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,
void setRefresh(Size n)
Set the number of steps between the Scene refreshs.
double getEnergyDifference() const
virtual ~MinimizationDialog()
Destructor.
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
void setUseConjugateGradient(bool use_CG)
bool getUseConjugateGradient() const
bool getUseShiftedLVMM() const
void setUseStrangLBFGS(bool use_LBFGS)
Size getMaxIterations() const
Get the maximum number of iterations of the minimizer.
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
void setEnergyDifference(double energy_difference)
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
Size getRefresh() const
Get the number of steps between the Scene refresh.
MinimizationDialog(QWidget *parent=NULL, const char *name="MinimizationDialog")
Constructor.
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
void advancedOptions()
Show an dialog for setting the options of the currently selected force field.
void setMaxGradient(double max_gradient)
double getMaxGradient() const
bool getUseStrangLBFGS() const
void setUseShiftedLVMM(bool use_shifted)
void setMaxIterations(Size n)
Set the maximum number of iterations for the minimizer.
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.