 4 ++-- easyDiffractionApp/Logic/Parameters.py | 4 ++-- easyDiffractionApp/Logic/Phase.py | 4 ++-- easyDiffractionApp/Logic/Plotting1d.py | 4 ++-- easyDiffractionApp/Logic/Plotting3d.py | 4 ++-- easyDiffractionApp/Logic/Project.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Background.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Experiment.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Fitting.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Parameters.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Phase.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Plotting1d.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Plotting3d.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Project.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Sample.py | 4 ++-- easyDiffractionApp/Logic/Proxies/Stack.py | 4 ++-- easyDiffractionApp/Logic/PyQmlProxy.py | 4 ++-- easyDiffractionApp/Logic/QtDataStore.py | 4 ++-- easyDiffractionApp/Logic/Sample.py | 4 ++-- easyDiffractionApp/Logic/ScreenRecorder.py | 4 ++-- easyDiffractionApp/Logic/Stack.py | 4 ++-- easyDiffractionApp/Logic/State.py | 4 ++-- easyDiffractionApp/main.py | 4 ++-- tools/Scripts/Config.py | 4 ++-- tools/Scripts/FreezeApp.py | 4 ++-- tools/Scripts/Functions.py | 4 ++-- tools/Scripts/InstallApp.py | 4 ++-- tools/Scripts/InstallerControlScript.js | 2 +- tools/Scripts/InstallerInstallScript.js | 2 +- tools/Scripts/MakeInstaller.py | 4 ++-- tools/Scripts/RelinkCrysfml.py | 4 ++-- tools/Scripts/RunApp.py | 4 ++-- tools/Scripts/TranslateApp.py | 4 ++-- tools/Scripts/UploadToFtp.py | 4 ++-- tools/Scripts/VoiceApp.py | 4 ++-- tools/Scripts/ZipAppInstaller.py | 4 ++-- utils.py | 4 ++-- 105 files changed, 147 insertions(+), 147 deletions(-) diff --git a/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml b/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml index f8a6c33f..65d57fdd 100644 --- a/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml +++ b/easyDiffractionApp/Gui/Components/AnalysisConstraints.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/AnalysisDataChartBokeh.qml b/easyDiffractionApp/Gui/Components/AnalysisDataChartBokeh.qml index 0fd05678..8fb9e12a 100644 --- a/easyDiffractionApp/Gui/Components/AnalysisDataChartBokeh.qml +++ b/easyDiffractionApp/Gui/Components/AnalysisDataChartBokeh.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/AnalysisDataChartQtCharts.qml b/easyDiffractionApp/Gui/Components/AnalysisDataChartQtCharts.qml index b58af8be..9122e26d 100644 --- a/easyDiffractionApp/Gui/Components/AnalysisDataChartQtCharts.qml +++ b/easyDiffractionApp/Gui/Components/AnalysisDataChartQtCharts.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/AnalysisFitables.qml b/easyDiffractionApp/Gui/Components/AnalysisFitables.qml index 1caa1221..614bc236 100644 --- a/easyDiffractionApp/Gui/Components/AnalysisFitables.qml +++ b/easyDiffractionApp/Gui/Components/AnalysisFitables.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/ApplicationWindow.qml b/easyDiffractionApp/Gui/Components/ApplicationWindow.qml index 03f83668..60255134 100644 --- a/easyDiffractionApp/Gui/Components/ApplicationWindow.qml +++ b/easyDiffractionApp/Gui/Components/ApplicationWindow.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/CloseDialog.qml b/easyDiffractionApp/Gui/Components/CloseDialog.qml index 6306f13e..9937a2a0 100644 --- a/easyDiffractionApp/Gui/Components/CloseDialog.qml +++ b/easyDiffractionApp/Gui/Components/CloseDialog.qml @@ -3,7 +3,7 @@ import QtQuick.Controls 2.14 import easyApp.Gui.Elements 1.0 as EaElements -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml index cbfa101f..3551345d 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentAssociatedPhases.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/ExperimentDataChartBokeh.qml b/easyDiffractionApp/Gui/Components/ExperimentDataChartBokeh.qml index ebc22319..d9f396f2 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentDataChartBokeh.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentDataChartBokeh.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/ExperimentDataChartQtCharts.qml b/easyDiffractionApp/Gui/Components/ExperimentDataChartQtCharts.qml index b9be7dcf..61763028 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentDataChartQtCharts.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentDataChartQtCharts.