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feat: ring populations #1969

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feat: ring populations #1969

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6161d56
added in ringPopulation skeleton
Danbr4d Sep 5, 2024
e3b3e17
ringPopulation files
Danbr4d Sep 5, 2024
2c29b8b
added in moduleType
Danbr4d Sep 6, 2024
8a4e101
renamed variables
Danbr4d Sep 9, 2024
d0e6e27
beginings of functionality
Danbr4d Sep 10, 2024
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1 change: 1 addition & 0 deletions src/module/module.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -46,6 +46,7 @@ EnumOptions<ModuleTypes::ModuleType> moduleTypes_("ModuleType", {{ModuleTypes::A
{ModuleTypes::NeutronSQ, "NeutronSQ"},
{ModuleTypes::OrientedSDF, "OrientedSDF"},
{ModuleTypes::QSpecies, "QSpecies"},
{ModuleTypes::RingPopulations, "RingPopulations"},
{ModuleTypes::SDF, "SDF"},
{ModuleTypes::SiteRDF, "SiteRDF"},
{ModuleTypes::SQ, "SQ"},
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1 change: 1 addition & 0 deletions src/module/types.h
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Expand Up @@ -40,6 +40,7 @@ enum ModuleType
NeutronSQ,
OrientedSDF,
QSpecies,
RingPopulations,
SDF,
SiteRDF,
Skeleton,
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3 changes: 3 additions & 0 deletions src/modules/registry.cpp
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Expand Up @@ -31,6 +31,7 @@
#include "modules/neutronSQ/neutronSQ.h"
#include "modules/orientedSDF/orientedSDF.h"
#include "modules/qSpecies/qSpecies.h"
#include "modules/ringPopulations/ringPopulations.h"
#include "modules/sdf/sdf.h"
#include "modules/siteRDF/siteRDF.h"
#include "modules/sq/sq.h"
Expand Down Expand Up @@ -84,6 +85,8 @@ ModuleRegistry::ModuleRegistry()
registerProducer<ModifierOSitesModule>(ModuleTypes::ModifierOSites,
"Calculate the percentage FO, BO and NBO bonded to a modifier atom", "Analysis");
registerProducer<QSpeciesModule>(ModuleTypes::QSpecies, "Calculate QSpecies of a network former", "Analysis");
registerProducer<RingPopulationsModule>(ModuleTypes::RingPopulations, "Calculate the size of rings in a system",
"Analysis");
registerProducer<SDFModule>(ModuleTypes::SDF, "Calculate spatial density functions around oriented sites", "Analysis");
registerProducer<SiteRDFModule>(ModuleTypes::SiteRDF, "Calculate radial distribution functions between sites", "Analysis");
registerProducer<SQModule>(ModuleTypes::SQ, "Transform g(r) into unweighted S(Q)", "Correlation Functions");
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1 change: 1 addition & 0 deletions src/modules/ringPopulations/CMakeLists.txt
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@@ -0,0 +1 @@
dissolve_add_module(ringPopulations.h ringPopulations)
1 change: 1 addition & 0 deletions src/modules/ringPopulations/gui/CMakeLists.txt
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@@ -0,0 +1 @@
dissolve_add_module_gui(ringPopulations)
39 changes: 39 additions & 0 deletions src/modules/ringPopulations/gui/ringPopulationsWidget.h
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@@ -0,0 +1,39 @@
// SPDX-License-Identifier: GPL-3.0-or-later
// Copyright (c) 2024 Team Dissolve and contributors

#pragma once

#include "modules/ringPopulations/gui/ui_ringPopulationsWidget.h"
#include "modules/widget.h"

// Forward Declarations
class RingPopulationsModule;
class DataViewer;

// Module Widget
class RingPopulationsModuleWidget : public ModuleWidget
{
// All Qt declarations derived from QObject must include this macro
Q_OBJECT

private:
// Associated Module
RingPopulationsModule *module_;

public:
RingPopulationsModuleWidget(QWidget *parent, RingPopulationsModule *module, Dissolve &dissolve);

/*
* UI
*/
private:
// Main form declaration
Ui::RingPopulationsModuleWidget ui_;

// DataViewer contained within this widget
DataViewer *ringPopulationsGraph_;

