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 ~MolecularDynamicsDialog()
float getTimeStep() const
void setTemperature(float temperature)
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
void setNumberOfSteps(Size steps)
float getTemperature() const
MolecularDynamicsDialog(QWidget *parent=NULL, const char *name="MolecularDynamicsDialog")
Size getNumberOfSteps() const
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
Size getStepsBetweenRefreshs() const
void setMicroCanonical(bool state)
void setDCDFile(const String &name)
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
void setTimeStep(float time)
float getSimulationTime() const
QString getDCDFile() const
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
bool useMicroCanonical() const
virtual void enableDCDFileSelected()