Go to the documentation of this file.
5 #ifndef BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H
6 #define BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H
8 #ifndef BALL_COMMON_GLOBAL_H
12 #ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY
16 #include <BALL/VIEW/UIC/ui_minimizationDialog.h>
22 class AmberConfigurationDialog;
23 class CharmmConfigurationDialog;
24 class MMFF94ConfigurationDialog;
31 public Ui_MinimizationDialogData,
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
Size getRefresh() const
Get the number of steps between the Scene refresh.
void setUseShiftedLVMM(bool use_shifted)
void setMaxGradient(double max_gradient)
void setEnergyDifference(double energy_difference)
bool getUseShiftedLVMM() const
double getMaxGradient() const
double getEnergyDifference() const
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
virtual ~MinimizationDialog()
Destructor.
void setUseConjugateGradient(bool use_CG)
bool getUseConjugateGradient() const
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
void setUseStrangLBFGS(bool use_LBFGS)
MinimizationDialog(QWidget *parent=NULL, const char *name="MinimizationDialog")
Constructor.
Size getMaxIterations() const
Get the maximum number of iterations of the minimizer.
void setRefresh(Size n)
Set the number of steps between the Scene refreshs.
bool getUseStrangLBFGS() const
void advancedOptions()
Show an dialog for setting the options of the currently selected force field.
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
void setMaxIterations(Size n)
Set the maximum number of iterations for the minimizer.