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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 Q_SLOTS:
virtual void accept();
protected Q_SLOTS:
virtual void enableDCDFileSelected();
void advancedOptions();
void chooseDCDFile();
void timeChanged();
private:
AmberConfigurationDialog* amber_dialog_;
CharmmConfigurationDialog* charmm_dialog_;
MMFF94ConfigurationDialog* mmff_dialog_;
};
} } // namespaces
#endif
global.h
BALL_VIEW_EXPORT
#define BALL_VIEW_EXPORT
Definition COMMON/global.h:52
BALL::String
Definition string.h:57
BALL::VIEW::AmberConfigurationDialog
Definition amberConfigurationDialog.h:33
BALL::VIEW::CharmmConfigurationDialog
Definition charmmConfigurationDialog.h:33
BALL::VIEW::MMFF94ConfigurationDialog
Definition MMFF94ConfigurationDialog.h:33
BALL::VIEW::MolecularDynamicsDialog::~MolecularDynamicsDialog
virtual ~MolecularDynamicsDialog()
BALL::VIEW::MolecularDynamicsDialog::accept
virtual void accept()
BALL::VIEW::MolecularDynamicsDialog::getTimeStep
float getTimeStep() const
BALL::VIEW::MolecularDynamicsDialog::setTemperature
void setTemperature(float temperature)
BALL::VIEW::MolecularDynamicsDialog::chooseDCDFile
void chooseDCDFile()
BALL::VIEW::MolecularDynamicsDialog::setMMFF94Dialog
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
BALL::VIEW::MolecularDynamicsDialog::setNumberOfSteps
void setNumberOfSteps(Size steps)
BALL::VIEW::MolecularDynamicsDialog::getTemperature
float getTemperature() const
BALL::VIEW::MolecularDynamicsDialog::MolecularDynamicsDialog
MolecularDynamicsDialog(QWidget *parent=NULL, const char *name="MolecularDynamicsDialog")
BALL::VIEW::MolecularDynamicsDialog::getNumberOfSteps
Size getNumberOfSteps() const
BALL::VIEW::MolecularDynamicsDialog::timeChanged
void timeChanged()
BALL::VIEW::MolecularDynamicsDialog::selectForceField
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
BALL::VIEW::MolecularDynamicsDialog::getStepsBetweenRefreshs
Size getStepsBetweenRefreshs() const
BALL::VIEW::MolecularDynamicsDialog::setMicroCanonical
void setMicroCanonical(bool state)
BALL::VIEW::MolecularDynamicsDialog::setDCDFile
void setDCDFile(const String &name)
BALL::VIEW::MolecularDynamicsDialog::setAmberDialog
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
BALL::VIEW::MolecularDynamicsDialog::setCharmmDialog
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
BALL::VIEW::MolecularDynamicsDialog::advancedOptions
void advancedOptions()
BALL::VIEW::MolecularDynamicsDialog::setTimeStep
void setTimeStep(float time)
BALL::VIEW::MolecularDynamicsDialog::getSimulationTime
float getSimulationTime() const
BALL::VIEW::MolecularDynamicsDialog::getDCDFile
QString getDCDFile() const
BALL::VIEW::MolecularDynamicsDialog::selectedForceField
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure).
BALL::VIEW::MolecularDynamicsDialog::useMicroCanonical
bool useMicroCanonical() const
BALL::VIEW::MolecularDynamicsDialog::enableDCDFileSelected
virtual void enableDCDFileSelected()
BALL::VIEW::PreferencesEntry::PreferencesEntry
PreferencesEntry()
QDialog
QWidget
BALL::VIEW
Definition constraints.h:35
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
preferencesEntry.h