VIEW::MinimizationDialog Class Reference
[QT Dialogs]

Dialog for performing energy minimisations. More...

#include <minimizationDialog.h>

Inheritance diagram for VIEW::MinimizationDialog:

List of all members.

Public Slots
virtual void	accept ()
void	advancedOptions ()
	Show an dialog for setting the options of the currently selected force field.
Public Member Functions
	MinimizationDialog (QWidget *parent=NULL, const char *name="MinimizationDialog")
	Constructor.
virtual	~MinimizationDialog ()
	Destructor.
Size	getMaxIterations () const
	Get the maximum number of iterations of the minimizer.
void	setMaxIterations (Size n)
	Set the maximum number of iterations for the minimizer.
Size	getRefresh () const
	Get the number of steps between the Scene refresh.
void	setRefresh (Size n)
	Set the number of steps between the Scene refreshs.
double	getMaxGradient () const
void	setMaxGradient (double max_gradient)
double	getEnergyDifference () const
void	setEnergyDifference (double energy_difference)
bool	getUseStrangLBFGS () const
void	setUseStrangLBFGS (bool use_LBFGS)
bool	getUseShiftedLVMM () const
void	setUseShiftedLVMM (bool use_shifted)
bool	getUseConjugateGradient () const
void	setUseConjugateGradient (bool use_CG)
void	setAmberDialog (AmberConfigurationDialog *amber_dialog)
	Set the dialog for the AMBER Configuration.
void	setCharmmDialog (CharmmConfigurationDialog *charmm_dialog)
	Set the dialog for the CHARMM Configuration.
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).

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Detailed Description

Dialog for performing energy minimisations.

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Member Function Documentation

void VIEW::MinimizationDialog::setAmberDialog (  AmberConfigurationDialog *  amber_dialog  )

Set the dialog for the AMBER Configuration. Called by MolecularStructure.

void VIEW::MinimizationDialog::setCharmmDialog (  CharmmConfigurationDialog *  charmm_dialog  )

Set the dialog for the CHARMM Configuration. Called by MolecularStructure.