/********************************************************************** AutoOptTool - Automatic Optimization Tool for Avogadro Copyright (C) 2007,2008 by Marcus D. Hanwell Copyright (C) 2007 by Geoffrey R. Hutchison Copyright (C) 2007 by Benoit Jacob Copyright (C) 2008 by Tim Vandermeersch This file is part of the Avogadro molecular editor project. For more information, see Some code is based on Open Babel For more information, see This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. ***********************************************************************/ #ifndef AUTOOPTTOOL_H #define AUTOOPTTOOL_H #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include namespace Avogadro { class AutoOptThread : public QThread { Q_OBJECT public: AutoOptThread(QObject *parent=0); void setup(Molecule *molecule, OpenBabel::OBForceField* forceField, int algorithm, /* int convergence, */ int steps); void run(); void update(); Q_SIGNALS: void finished(bool calculated); void setupDone(); void setupFailed(); void setupSucces(); public Q_SLOTS: void stop(); private: Molecule *m_molecule; OpenBabel::OBForceField * m_forceField; bool m_velocities; int m_algorithm; //double m_convergence; int m_steps; bool m_stop; QMutex m_mutex; }; /** * @class AutoOptTool * @brief Automatic Optimization Tool * @author Marcus D. Hanwell * * This tool enables the manipulation of the position of * the selected atoms while the optimiser is running. */ class AutoOptTool : public Tool { Q_OBJECT AVOGADRO_TOOL("AutoOptimization", tr("AutoOptimization"), tr("Automatic optimization of molecular geometry")) public: //! Constructor AutoOptTool(QObject *parent = 0); //! Deconstructor virtual ~AutoOptTool(); //! \name Tool Methods //@{ //! \brief Callback methods for ui.actions on the canvas. /*! */ virtual QUndoCommand* mousePressEvent(GLWidget *widget, QMouseEvent *event); virtual QUndoCommand* mouseReleaseEvent(GLWidget *widget, QMouseEvent *event); virtual QUndoCommand* mouseMoveEvent(GLWidget *widget, QMouseEvent *event); virtual QUndoCommand* wheelEvent(GLWidget *widget, QWheelEvent *event); virtual int usefulness() const; virtual bool paint(GLWidget *widget); virtual QWidget* settingsWidget(); /** * Write the tool settings so that they can be saved between sessions. */ virtual void writeSettings(QSettings &settings) const; /** * Read in the settings that have been saved for the tool instance. */ virtual void readSettings(QSettings &settings); public Q_SLOTS: void finished(bool calculated); void setupDone(); void setupFailed(); void setupSucces(); void toggle(); void enable(); void disable(); void abort(); protected: GLWidget * m_glwidget; Atom * m_clickedAtom; bool m_leftButtonPressed; // rotation bool m_midButtonPressed; // scale / zoom bool m_rightButtonPressed; // translation bool m_running; bool m_block; bool m_setupFailed; int m_timerId; ToolGroup * m_toolGroup; QWidget* m_settingsWidget; Eigen::Vector3d m_selectedPrimitivesCenter; // centroid of selected atoms OpenBabel::OBForceField* m_forceField; AutoOptThread * m_thread; std::vector m_forceFieldList; QComboBox* m_comboFF; QComboBox* m_comboAlgorithm; //QSpinBox* m_convergenceSpinBox; QSpinBox* m_stepsSpinBox; QPushButton* m_buttonStartStop; QCheckBox* m_fixedMovable; QCheckBox* m_ignoredMovable; QPoint m_lastDraggingPosition; double m_lastEnergy; void timerEvent(QTimerEvent* event); void translate(GLWidget *widget, const Eigen::Vector3d &what, const QPoint &from, const QPoint &to) const; private Q_SLOTS: void settingsWidgetDestroyed(); }; class AutoOptCommand : public QUndoCommand { public: AutoOptCommand(Molecule *molecule, AutoOptTool *tool, QUndoCommand *parent = 0); void redo(); void undo(); bool mergeWith ( const QUndoCommand * command ); int id() const; private: Molecule m_moleculeCopy; Molecule *m_molecule; AutoOptTool *m_tool; bool undone; }; class AutoOptToolFactory : public QObject, public PluginFactory { Q_OBJECT Q_INTERFACES(Avogadro::PluginFactory) AVOGADRO_TOOL_FACTORY(AutoOptTool) }; } // end namespace Avogadro #endif