BALL
1.4.1
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#include <BALL/VIEW/DIALOGS/minimizationDialog.h>
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 | |
AmberConfigurationDialog * | amber_dialog_ |
CharmmConfigurationDialog * | charmm_dialog_ |
MMFF94ConfigurationDialog * | mmff_dialog_ |
Dialog for performing energy minimisations
Definition at line 29 of file minimizationDialog.h.
BALL::VIEW::MinimizationDialog::MinimizationDialog | ( | QWidget * | parent = NULL , |
const char * | name = "MinimizationDialog" |
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) |
Constructor.
virtual BALL::VIEW::MinimizationDialog::~MinimizationDialog | ( | ) | [virtual] |
Destructor.
virtual void BALL::VIEW::MinimizationDialog::accept | ( | ) | [virtual, slot] |
void BALL::VIEW::MinimizationDialog::advancedOptions | ( | ) | [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.
void BALL::VIEW::MinimizationDialog::setAmberDialog | ( | AmberConfigurationDialog * | amber_dialog | ) |
Set the dialog for the AMBER Configuration. Called by MolecularStructure.
void BALL::VIEW::MinimizationDialog::setCharmmDialog | ( | CharmmConfigurationDialog * | charmm_dialog | ) |
Set the dialog for the CHARMM Configuration. Called by MolecularStructure.
void BALL::VIEW::MinimizationDialog::setEnergyDifference | ( | double | energy_difference | ) |
void BALL::VIEW::MinimizationDialog::setMaxGradient | ( | double | max_gradient | ) |
Set the maximum number of iterations for the minimizer.
void BALL::VIEW::MinimizationDialog::setMMFF94Dialog | ( | MMFF94ConfigurationDialog * | dialog | ) |
Set the number of steps between the Scene refreshs.
void BALL::VIEW::MinimizationDialog::setUseConjugateGradient | ( | bool | use_CG | ) |
void BALL::VIEW::MinimizationDialog::setUseShiftedLVMM | ( | bool | use_shifted | ) |
void BALL::VIEW::MinimizationDialog::setUseStrangLBFGS | ( | bool | use_LBFGS | ) |
Definition at line 114 of file minimizationDialog.h.
Definition at line 115 of file minimizationDialog.h.
Definition at line 116 of file minimizationDialog.h.