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Peak asymmetries from CrysPy #223

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Merged
merged 5 commits into from
Sep 1, 2022
Merged

Peak asymmetries from CrysPy #223

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b807e40
Implement peak asymmetries
Aug 10, 2022
1e0dae6
Add P1D example with peak asymmetries
Aug 10, 2022
614f65f
Force to use `refl_asymm` branch of EDL
Aug 10, 2022
440c7aa
Use `develop` branch of EDL
Aug 23, 2022
342c0db
Install extras: CFML and GSASII calculation engines
Sep 1, 2022
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3 changes: 3 additions & 0 deletions .github/workflows/build.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -86,6 +86,9 @@ jobs:
- name: Create venv and install Python dependences
run: poetry install

- name: Install extras # How to do it via poetry without pip?
run: poetry run pip install CFML GSASII --extra-index-url https://easyscience.github.io/pypi

- name: Create freezed python app bundle
run: poetry run python ${{ env.SCRIPTS_PATH }}/FreezeApp.py

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12 changes: 12 additions & 0 deletions easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml
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Expand Up @@ -257,6 +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'
}
}
}

EaElements.GroupBox {
title: qsTr("Peak profile")
enabled: ExGlobals.Constants.proxy.experiment.experimentLoaded ||
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84 changes: 84 additions & 0 deletions easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/PeakAsymmetry.qml
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@@ -0,0 +1,84 @@
// SPDX-FileCopyrightText: 2022 easyDiffraction contributors <support@easydiffraction.org>
// SPDX-License-Identifier: BSD-3-Clause
// © 2021-2022 Contributors to the easyDiffraction project <https://github.com/easyScience/easyDiffractionApp>

import QtQuick 2.13
import QtQuick.Controls 2.13

import easyApp.Gui.Style 1.0 as EaStyle
import easyApp.Gui.Elements 1.0 as EaElements
import easyApp.Gui.Logic 1.0 as EaLogic

import Gui.Globals 1.0 as ExGlobals


Grid {
columns: 4
columnSpacing: EaStyle.Sizes.fontPixelSize

Column {
EaElements.Label {
enabled: false
text: qsTr("P1")
}

EaElements.Parameter {
width: inputFieldWidth()
units: ""
text: EaLogic.Utils.toFixed(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p1.value)
onEditingFinished: editParameterValue(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p1["@id"], text)
}
}

Column {
EaElements.Label {
enabled: false
text: qsTr("P2")
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@rozyczko rozyczko Aug 12, 2022

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Is this short name P1, P2 etc. good enough? Shouldn't we have at least a tooltip?
On the other hand, Labels don't really have tooltips so maybe it's too much.

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@rozyczko rozyczko Aug 12, 2022 •
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Also, we might want to add a tooltip or a note about the method used, since apparently there is more than one way to do this correction. This one seems to be the Berar and Baldinozzi correction (?) Specifying this would make the names of the parameters hopefully more meaningfull

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@AndrewSazonov AndrewSazonov Aug 23, 2022

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I agree. This should more clear. I suggest extending it after we switch to the CrysPyV3 interface and confirm that peak asymmetry actually works. I have created a draft issue for the EasyDiffraction project.

}

EaElements.Parameter {
width: inputFieldWidth()
units: ""
text: EaLogic.Utils.toFixed(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p2.value)
onEditingFinished: editParameterValue(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p2["@id"], text)
}
}

Column {
EaElements.Label {
enabled: false
text: qsTr("P3")
}

EaElements.Parameter {
width: inputFieldWidth()
units: ""
text: EaLogic.Utils.toFixed(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p3.value)
onEditingFinished: editParameterValue(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p3["@id"], text)
}
}

Column {
EaElements.Label {
enabled: false
text: qsTr("P4")
}

EaElements.Parameter {
width: inputFieldWidth()
units: ""
text: EaLogic.Utils.toFixed(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p4.value)
onEditingFinished: editParameterValue(ExGlobals.Constants.proxy.parameters.instrumentParametersAsObj.reflex_asymmetry_p4["@id"], text)
}
}

// Logic

function inputFieldWidth() {
return (EaStyle.Sizes.sideBarContentWidth - columnSpacing * (columns - 1)) / columns
}

function editParameterValue(id, value) {
ExGlobals.Constants.proxy.parameters.editParameter(id, parseFloat(value))
}
}
1 change: 1 addition & 0 deletions easyDiffractionApp/Gui/Pages/Experiment/SideBarGroups/qmldir
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Expand Up @@ -11,3 +11,4 @@ PeakProfilePdTof1d 1.0 PeakProfilePdTof1d.qml
BackgroundPdTof1d 1.0 BackgroundPdTof1d.qml

DiffractionRadiation 1.0 DiffractionRadiation.qml
PeakAsymmetry 1.0 PeakAsymmetry.qml
12 changes: 12 additions & 0 deletions easyDiffractionApp/Logic/Experiment.py
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Expand Up @@ -108,6 +108,18 @@ def _loadExperimentCif(self, file_url):
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)

# Get phase parameters
sample_phase_labels = self.parent.l_phase.phases.phase_names
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4 changes: 4 additions & 0 deletions easyDiffractionApp/Logic/Parameters.py
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Expand Up @@ -134,6 +134,10 @@ def _defaultInstrumentParameters(self):
"resolution_w": 0.01,
"resolution_x": 0.0,
"resolution_y": 0.0,
"reflex_asymmetry_p1": 0.0,
"reflex_asymmetry_p2": 0.0,
"reflex_asymmetry_p3": 0.0,
"reflex_asymmetry_p4": 0.0
}

def _setInstrumentParametersAsObj(self):
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4 changes: 4 additions & 0 deletions easyDiffractionApp/Logic/Sample.py
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Expand Up @@ -39,6 +39,10 @@ def _defaultParameters(self, sample):
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

def _defaultCWSample(self):
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