display qml scale charges dialog (#1763)

src/gui/CMakeLists.txt

@@ -27,6 +27,7 @@ set(gui_MOC_HDRS
     # Dialogs
     addConfigurationDialog.h
     addForcefieldTermsDialog.h
+    scaleChargesDialog.h
     copySpeciesTermsDialog.h
     dataManagerDialog.h
     editSpeciesDialog.h
@@ -92,7 +93,6 @@ set(gui_UIS
     importCIFDialog.ui
     importSpeciesDialog.ui
     intramolecularTermsDialog.ui
-    scaleChargesDialog.ui
     selectAtomTypeDialog.ui
     selectElementDialog.ui
     selectGenericItemDialog.ui
@@ -149,6 +149,7 @@ set(gui_SRCS
     # Dialogs
     addConfigurationDialogFuncs.cpp
     addForcefieldTermsDialogFuncs.cpp
+    scaleChargesDialogFuncs.cpp
     copySpeciesTermsDialogFuncs.cpp
     dataManagerDialogFuncs.cpp
     editSpeciesDialogFuncs.cpp

src/gui/main.qrc

@@ -191,6 +191,7 @@
     <file>qml/widgets/Text.qml</file>
     <file>qml/widgets/PrettyListView.qml</file>
     <file>qml/AddForcefieldTermsDialog.qml</file>
+    <file>qml/ScaleChargesDialog.qml</file>
     <file>qml/DropDownLabel.qml</file>
     <file>qml/ForceFieldAssign.qml</file>
     <file>qml/ForceFieldAtomTypes.qml</file>

src/gui/menu_species.cpp

@@ -434,29 +434,10 @@ void DissolveWindow::on_SpeciesScaleChargesAction_triggered(bool checked)
     if (!species)
         return;
 
-    static ScaleChargesDialog scaleChargesDialog(this);
-    double scaleFactor = 1.0;
-    if (scaleChargesDialog.exec() == QDialog::Accepted)
+    static ScaleChargesDialog dialog(this);
+    if (dialog.exec() == QDialog::Accepted)
     {
-        if (scaleChargesDialog.scale_)
-            scaleFactor = scaleChargesDialog.scaleValue();
-        else
-        {
-            double scaleTarget = scaleChargesDialog.scaleValue();
-            if (scaleTarget == 0.0)
-            {
-                QMessageBox::warning(this, "Scale atom charges", "Cannot scale atom charges so they sum to 0.",
-                                     QMessageBox::StandardButton::Ok);
-                return;
-            }
-
-            double sum = 0.0;
-            for (auto &atom : species->atoms())
-                sum += atom.charge();
-            scaleFactor = scaleTarget / sum;
-        }
-        for (auto &atom : species->atoms())
-            atom.setCharge(atom.charge() * scaleFactor);
+        auto success = dialog.model->scaleCharges(species, true);
         setModified();
         fullUpdate();
     }

src/gui/models/CMakeLists.txt

@@ -28,6 +28,7 @@ set(models_MOC_HDRS
     procedureNodeModel.h
     rangeVectorModel.h
     renderableGroupManagerModel.h
+    scaleChargesDialogModel.h
     sitesFilterProxy.h
     sitesModel.h
     speciesFilterProxy.h
@@ -91,6 +92,7 @@ set(models_SRCS
     procedureNodeModel.cpp
     rangeVectorModel.cpp
     renderableGroupManagerModel.cpp
+    scaleChargesDialogModel.cpp
     sitesFilterProxy.cpp
     sitesModel.cpp
     speciesAngleModel.cpp

src/gui/models/scaleChargesDialogModel.cpp

@@ -0,0 +1,44 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "gui/models/scaleChargesDialogModel.h"
+#include <QMessageBox>
+
+ScaleChargesDialogModel::ScaleChargesDialogModel() {}
+
+ScaleChargesDialogModel::~ScaleChargesDialogModel() {}
+
+double ScaleChargesDialogModel::value() const { return currentValue_; }
+
+void ScaleChargesDialogModel::updateValue(double newVal) { currentValue_ = newVal; }
+
+void ScaleChargesDialogModel::setOption(Option option) { scaleType_ = option; }
+
+ScaleChargesDialogModel::Option ScaleChargesDialogModel::getOption() { return scaleType_; }
+
+bool ScaleChargesDialogModel::scaleCharges(Species *species, bool showDialogOnError = true)
+{
+    auto scaleFactor = value();
+    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;
+        }
+
+        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);
+
+    return true;
+}

