BALL  1.4.1
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BALL::VIEW::MinimizationDialog Class Reference

#include <BALL/VIEW/DIALOGS/minimizationDialog.h>

Inheritance diagram for BALL::VIEW::MinimizationDialog:
QDialog BALL::VIEW::PreferencesEntry

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)
void setCharmmDialog (CharmmConfigurationDialog *charmm_dialog)
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)

Private Attributes

AmberConfigurationDialogamber_dialog_
CharmmConfigurationDialogcharmm_dialog_
MMFF94ConfigurationDialogmmff_dialog_

Detailed Description

Dialog for performing energy minimisations

Definition at line 29 of file minimizationDialog.h.


Constructor & Destructor Documentation

BALL::VIEW::MinimizationDialog::MinimizationDialog ( QWidget parent = NULL,
const char *  name = "MinimizationDialog" 
)

Constructor.

Destructor.


Member Function Documentation

virtual void BALL::VIEW::MinimizationDialog::accept ( ) [virtual, slot]

Show an dialog for setting the options of the currently selected force field.

Get the maximum number of iterations of the minimizer.

Get the number of steps between the Scene refresh.

Return the ID of the selected forcefield (see enum values in MolecularStructure)

Select the forcefield, nr are the enum values in MolecularStructure.

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

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

Set the maximum number of iterations for the minimizer.

Set the number of steps between the Scene refreshs.


Member Data Documentation

Definition at line 114 of file minimizationDialog.h.

Definition at line 115 of file minimizationDialog.h.

Definition at line 116 of file minimizationDialog.h.

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