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moleculardynamics.h
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moleculardynamics.h
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/****************************************************************************
**
** Copyright (C) 2013 Digia Plc and/or its subsidiary(-ies).
** Contact: http://www.qt-project.org/legal
**
** This file is part of the demonstration applications of the Qt Toolkit.
**
** $QT_BEGIN_LICENSE:LGPL$
** Commercial License Usage
** Licensees holding valid commercial Qt licenses may use this file in
** accordance with the commercial license agreement provided with the
** Software or, alternatively, in accordance with the terms contained in
** a written agreement between you and Digia. For licensing terms and
** conditions see http://qt.digia.com/licensing. For further information
** use the contact form at http://qt.digia.com/contact-us.
**
** GNU Lesser General Public License Usage
** Alternatively, this file may be used under the terms of the GNU Lesser
** General Public License version 2.1 as published by the Free Software
** Foundation and appearing in the file LICENSE.LGPL included in the
** packaging of this file. Please review the following information to
** ensure the GNU Lesser General Public License version 2.1 requirements
** will be met: http://www.gnu.org/licenses/old-licenses/lgpl-2.1.html.
**
** In addition, as a special exception, Digia gives you certain additional
** rights. These rights are described in the Digia Qt LGPL Exception
** version 1.1, included in the file LGPL_EXCEPTION.txt in this package.
**
** GNU General Public License Usage
** Alternatively, this file may be used under the terms of the GNU
** General Public License version 3.0 as published by the Free Software
** Foundation and appearing in the file LICENSE.GPL included in the
** packaging of this file. Please review the following information to
** ensure the GNU General Public License version 3.0 requirements will be
** met: http://www.gnu.org/copyleft/gpl.html.
**
**
** $QT_END_LICENSE$
**
****************************************************************************/
#ifndef MOLECULARDYNAMICS_H
#define MOLECULARDYNAMICS_H
#include "cpglquads.h"
#include "cpglcube.h"
#include "simulator.h"
#include "moleculardynamicsrenderer.h"
#include <QtQuick/QQuickItem>
#include <QtGui/QOpenGLShaderProgram>
#include <QElapsedTimer>
#include <QMatrix4x4>
#include <QQuickFramebufferObject>
#include <QThread>
#include <QMutex>
class MolecularDynamics : public QQuickFramebufferObject
{
Q_OBJECT
Q_PROPERTY(double thermostatValue READ thermostatValue WRITE setThermostatValue NOTIFY thermostatValueChanged)
Q_PROPERTY(bool thermostatEnabled READ thermostatEnabled WRITE setThermostatEnabled NOTIFY thermostatEnabledChanged)
Q_PROPERTY(bool forceEnabled READ forceEnabled WRITE setForceEnabled NOTIFY forceEnabledChanged)
Q_PROPERTY(double forceValue READ forceValue WRITE setForceValue NOTIFY forceValueChanged)
Q_PROPERTY(QVector3D systemSize READ systemSize WRITE setSystemSize NOTIFY systemSizeChanged)
Q_PROPERTY(double tilt READ tilt WRITE setTilt NOTIFY tiltChanged)
Q_PROPERTY(double pan READ pan WRITE setPan NOTIFY panChanged)
Q_PROPERTY(double roll READ roll WRITE setRoll NOTIFY rollChanged)
Q_PROPERTY(double zoom READ zoom WRITE setZoom NOTIFY zoomChanged)
Q_PROPERTY(bool running READ running WRITE setRunning NOTIFY runningChanged)
Q_PROPERTY(int atomCount READ atomCount NOTIFY atomCountChanged)
Q_PROPERTY(bool didScaleVelocitiesDueToHighValues READ didScaleVelocitiesDueToHighValues NOTIFY didScaleVelocitiesDueToHighValuesChanged)
