molecularDynamicsDialog.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#ifndef BALL_VIEW_DIALOGS_MOLECULARDYNAMICSDIALOG_H
#define BALL_VIEW_DIALOGS_MOLECULARDYNAMICSDIALOG_H

#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif

#ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY
# include <BALL/VIEW/KERNEL/preferencesEntry.h>
#endif

#include <BALL/VIEW/UIC/ui_molecularDynamicsDialog.h>

namespace BALL
{
  namespace VIEW
  {
    class AmberConfigurationDialog;
    class CharmmConfigurationDialog;
    class MMFF94ConfigurationDialog;

class BALL_VIEW_EXPORT MolecularDynamicsDialog 
  : public QDialog,
    public Ui_MolecularDynamicsDialogData,
    public PreferencesEntry
{
    Q_OBJECT

    public:

    MolecularDynamicsDialog(QWidget* parent = NULL, const char* name = "MolecularDynamicsDialog" );

    virtual ~MolecularDynamicsDialog();

    float getSimulationTime() const;

    Size getNumberOfSteps() const;

    void setNumberOfSteps(Size steps);
  
    void setTimeStep(float time);

    float getTimeStep() const;

    bool useMicroCanonical() const;
    
    void setMicroCanonical(bool state);

    void setTemperature(float temperature);

    float getTemperature() const;

    QString getDCDFile() const;

    void setDCDFile(const String& name);

    Size getStepsBetweenRefreshs() const;
    
    void setAmberDialog(AmberConfigurationDialog* amber_dialog);
    
    void setCharmmDialog(CharmmConfigurationDialog* charmm_dialog);
    
    void setMMFF94Dialog(MMFF94ConfigurationDialog* dialog);
    
    void selectForceField(Position nr);
    
    Position selectedForceField() const;

    public slots:
        
    virtual void accept();

    protected slots:

    virtual void enableDCDFileSelected();
    
    void advancedOptions();
  
    void chooseDCDFile();
  
    void timeChanged();

    private:
    AmberConfigurationDialog* amber_dialog_;
    CharmmConfigurationDialog* charmm_dialog_;
    MMFF94ConfigurationDialog* mmff_dialog_;
};

} } // namespaces
#endif

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