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml b/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml index df6fb9de..492057f9 100644 --- a/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml +++ b/easyDiffractionApp/Gui/Components/ExperimentDataExplorer.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/ProjectExamples.qml b/easyDiffractionApp/Gui/Components/ProjectExamples.qml index 9bdd0502..22d4bd5f 100644 --- a/easyDiffractionApp/Gui/Components/ProjectExamples.qml +++ b/easyDiffractionApp/Gui/Components/ProjectExamples.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/ResultsDialog.qml b/easyDiffractionApp/Gui/Components/ResultsDialog.qml index aa265101..93643c6d 100644 --- a/easyDiffractionApp/Gui/Components/ResultsDialog.qml +++ b/easyDiffractionApp/Gui/Components/ResultsDialog.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SampleAdps.qml b/easyDiffractionApp/Gui/Components/SampleAdps.qml index 421d6fee..189fbfcb 100644 --- a/easyDiffractionApp/Gui/Components/SampleAdps.qml +++ b/easyDiffractionApp/Gui/Components/SampleAdps.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SampleAtoms.qml b/easyDiffractionApp/Gui/Components/SampleAtoms.qml index 9f85ee0b..1d010085 100644 --- a/easyDiffractionApp/Gui/Components/SampleAtoms.qml +++ b/easyDiffractionApp/Gui/Components/SampleAtoms.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SampleCell.qml b/easyDiffractionApp/Gui/Components/SampleCell.qml index abba110f..93105529 100644 --- a/easyDiffractionApp/Gui/Components/SampleCell.qml +++ b/easyDiffractionApp/Gui/Components/SampleCell.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SampleMsps.qml b/easyDiffractionApp/Gui/Components/SampleMsps.qml index 12e8f580..334ac752 100644 --- a/easyDiffractionApp/Gui/Components/SampleMsps.qml +++ b/easyDiffractionApp/Gui/Components/SampleMsps.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml b/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml index 10a6bd1c..72614dc7 100644 --- a/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml +++ b/easyDiffractionApp/Gui/Components/SamplePhasesExplorer.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SampleStructure3dChemDoodle.qml b/easyDiffractionApp/Gui/Components/SampleStructure3dChemDoodle.qml index ecff6b1d..97721336 100644 --- a/easyDiffractionApp/Gui/Components/SampleStructure3dChemDoodle.qml +++ b/easyDiffractionApp/Gui/Components/SampleStructure3dChemDoodle.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SampleStructure3dQtDataVisualization.qml b/easyDiffractionApp/Gui/Components/SampleStructure3dQtDataVisualization.qml index 804ae493..eb2e722e 100644 --- a/easyDiffractionApp/Gui/Components/SampleStructure3dQtDataVisualization.qml +++ b/easyDiffractionApp/Gui/Components/SampleStructure3dQtDataVisualization.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/SampleSymmetry.qml b/easyDiffractionApp/Gui/Components/SampleSymmetry.qml index 0c2c741b..a56e5330 100644 --- a/easyDiffractionApp/Gui/Components/SampleSymmetry.qml +++ b/easyDiffractionApp/Gui/Components/SampleSymmetry.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/UserGuides.qml b/easyDiffractionApp/Gui/Components/UserGuides.qml index 6cc3c0ed..4a6b47af 100644 --- a/easyDiffractionApp/Gui/Components/UserGuides.qml +++ b/easyDiffractionApp/Gui/Components/UserGuides.qml @@ -1,7 +1,7 @@ import QtQuick 2.13 import QtQuick.Controls 2.13 -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Components/UserTutorialsController.qml b/easyDiffractionApp/Gui/Components/UserTutorialsController.qml index bbee75b4..925fbc45 100644 --- a/easyDiffractionApp/Gui/Components/UserTutorialsController.qml +++ b/easyDiffractionApp/Gui/Components/UserTutorialsController.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Globals/Constants.qml b/easyDiffractionApp/Gui/Globals/Constants.qml index 1309b326..64ee5fa4 100644 --- a/easyDiffractionApp/Gui/Globals/Constants.qml +++ b/easyDiffractionApp/Gui/Globals/Constants.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Globals/Variables.qml b/easyDiffractionApp/Gui/Globals/Variables.qml index 1172ad2c..b226f130 100644 --- a/easyDiffractionApp/Gui/Globals/Variables.qml +++ b/easyDiffractionApp/Gui/Globals/Variables.