Q_PROPERTY(double temperature READ temperature NOTIFY temperatureChanged)
Q_PROPERTY(double kineticEnergy READ kineticEnergy NOTIFY kineticEnergyChanged)
Q_PROPERTY(double potentialEnergy READ potentialEnergy NOTIFY potentialEnergyChanged)
Q_PROPERTY(double pressure READ pressure NOTIFY pressureChanged)
Q_PROPERTY(double time READ time NOTIFY timeChanged)
Q_PROPERTY(bool previousStepCompleted READ previousStepCompleted NOTIFY previousStepCompletedChanged)
public:
MolecularDynamics();
~MolecularDynamics();
MolecularDynamicsRenderer* createRenderer() const;
Q_INVOKABLE void step();
Q_INVOKABLE void save(QString fileName);
Q_INVOKABLE void load(QString fileName);
double thermostatValue() const;
bool thermostatEnabled() const;
bool forceEnabled() const;
double forceValue() const;
QVector3D systemSize() const;
double tilt() const;
double pan() const;
double roll() const;
double zoom() const;
bool running() const;
int atomCount() const;
bool didScaleVelocitiesDueToHighValues() const;
double temperature() const;
double kineticEnergy() const;
double potentialEnergy() const;
double pressure() const;
double time() const;
bool previousStepCompleted() const;
bool simulatorOutputDirty() const;
std::vector<atomDataType> m_positions;
std::vector<unsigned long> m_atomTypes;
public slots:
void setThermostatValue(double arg);
void setThermostatEnabled(bool arg);
void setForceEnabled(bool arg);
void setForceValue(double arg);
void setSystemSize(QVector3D arg);
void setTilt(double arg);
void setPan(double arg);
void setRoll(double arg);
void setZoom(double arg);
void setRunning(bool arg);
void setPreviousStepCompleted(bool arg);
void setSimulatorOutputDirty(bool arg);
private slots:
void setDidScaleVelocitiesDueToHighValues(bool arg);
void setTemperature(double arg);
void setKineticEnergy(double arg);
void setPotentialEnergy(double arg);
void setPressure(double arg);
void setTime(double arg);
void finalizeStep();
signals:
void thermostatValueChanged(double arg);
void thermostatEnabledChanged(bool arg);
void forceEnabledChanged(bool arg);
void forceValueChanged(double arg);
void systemSizeChanged(QVector3D arg);
void tiltChanged(double arg);
void panChanged(double arg);
void rollChanged(double arg);
void zoomChanged(double arg);
void runningChanged(bool arg);
void atomCountChanged(int arg);
void didScaleVelocitiesDueToHighValuesChanged(bool arg);
void temperatureChanged(double arg);
void kineticEnergyChanged(double arg);
void potentialEnergyChanged(double arg);
void pressureChanged(double arg);
void timeChanged(double arg);
void previousStepCompletedChanged(bool arg);
void loaded();
void requestStep();
private slots:
void handleWindowChanged(QQuickWindow *win);
private:
void setAtomCount(int arg);
bool loadIfPlanned();
MolecularDynamicsRenderer *m_renderer;
Simulator m_mdSimulator;
double m_xPoint;
double m_yPoint;
double m_thermostatValue;
bool m_thermostatEnabled;
bool m_forceEnabled;
double m_forceValue;
QVector3D m_systemSize;
double m_tilt;
double m_pan;
double m_roll;
double m_zoom;
QElapsedTimer m_timer;
bool m_running;
int m_atomCount;
QString m_systemToLoad;
bool m_didScaleVelocitiesDueToHighValues;
double m_temperature;
double m_pressure;
double m_kineticEnergy;
double m_potentialEnergy;
double m_time;
bool m_systemSizeIsDirty;
bool m_stepRequested;
bool m_previousStepCompleted;
bool m_simulatorOutputDirty;
bool m_lastStepWasBlocked;
QMutex m_simulatorInputMutex;
QMutex m_simulatorOutputMutex;
QMutex m_simulatorRunningMutex;
QThread m_simulatorWorker;
friend class MolecularDynamicsRenderer;
};
#endif // SQUIRCLE_H