src/gui/models/scaleChargesDialogModel.h

@@ -0,0 +1,49 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "classes/species.h"
+#include <QObject>
+
+class ScaleChargesDialogModel : public QObject
+{
+    Q_OBJECT
+
+    Q_PROPERTY(double value READ value NOTIFY valueSet)
+
+    public:
+    ScaleChargesDialogModel();
+    ~ScaleChargesDialogModel();
+
+    // Enum type to differentiate between usage options for dialog
+    // Can either "Scale" the current value, or "ScaleTo" a given value
+    typedef enum
+    {
+        Scale,
+        ScaleTo
+    } Option;
+    Q_ENUM(Option)
+
+    // User has chosen either to apply Scale or ScaleTo to the charges
+    Q_INVOKABLE void setOption(Option);
+    // Sets the new selected scale value
+    Q_INVOKABLE void updateValue(double);
+
+    // Returns the current option
+    Option getOption();
+
+    // Returns the current scale value
+    double value() const;
+    // Apply scaling operation to species atoms
+    bool scaleCharges(Species *, bool);
+
+    private:
+    double currentValue_{1.0};
+    Option scaleType_;
+
+    Q_SIGNALS:
+    void valueSet();
+    void cancelSelection();
+    void acceptSelection();
+};

src/gui/qml/ScaleChargesDialog.qml

@@ -0,0 +1,88 @@
+import QtQuick
+import QtQuick.Controls
+import QtQuick.Layouts
+import Dissolve
+import "widgets" as D
+
+Page {
+    id: root
+    property double value
+
+    height: 116
+    title: "Scale Charges"
+    visible: true
+    width: 400
+
+    ScaleChargesDialogModel {
+        id: dialogModel
+        objectName: "dialogModel"
+
+        function processSelection(mode, x) {
+            dialogModel.setOption(mode);
+            dialogModel.updateValue(x);
+        }
+    }
+    Item {
+        anchors.fill: parent
+        anchors.margins: 10
+
+        ColumnLayout {
+            anchors.fill: parent
+            spacing: 10
+
+            D.Text {
+                Layout.fillHeight: true
+                Layout.fillWidth: true
+                font.pixelSize: 11
+                text: "Enter the scaling factor to apply to all atoms / the target sum to determine scaling factor from"
+                width: parent.width - 2 * parent.spacing
+                wrapMode: Text.WordWrap
+            }
+            SpinBox {
+                id: scaleSpinBox
+                Layout.alignment: Qt.AlignRight
+                Layout.fillWidth: true
+                editable: true
+                from: -100
+                stepSize: 1
+                to: 100
+                value: dialogModel.value
+            }
+            RowLayout {
+                Layout.alignment: Qt.AlignRight
+                spacing: 10
+
+                D.Button {
+                    id: cancelButton
+                    icon.source: "qrc:/general/icons/false.svg"
+                    text: "Cancel"
+
+                    onClicked: {
+                        dialogModel.cancelSelection();
+                        scaleSpinBox.value = dialogModel.value;
+                    }
+                }
+                D.Button {
+                    id: scaleButton
+                    icon.source: "qrc:/general/icons/true.svg"
+                    text: "Scale"
+
+                    onClicked: {
+                        dialogModel.processSelection(dialogModel.Scale, scaleSpinBox.value);
+                        dialogModel.acceptSelection();
+                    }
+                }
+                D.Button {
+                    id: scaleToButton
+                    icon.source: "qrc:/general/icons/true.svg"
+                    text: "Scale To"
+
+                    onClicked: {
+                        dialogModel.processSelection(dialogModel.ScaleTo, scaleSpinBox.value);
+                        dialogModel.acceptSelection();
+                    }
+                }
+            }
+        }
+    }
+}

src/gui/scaleChargesDialog.h

@@ -1,9 +1,9 @@
 // spdx-license-identifier: gpl-3.0-or-later
-// copyright (c) 2023 team dissolve and contributors
+// copyright (c) 2024 team dissolve and contributors
 
 #pragma once
 
-#include "gui/ui_scaleChargesDialog.h"
+#include "gui/models/scaleChargesDialogModel.h"
 #include <QDialog>
 
 class ScaleChargesDialog : public QDialog
@@ -12,17 +12,7 @@ class ScaleChargesDialog : public QDialog
 
     public:
     ScaleChargesDialog(QWidget *parent);
-    ~ScaleChargesDialog();
-    bool scale_, scaleTo_;
+    ~ScaleChargesDialog() = default;
 
-    private:
-    Ui::ScaleChargesDialog ui_;
-
-    public:
-    double scaleValue() const;
-
-    private Q_SLOTS:
-    void on_CancelButton_clicked(bool checked);
-    void on_ScaleButton_clicked(bool checked);
-    void on_ScaleToButton_clicked(bool checked);
+    ScaleChargesDialogModel *model;
 };