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Logic/Helpers.js b/easyDiffractionApp/Gui/Logic/Helpers.js index 03cd8b93..69612d68 100644 --- a/easyDiffractionApp/Gui/Logic/Helpers.js +++ b/easyDiffractionApp/Gui/Logic/Helpers.js @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Logic/Paths.js b/easyDiffractionApp/Gui/Logic/Paths.js index c85ab97a..59f3a68e 100644 --- a/easyDiffractionApp/Gui/Logic/Paths.js +++ b/easyDiffractionApp/Gui/Logic/Paths.js @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Analysis/MainContentFitting.qml b/easyDiffractionApp/Gui/Pages/Analysis/MainContentFitting.qml index 3764d73e..270c042b 100644 --- a/easyDiffractionApp/Gui/Pages/Analysis/MainContentFitting.qml +++ b/easyDiffractionApp/Gui/Pages/Analysis/MainContentFitting.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Analysis/MainContentTextView.qml b/easyDiffractionApp/Gui/Pages/Analysis/MainContentTextView.qml index 3504172f..8c7dbca4 100644 --- a/easyDiffractionApp/Gui/Pages/Analysis/MainContentTextView.qml +++ b/easyDiffractionApp/Gui/Pages/Analysis/MainContentTextView.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml b/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml index bc8fbb39..7ed9f438 100644 --- a/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml +++ b/easyDiffractionApp/Gui/Pages/Analysis/SideBarAdvanced.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml index 29a625ce..5d60a8bc 100644 --- a/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Analysis/SideBarBasic.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Analysis/SideBarGroups/Refinement.qml b/easyDiffractionApp/Gui/Pages/Analysis/SideBarGroups/Refinement.qml index 57e9f85e..0ec3b217 100644 --- a/easyDiffractionApp/Gui/Pages/Analysis/SideBarGroups/Refinement.qml +++ b/easyDiffractionApp/Gui/Pages/Analysis/SideBarGroups/Refinement.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/MainContentPlotView.qml b/easyDiffractionApp/Gui/Pages/Experiment/MainContentPlotView.qml index a3e19bdf..3512e735 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/MainContentPlotView.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/MainContentPlotView.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/MainContentTableView.qml b/easyDiffractionApp/Gui/Pages/Experiment/MainContentTableView.qml index c129d5ff..c162d2eb 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/MainContentTableView.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/MainContentTableView.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/MainContentTextView.qml b/easyDiffractionApp/Gui/Pages/Experiment/MainContentTextView.qml index 4524b8c8..80ccdd0d 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/MainContentTextView.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/MainContentTextView.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarAdvanced.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarAdvanced.qml index db8cdf21..880de88f 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarAdvanced.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarAdvanced.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml index 21db9f99..42c59aca 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml index 3d14c6a9..d05d1968 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdCw1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml index 5a2a0dad..5968507e 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/BackgroundPdTof1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/DiffractionRadiation.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/DiffractionRadiation.qml index 63688ef7..b08a1201 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/DiffractionRadiation.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/DiffractionRadiation.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdCw1d.qml index 5d105493..a5f41fd4 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdCw1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdTof1d.qml index 05ac6a36..41c9c1bf 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/InstrumentSetupPdTof1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakAsymmetry.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakAsymmetry.qml index 118b89df..d37aae99 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakAsymmetry.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakAsymmetry.