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5 #ifndef BALL_VIEW_DIALOGS_MOLECULARDYNAMICSDIALOG_H
6 #define BALL_VIEW_DIALOGS_MOLECULARDYNAMICSDIALOG_H
8 #ifndef BALL_COMMON_GLOBAL_H
12 #ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY
16 #include <BALL/VIEW/UIC/ui_molecularDynamicsDialog.h>
22 class AmberConfigurationDialog;
23 class CharmmConfigurationDialog;
24 class MMFF94ConfigurationDialog;
31 public Ui_MolecularDynamicsDialogData,
virtual void enableDCDFileSelected()
Size getNumberOfSteps() const
void setNumberOfSteps(Size steps)
void setTemperature(float temperature)
MolecularDynamicsDialog(QWidget *parent=NULL, const char *name="MolecularDynamicsDialog")
virtual ~MolecularDynamicsDialog()
float getTemperature() const
float getSimulationTime() const
QString getDCDFile() const
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
void setDCDFile(const String &name)
void setMicroCanonical(bool state)
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
bool useMicroCanonical() const
Size getStepsBetweenRefreshs() const
float getTimeStep() const
void setTimeStep(float time)