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refactor: Modify charge dialogs qml (#1787)
Co-authored-by: Tristan Youngs <tristan.youngs@stfc.ac.uk>
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,72 @@ | ||
| // SPDX-License-Identifier: GPL-3.0-or-later | ||
| // Copyright (c) 2024 Team Dissolve and contributors | ||
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| #include "gui/models/modifyChargesModel.h" | ||
| #include <QMessageBox> | ||
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| ModifyChargesModel::ModifyChargesModel() {} | ||
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| ModifyChargesModel::~ModifyChargesModel() {} | ||
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| double ModifyChargesModel::scaleValue() const { return currentScaleValue_; } | ||
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| double ModifyChargesModel::smoothValue() const { return currentSmoothValue_; } | ||
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| int ModifyChargesModel::sigFigValue() const { return currentSigFigValue_; } | ||
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| void ModifyChargesModel::updateScaleValue(double newValue) { currentScaleValue_ = newValue; } | ||
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| void ModifyChargesModel::updateSmoothValue(double newValue) { currentSmoothValue_ = newValue; } | ||
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| void ModifyChargesModel::updateSigFigValue(int newValue) { currentSigFigValue_ = newValue; } | ||
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| void ModifyChargesModel::setScaleType(ScaleType option) { scaleType_ = option; } | ||
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| ModifyChargesModel::ScaleType ModifyChargesModel::getScaleType() { return scaleType_; } | ||
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| void ModifyChargesModel::setModifier(ModifyChargesModel::ModifyBy option) { modify_ = option; } | ||
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| ModifyChargesModel::ModifyBy ModifyChargesModel::getModifier() { return modify_; } | ||
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| bool ModifyChargesModel::scale(Species *species, bool showDialogOnError = true) | ||
| { | ||
| auto scaleFactor = scaleValue(); | ||
| if (scaleType_ != Scale) | ||
| { | ||
| auto scaleTarget = scaleFactor; | ||
| if (fabs(scaleTarget) < 1.0e-6) | ||
| { | ||
| if (showDialogOnError) | ||
| { | ||
| QMessageBox::warning(nullptr, "Scale atom charges", "Cannot scale atom charges so they sum to 0.", | ||
| QMessageBox::StandardButton::Ok); | ||
| } | ||
| return false; | ||
| } | ||
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| auto sum = 0.0; | ||
| for (auto &atom : species->atoms()) | ||
| sum += atom.charge(); | ||
| scaleFactor = scaleTarget / sum; | ||
| } | ||
| for (auto &atom : species->atoms()) | ||
| atom.setCharge(atom.charge() * scaleFactor); | ||
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| return true; | ||
| } | ||
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| void ModifyChargesModel::smooth(Species *species) | ||
| { | ||
| auto targetSum = smoothValue(); | ||
| auto sum = species->totalCharge(false), shiftVal = 0.0; | ||
| shiftVal = (sum - targetSum) / species->nAtoms(); | ||
| for (auto &atom : species->atoms()) | ||
| atom.setCharge(atom.charge() - shiftVal); | ||
| } | ||
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| void ModifyChargesModel::reduceSignificantFigures(Species *species) | ||
| { | ||
| auto significantFigures = sigFigValue(); | ||
| for (auto &atom : species->atoms()) | ||
| atom.setCharge(std::round(atom.charge() * std::pow(10, significantFigures)) / std::pow(10, significantFigures)); | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,85 @@ | ||
| // SPDX-License-Identifier: GPL-3.0-or-later | ||
| // Copyright (c) 2024 Team Dissolve and contributors | ||
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| #pragma once | ||
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| #include "classes/species.h" | ||
| #include <QObject> | ||
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| class ModifyChargesModel : public QObject | ||
| { | ||
| Q_OBJECT | ||
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| Q_PROPERTY(double scaleValue READ scaleValue NOTIFY valueSet) | ||
| Q_PROPERTY(double smoothValue READ smoothValue NOTIFY valueSet) | ||
| Q_PROPERTY(int sigFigValue READ sigFigValue NOTIFY valueSet) | ||
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| public: | ||
| ModifyChargesModel(); | ||
| ~ModifyChargesModel(); | ||
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| // Enum type to differentiate between operations for mofiying charges | ||
| enum ModifyBy | ||
| { | ||
| Scaling, | ||
| Smoothing, | ||
| ReduceSigFig | ||
| }; | ||
| Q_ENUM(ModifyBy) | ||
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| // Enum type to differentiate between usage options for dialog | ||
| // Can either "Scale" the current value, or "ScaleTo" a given value | ||
| enum ScaleType | ||
| { | ||
| Scale, | ||
| ScaleTo | ||
| }; | ||
| Q_ENUM(ScaleType) | ||
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| private: | ||
| // Contains the current value to be used for scaling charges | ||
| double currentScaleValue_{1.0}; | ||
| // Contains the current value to be used for smoothing charges | ||
| double currentSmoothValue_{0.0}; | ||
| // Contains the current value to be used for reducing significant figures on charges | ||
| int currentSigFigValue_{3}; | ||
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| // Contains the current setting for scale type (Scale or ScaleTo) | ||
| ScaleType scaleType_; | ||
| // Contains the attribute (scaling, smoothing, sig fig) that will currently be modified by the model | ||
| ModifyBy modify_; | ||
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| public: | ||
| // Sets the new selected scale value | ||
| Q_INVOKABLE void updateScaleValue(double); | ||
| // Sets the new selected smooth value | ||
| Q_INVOKABLE void updateSmoothValue(double); | ||
| // Sets the new selected significant figures | ||
| Q_INVOKABLE void updateSigFigValue(int); | ||
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| // User has chosen either to apply Scale or ScaleTo to the charges | ||
| Q_INVOKABLE void setScaleType(ScaleType); | ||
| // Returns the current scale type option | ||
| ScaleType getScaleType(); | ||
| // Returns the current modifier option | ||
| ModifyBy getModifier(); | ||
| // Sets the current modifier option | ||
| void setModifier(ModifyBy); | ||
| // Returns the current scale value | ||
| double scaleValue() const; | ||
| // Returns the current smooth value | ||
| double smoothValue() const; | ||
| // Returns the current significant figures | ||
| int sigFigValue() const; | ||
| // Apply scaling operation to species atoms charges | ||
| bool scale(Species *, bool); | ||
| // Apply smoothing operation to species atoms charges | ||
| void smooth(Species *); | ||
| // Reduce significant figures on species atoms charges | ||
| void reduceSignificantFigures(Species *); | ||
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| Q_SIGNALS: | ||
| void valueSet(); | ||
| void cancelSelection(); | ||
| void acceptSelection(); | ||
| }; |
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