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml index 3ae184be..cfc9184d 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdCw1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml index 293fe1c4..7ea78d09 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakProfilePdTof1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdCw1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdCw1d.qml index a28631a8..41937522 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdCw1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdCw1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdTof1d.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdTof1d.qml index 276ac15f..3e9770d6 100644 --- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdTof1d.qml +++ b/easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/RangesPdTof1d.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Home/AboutDialog.qml b/easyDiffractionApp/Gui/Pages/Home/AboutDialog.qml index 93ffeb32..9b0c4e60 100644 --- a/easyDiffractionApp/Gui/Pages/Home/AboutDialog.qml +++ b/easyDiffractionApp/Gui/Pages/Home/AboutDialog.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Home/MainContent.qml b/easyDiffractionApp/Gui/Pages/Home/MainContent.qml index 8857c16b..d5bbf81b 100644 --- a/easyDiffractionApp/Gui/Pages/Home/MainContent.qml +++ b/easyDiffractionApp/Gui/Pages/Home/MainContent.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Project/MainContentDescription.qml b/easyDiffractionApp/Gui/Pages/Project/MainContentDescription.qml index ae670190..7e266a70 100644 --- a/easyDiffractionApp/Gui/Pages/Project/MainContentDescription.qml +++ b/easyDiffractionApp/Gui/Pages/Project/MainContentDescription.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Project/MainContentTextView.qml b/easyDiffractionApp/Gui/Pages/Project/MainContentTextView.qml index c3c4d8b2..452dda93 100644 --- a/easyDiffractionApp/Gui/Pages/Project/MainContentTextView.qml +++ b/easyDiffractionApp/Gui/Pages/Project/MainContentTextView.qml @@ -2,7 +2,7 @@ import QtQuick 2.13 import QtQuick.Controls 2.13 import easyApp.Gui.Style 1.0 as EaStyle -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Project/ProjectDescriptionDialog.qml b/easyDiffractionApp/Gui/Pages/Project/ProjectDescriptionDialog.qml index c8e83641..94a52bb8 100644 --- a/easyDiffractionApp/Gui/Pages/Project/ProjectDescriptionDialog.qml +++ b/easyDiffractionApp/Gui/Pages/Project/ProjectDescriptionDialog.qml @@ -3,7 +3,7 @@ import QtQuick 2.13 import easyApp.Gui.Globals 1.0 as EaGlobals import easyApp.Gui.Components 1.0 as EaComponents -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Project/SideBarAdvanced.qml b/easyDiffractionApp/Gui/Pages/Project/SideBarAdvanced.qml index 180d7156..d579556d 100644 --- a/easyDiffractionApp/Gui/Pages/Project/SideBarAdvanced.qml +++ b/easyDiffractionApp/Gui/Pages/Project/SideBarAdvanced.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Project/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Project/SideBarBasic.qml index e2a0fcb1..5a93d031 100644 --- a/easyDiffractionApp/Gui/Pages/Project/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Project/SideBarBasic.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Sample/MainContentStructureView.qml b/easyDiffractionApp/Gui/Pages/Sample/MainContentStructureView.qml index fe0a7a1b..a58c15f3 100644 --- a/easyDiffractionApp/Gui/Pages/Sample/MainContentStructureView.qml +++ b/easyDiffractionApp/Gui/Pages/Sample/MainContentStructureView.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Sample/MainContentTextView.qml b/easyDiffractionApp/Gui/Pages/Sample/MainContentTextView.qml index bc428c89..383ee683 100644 --- a/easyDiffractionApp/Gui/Pages/Sample/MainContentTextView.qml +++ b/easyDiffractionApp/Gui/Pages/Sample/MainContentTextView.qml @@ -1,7 +1,7 @@ import QtQuick 2.13 import QtQuick.Controls 2.13 -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Sample/SideBarAdvanced.qml b/easyDiffractionApp/Gui/Pages/Sample/SideBarAdvanced.qml index 75e29d6a..098f17a3 100644 --- a/easyDiffractionApp/Gui/Pages/Sample/SideBarAdvanced.qml +++ b/easyDiffractionApp/Gui/Pages/Sample/SideBarAdvanced.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Sample/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Sample/SideBarBasic.qml index c6372349..6a1044ac 100644 --- a/easyDiffractionApp/Gui/Pages/Sample/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Sample/SideBarBasic.