public:
// Update controls within widget
void updateControls(const Flags<ModuleWidget::UpdateFlags> &updateFlags = {}) override;
};
286 changes: 286 additions & 0 deletions src/modules/ringPopulations/gui/ringPopulationsWidget.ui
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@@ -0,0 +1,286 @@
<?xml version="1.0" encoding="UTF-8"?>
<ui version="4.0">
<class>RingPopulationsModuleWidget</class>
<widget class="QWidget" name="RingPopulationsModuleWidget">
<property name="geometry">
<rect>
<x>0</x>
<y>0</y>
<width>597</width>
<height>422</height>
</rect>
</property>
<property name="sizePolicy">
<sizepolicy hsizetype="Preferred" vsizetype="Preferred">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="font">
<font>
<pointsize>8</pointsize>
</font>
</property>
<property name="windowTitle">
<string>RingPopulations Controls</string>
</property>
<layout class="QVBoxLayout" name="verticalLayout">
<property name="leftMargin">
<number>4</number>
</property>
<property name="topMargin">
<number>4</number>
</property>
<property name="rightMargin">
<number>4</number>
</property>
<property name="bottomMargin">
<number>4</number>
</property>
<item>
<widget class="DataWidget" name="RingPopulationsPlotWidget" native="true">
<property name="sizePolicy">
<sizepolicy hsizetype="Expanding" vsizetype="Expanding">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
</widget>
</item>
<item>
<widget class="QGroupBox" name="groupBox">
<property name="sizePolicy">
<sizepolicy hsizetype="Expanding" vsizetype="Preferred">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="title">
<string>Oygen Sites</string>
</property>
<layout class="QHBoxLayout" name="horizontalLayout_13">
<property name="spacing">
<number>4</number>
</property>
<property name="leftMargin">
<number>4</number>
</property>
<property name="topMargin">
<number>4</number>
</property>
<property name="rightMargin">
<number>4</number>
</property>
<property name="bottomMargin">
<number>4</number>
</property>
<item>
<widget class="QGroupBox" name="FreeOxygensGroup">
<property name="sizePolicy">
<sizepolicy hsizetype="Minimum" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="title">
<string>Free Sites</string>
</property>
<property name="flat">
<bool>false</bool>
</property>
<property name="checkable">
<bool>false</bool>
</property>
<layout class="QHBoxLayout" name="horizontalLayout_10">
<property name="leftMargin">
<number>4</number>
</property>
<property name="topMargin">
<number>4</number>
</property>
<property name="rightMargin">
<number>4</number>
</property>
<property name="bottomMargin">
<number>4</number>
</property>
<item>
<widget class="SampledDoubleLabel" name="FOResultFrame">
<property name="sizePolicy">
<sizepolicy hsizetype="Expanding" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="frameShape">
<enum>QFrame::StyledPanel</enum>
</property>
<property name="frameShadow">
<enum>QFrame::Raised</enum>
</property>
</widget>
</item>
</layout>
</widget>
</item>
<item>
<widget class="QGroupBox" name="groupBox_2">
<property name="sizePolicy">
<sizepolicy hsizetype="Minimum" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="minimumSize">
<size>
<width>0</width>
<height>50</height>
</size>
</property>
<property name="title">
<string>Bridging Sites</string>
</property>
<layout class="QHBoxLayout" name="horizontalLayout_11">
<property name="leftMargin">
<number>4</number>
</property>
<property name="topMargin">
<number>4</number>
</property>
<property name="rightMargin">
<number>4</number>
</property>
<property name="bottomMargin">
<number>4</number>
</property>
<item>
<widget class="SampledDoubleLabel" name="BOResultFrame">
<property name="sizePolicy">
<sizepolicy hsizetype="Expanding" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="frameShape">
<enum>QFrame::StyledPanel</enum>
</property>
<property name="frameShadow">
<enum>QFrame::Raised</enum>
</property>
</widget>
</item>
</layout>
</widget>
</item>
<item>
<widget class="QGroupBox" name="groupBox_3">
<property name="sizePolicy">
<sizepolicy hsizetype="Minimum" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="title">
<string>Non-Bridging Sites</string>
</property>
<layout class="QHBoxLayout" name="horizontalLayout_12">
<property name="leftMargin">
<number>4</number>
</property>
<property name="topMargin">
<number>4</number>
</property>
<property name="rightMargin">
<number>4</number>
</property>
<property name="bottomMargin">
<number>4</number>
</property>
<item>
<widget class="SampledDoubleLabel" name="NBOResultFrame">
<property name="sizePolicy">
<sizepolicy hsizetype="Expanding" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="frameShape">
<enum>QFrame::StyledPanel</enum>
</property>
<property name="frameShadow">
<enum>QFrame::Raised</enum>
</property>
</widget>
</item>
</layout>
</widget>
</item>
<item>
<widget class="QGroupBox" name="groupBox_4">
<property name="enabled">
<bool>true</bool>
</property>
<property name="sizePolicy">
<sizepolicy hsizetype="Minimum" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="title">
<string>Odd Sites</string>
</property>
<layout class="QHBoxLayout" name="horizontalLayout">
<item>
<widget class="SampledDoubleLabel" name="OddOResultsFrame">
<property name="sizePolicy">
<sizepolicy hsizetype="Expanding" vsizetype="Minimum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="frameShape">
<enum>QFrame::StyledPanel</enum>
</property>
<property name="frameShadow">
<enum>QFrame::Raised</enum>
</property>
</widget>
</item>
</layout>
</widget>
</item>
<item>
<spacer name="horizontalSpacer_3">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>140</width>
<height>20</height>
</size>
</property>
</spacer>
</item>
</layout>
</widget>
</item>
</layout>
</widget>
<customwidgets>
<customwidget>
<class>DataWidget</class>
<extends>QWidget</extends>
<header>gui/dataWidget.h</header>
<container>1</container>
</customwidget>
<customwidget>
<class>SampledDoubleLabel</class>
<extends>QFrame</extends>
<header>gui/widgets/sampledDoubleLabel.h</header>
<container>1</container>
</customwidget>
</customwidgets>
<resources/>
<connections/>
</ui>
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