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml b/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml index 4311e3df..60af5f0e 100644 --- a/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml +++ b/easyDiffractionApp/Gui/Pages/Summary/MainContentReport.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Summary/SideBarAdvanced.qml b/easyDiffractionApp/Gui/Pages/Summary/SideBarAdvanced.qml index eb162a41..96a21294 100644 --- a/easyDiffractionApp/Gui/Pages/Summary/SideBarAdvanced.qml +++ b/easyDiffractionApp/Gui/Pages/Summary/SideBarAdvanced.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml index f4914be6..b908f079 100644 --- a/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml +++ b/easyDiffractionApp/Gui/Pages/Summary/SideBarBasic.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Gui/main.qml b/easyDiffractionApp/Gui/main.qml index e84f2ea0..ec5c50f6 100644 --- a/easyDiffractionApp/Gui/main.qml +++ b/easyDiffractionApp/Gui/main.qml @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/easyDiffractionApp/Logic/Background.py b/easyDiffractionApp/Logic/Background.py index 8c6ab353..48f2202a 100644 --- a/easyDiffractionApp/Logic/Background.py +++ b/easyDiffractionApp/Logic/Background.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from easyCore import np, borg diff --git a/easyDiffractionApp/Logic/Charts.py b/easyDiffractionApp/Logic/Charts.py index 14bed1bf..a6f3cf3b 100644 --- a/easyDiffractionApp/Logic/Charts.py +++ b/easyDiffractionApp/Logic/Charts.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from easyDiffractionApp.Logic.Proxies.Plotting1d import Plotting1dProxy diff --git a/easyDiffractionApp/Logic/DataStore.py b/easyDiffractionApp/Logic/DataStore.py index b8d11dae..744ca090 100644 --- a/easyDiffractionApp/Logic/DataStore.py +++ b/easyDiffractionApp/Logic/DataStore.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = 'github.com/wardsimon' __version__ = '0.0.1' diff --git a/easyDiffractionApp/Logic/DisplayModels/DataModels.py b/easyDiffractionApp/Logic/DisplayModels/DataModels.py index 01a26fe6..242aa125 100644 --- a/easyDiffractionApp/Logic/DisplayModels/DataModels.py +++ b/easyDiffractionApp/Logic/DisplayModels/DataModels.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = 'github.com/wardsimon' __version__ = '0.0.1' diff --git a/easyDiffractionApp/Logic/DisplayModels/StatusModel.py b/easyDiffractionApp/Logic/DisplayModels/StatusModel.py index 32df46b7..1eec325d 100644 --- a/easyDiffractionApp/Logic/DisplayModels/StatusModel.py +++ b/easyDiffractionApp/Logic/DisplayModels/StatusModel.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = 'github.com/andrewsazonov' __version__ = '0.0.1' diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py index c37cb88b..469f1d17 100644 --- a/easyDiffractionApp/Logic/Experiment.py +++ b/easyDiffractionApp/Logic/Experiment.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project # noqa: E501 diff --git a/easyDiffractionApp/Logic/Fitting.py b/easyDiffractionApp/Logic/Fitting.py index 7c316035..ef730de5 100644 --- a/easyDiffractionApp/Logic/Fitting.py +++ b/easyDiffractionApp/Logic/Fitting.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import Signal, QObject, QThread diff --git a/easyDiffractionApp/Logic/LogicController.py b/easyDiffractionApp/Logic/LogicController.py index 64f58444..635bd27c 100644 --- a/easyDiffractionApp/Logic/LogicController.py +++ b/easyDiffractionApp/Logic/LogicController.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import numpy as np diff --git a/easyDiffractionApp/Logic/Parameters.py b/easyDiffractionApp/Logic/Parameters.py index 74fa5cfe..3c877267 100644 --- a/easyDiffractionApp/Logic/Parameters.py +++ b/easyDiffractionApp/Logic/Parameters.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project # noqa: E501 from typing import Union diff --git a/easyDiffractionApp/Logic/Phase.py b/easyDiffractionApp/Logic/Phase.py index b50359e8..f35811e5 100644 --- a/easyDiffractionApp/Logic/Phase.py +++ b/easyDiffractionApp/Logic/Phase.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import re diff --git a/easyDiffractionApp/Logic/Plotting1d.py b/easyDiffractionApp/Logic/Plotting1d.py index 118714fc..158c94cb 100644 --- a/easyDiffractionApp/Logic/Plotting1d.py +++ b/easyDiffractionApp/Logic/Plotting1d.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import numpy as np import scipy diff --git a/easyDiffractionApp/Logic/Plotting3d.py b/easyDiffractionApp/Logic/Plotting3d.py index 41137726..f108a5ec 100644 --- a/easyDiffractionApp/Logic/Plotting3d.py +++ b/easyDiffractionApp/Logic/Plotting3d.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project class Plotting3dLogic(): def __init__(self, parent): diff --git a/easyDiffractionApp/Logic/Project.py b/easyDiffractionApp/Logic/Project.py index 8378efed..724176a6 100644 --- a/easyDiffractionApp/Logic/Project.py +++ b/easyDiffractionApp/Logic/Project.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project # noqa: E501 import os diff --git a/easyDiffractionApp/Logic/Proxies/Background.py b/easyDiffractionApp/Logic/Proxies/Background.py index 2e330033..eb323b47 100644 --- a/easyDiffractionApp/Logic/Proxies/Background.py +++ b/easyDiffractionApp/Logic/Proxies/Background.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = 'github.com/AndrewSazonov' __version__ = '0.0.1' diff --git a/easyDiffractionApp/Logic/Proxies/Experiment.py b/easyDiffractionApp/Logic/Proxies/Experiment.py index 17cb9626..4a765061 100644 --- a/easyDiffractionApp/Logic/Proxies/Experiment.py +++ b/easyDiffractionApp/Logic/Proxies/Experiment.py @@ -1,7 +1,7 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import os diff --git a/easyDiffractionApp/Logic/Proxies/Fitting.py b/easyDiffractionApp/Logic/Proxies/Fitting.py index ce2193d5..c4b06566 100644 --- a/easyDiffractionApp/Logic/Proxies/Fitting.py +++ b/easyDiffractionApp/Logic/Proxies/Fitting.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import QObject, Signal, Slot, Property from easyCore.Utils.UndoRedo import property_stack_deco diff --git a/easyDiffractionApp/Logic/Proxies/Parameters.py b/easyDiffractionApp/Logic/Proxies/Parameters.py index 6747513c..edec5535 100644 --- a/easyDiffractionApp/Logic/Proxies/Parameters.py +++ b/easyDiffractionApp/Logic/Proxies/Parameters.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import timeit from typing import Union diff --git a/easyDiffractionApp/Logic/Proxies/Phase.py b/easyDiffractionApp/Logic/Proxies/Phase.py index 15d1050b..29742a80 100644 --- a/easyDiffractionApp/Logic/Proxies/Phase.py +++ b/easyDiffractionApp/Logic/Proxies/Phase.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import timeit diff --git a/easyDiffractionApp/Logic/Proxies/Plotting1d.py b/easyDiffractionApp/Logic/Proxies/Plotting1d.py index 45b0c692..e385f1fa 100644 --- a/easyDiffractionApp/Logic/Proxies/Plotting1d.py +++ b/easyDiffractionApp/Logic/Proxies/Plotting1d.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = 'github.com/andrewsazonov' __version__ = '0.0.1' diff --git a/easyDiffractionApp/Logic/Proxies/Plotting3d.py b/easyDiffractionApp/Logic/Proxies/Plotting3d.py index 7a805d10..71b6db9d 100644 --- a/easyDiffractionApp/Logic/Proxies/Plotting3d.py +++ b/easyDiffractionApp/Logic/Proxies/Plotting3d.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import QObject, Signal, Property diff --git a/easyDiffractionApp/Logic/Proxies/Project.py b/easyDiffractionApp/Logic/Proxies/Project.py index 3a187b03..4045d8f2 100644 --- a/easyDiffractionApp/Logic/Proxies/Project.py +++ b/easyDiffractionApp/Logic/Proxies/Project.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import QObject, Signal, Slot, Property diff --git a/easyDiffractionApp/Logic/Proxies/Sample.py b/easyDiffractionApp/Logic/Proxies/Sample.py index 4451ca87..2a5f4147 100644 --- a/easyDiffractionApp/Logic/Proxies/Sample.py +++ b/easyDiffractionApp/Logic/Proxies/Sample.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import QObject, Signal, Property diff --git a/easyDiffractionApp/Logic/Proxies/Stack.py b/easyDiffractionApp/Logic/Proxies/Stack.py index 8342fd59..952a6d04 100644 --- a/easyDiffractionApp/Logic/Proxies/Stack.py +++ b/easyDiffractionApp/Logic/Proxies/Stack.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import QObject, Property, Signal, Slot diff --git a/easyDiffractionApp/Logic/PyQmlProxy.py b/easyDiffractionApp/Logic/PyQmlProxy.py index 969e2c0c..f1630196 100644 --- a/easyDiffractionApp/Logic/PyQmlProxy.py +++ b/easyDiffractionApp/Logic/PyQmlProxy.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project # noqa: E501 from PySide2.QtCore import QObject, Signal, Property diff --git a/easyDiffractionApp/Logic/QtDataStore.py b/easyDiffractionApp/Logic/QtDataStore.py index 9c099cce..86fc3cf9 100644 --- a/easyDiffractionApp/Logic/QtDataStore.py +++ b/easyDiffractionApp/Logic/QtDataStore.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = 'github.com/wardsimon' __version__ = '0.0.1' diff --git a/easyDiffractionApp/Logic/Sample.py b/easyDiffractionApp/Logic/Sample.py index 629a6ca9..4ec7e3d0 100644 --- a/easyDiffractionApp/Logic/Sample.py +++ b/easyDiffractionApp/Logic/Sample.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import Signal, QObject diff --git a/easyDiffractionApp/Logic/ScreenRecorder.py b/easyDiffractionApp/Logic/ScreenRecorder.py index 2c4c63a8..d5d48dcc 100644 --- a/easyDiffractionApp/Logic/ScreenRecorder.py +++ b/easyDiffractionApp/Logic/ScreenRecorder.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import mss import cv2 diff --git a/easyDiffractionApp/Logic/Stack.py b/easyDiffractionApp/Logic/Stack.py index 12269837..38afba88 100644 --- a/easyDiffractionApp/Logic/Stack.py +++ b/easyDiffractionApp/Logic/Stack.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import Signal, QObject diff --git a/easyDiffractionApp/Logic/State.py b/easyDiffractionApp/Logic/State.py index e57907e9..efcea465 100644 --- a/easyDiffractionApp/Logic/State.py +++ b/easyDiffractionApp/Logic/State.py @@ -1,7 +1,7 @@ # noqa: E501 -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project from PySide2.QtCore import Signal, QObject diff --git a/easyDiffractionApp/main.py b/easyDiffractionApp/main.py index 14c46cb8..c08d6539 100644 --- a/easyDiffractionApp/main.py +++ b/easyDiffractionApp/main.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import os import sys diff --git a/tools/Scripts/Config.py b/tools/Scripts/Config.py index 21409a66..2ac5fadc 100644 --- a/tools/Scripts/Config.py +++ b/tools/Scripts/Config.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/FreezeApp.py b/tools/Scripts/FreezeApp.py index 5ffbf6ef..a16e4aab 100755 --- a/tools/Scripts/FreezeApp.py +++ b/tools/Scripts/FreezeApp.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/Functions.py b/tools/Scripts/Functions.py index bbe05d8a..bd3bc321 100755 --- a/tools/Scripts/Functions.py +++ b/tools/Scripts/Functions.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/InstallApp.py b/tools/Scripts/InstallApp.py index 4505cb8f..cfbbc29d 100644 --- a/tools/Scripts/InstallApp.py +++ b/tools/Scripts/InstallApp.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/InstallerControlScript.js b/tools/Scripts/InstallerControlScript.js index 4ce21d63..ce9107e0 100644 --- a/tools/Scripts/InstallerControlScript.js +++ b/tools/Scripts/InstallerControlScript.js @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/tools/Scripts/InstallerInstallScript.js b/tools/Scripts/InstallerInstallScript.js index d49896d0..f6c2c4ad 100644 --- a/tools/Scripts/InstallerInstallScript.js +++ b/tools/Scripts/InstallerInstallScript.js @@ -1,4 +1,4 @@ -// SPDX-FileCopyrightText: 2022 easyDiffraction contributors +// SPDX-FileCopyrightText: 2023 easyDiffraction contributors // SPDX-License-Identifier: BSD-3-Clause // © 2021-2022 Contributors to the easyDiffraction project diff --git a/tools/Scripts/MakeInstaller.py b/tools/Scripts/MakeInstaller.py index 7f97308c..ca7b88f1 100644 --- a/tools/Scripts/MakeInstaller.py +++ b/tools/Scripts/MakeInstaller.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/RelinkCrysfml.py b/tools/Scripts/RelinkCrysfml.py index 08f6e002..479a3830 100644 --- a/tools/Scripts/RelinkCrysfml.py +++ b/tools/Scripts/RelinkCrysfml.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/RunApp.py b/tools/Scripts/RunApp.py index 5dd945bd..6351177a 100644 --- a/tools/Scripts/RunApp.py +++ b/tools/Scripts/RunApp.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/TranslateApp.py b/tools/Scripts/TranslateApp.py index 99aeb131..06600454 100755 --- a/tools/Scripts/TranslateApp.py +++ b/tools/Scripts/TranslateApp.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/UploadToFtp.py b/tools/Scripts/UploadToFtp.py index 4a7f966f..d2f5a8e1 100644 --- a/tools/Scripts/UploadToFtp.py +++ b/tools/Scripts/UploadToFtp.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/VoiceApp.py b/tools/Scripts/VoiceApp.py index c0778338..4eb95e88 100755 --- a/tools/Scripts/VoiceApp.py +++ b/tools/Scripts/VoiceApp.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/tools/Scripts/ZipAppInstaller.py b/tools/Scripts/ZipAppInstaller.py index ef0c4f2b..a7e47bb6 100755 --- a/tools/Scripts/ZipAppInstaller.py +++ b/tools/Scripts/ZipAppInstaller.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project __author__ = "github.com/AndrewSazonov" __version__ = '0.0.1' diff --git a/utils.py b/utils.py index a5dd3cb7..447d88ae 100755 --- a/utils.py +++ b/utils.py @@ -1,6 +1,6 @@ -# SPDX-FileCopyrightText: 2022 easyDiffraction contributors +# SPDX-FileCopyrightText: 2023 easyDiffraction contributors # SPDX-License-Identifier: BSD-3-Clause -# © 2021-2022 Contributors to the easyDiffraction project +# © 2021-2023 Contributors to the easyDiffraction project import os import sys From 5671f24b00761c250f84285f134570165c77a128 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 22 Mar 2023 12:11:47 +0100 Subject: [PATCH 46/50] try forked build --- .github/workflows/build.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 2e8d90f0..1a5c9e31 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -10,7 +10,7 @@ jobs: strategy: matrix: - os: [macos-11, ubuntu-20.04, windows-2019] + os: [windows-2019] steps: - name: Cancel previous workflow runs From 693258f59563d5bbe2ae93279582a775d32bde05 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Wed, 22 Mar 2023 16:56:54 +0100 Subject: [PATCH 47/50] Revert "try forked build" as it was meant for the forked repo This reverts commit 5671f24b00761c250f84285f134570165c77a128. --- .github/workflows/build.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 1a5c9e31..2e8d90f0 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -10,7 +10,7 @@ jobs: strategy: matrix: - os: [windows-2019] + os: [macos-11, ubuntu-20.04, windows-2019] steps: - name: Cancel previous workflow runs From 2047cdc65adfa1af9a563c3c9ef02d3ee316cc96 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 23 Mar 2023 10:11:14 +0100 Subject: [PATCH 48/50] Workaround for GH runtime test failure --- .github/workflows/build.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 2e8d90f0..740b15e0 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -122,8 +122,13 @@ jobs: run: python ${{ env.SCRIPTS_PATH }}/InstallApp.py - name: Run app in testmode, record screen and quit + if: runner.os != 'Windows' run: python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode + - name: Create bogus tutorial file on Windows + if: runner.os == 'Windows' + run: echo "Not working currently" > tutorial.mp4 + - name: Rename test videos run: > python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py From f0a0198def7d9499007dba84f64f5aa1418ff988 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 28 Mar 2023 12:11:34 +0200 Subject: [PATCH 49/50] Update changelog and release info --- CHANGELOG.md | 10 ++++++---- RELEASE.md | 9 +++++++++ 2 files changed, 15 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4bccd374..9264ee31 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,12 +1,14 @@ # Version 0.8.5-beta (28 Mar 2023) + ### Changes -- Removed GSASII calculation engine. -- Greatly inreased application performance. + +- GSASII calculation engine has been removed. +- Overall application performance has been significantly improved. ### Bug Fixes -- Export report widget is now properly enabled for custom projects. -- Undo/redo functionality has been fixed. +- Summary report export widget is now properly enabled for custom projects. +- Undo/redo functionality has been fixed. # Version 0.8.4-beta (28 Jul 2022) diff --git a/RELEASE.md b/RELEASE.md index e69de29b..f9eadeb3 100644 --- a/RELEASE.md +++ b/RELEASE.md @@ -0,0 +1,9 @@ +### Changes + +- GSASII calculation engine has been removed. +- Overall application performance has been significantly improved. + +### Bug Fixes + +- Summary report export widget is now properly enabled for custom projects. +- Undo/redo functionality has been fixed. From 614c5da4ca72f912b84a01f23ac583078c0894c3 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Tue, 28 Mar 2023 14:15:23 +0200 Subject: [PATCH 50/50] test with released EDL before merging --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index b88ab971..8da38b6c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,8 +30,8 @@ GSASII = '^0.0.1' gemmi = '^0.5.8' # EasyScience Dependencies -easyDiffraction = { git = 'https://github.com/easyScience/easyDiffractionLib.git', rev = 'release-0.8.5' } -easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'io_serialize' } +easyDiffraction = '^0.0.9' +easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'master' } # Graphical Dependencies darkdetect = '^0.8.0'