BALL::VIEW::MinimizationDialog Class Reference
[QT Dialogs]
#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_ |
Detailed Description
Dialog for performing energy minimisations
Constructor & Destructor Documentation
| BALL::VIEW::MinimizationDialog::MinimizationDialog | ( | QWidget * | parent = NULL, |
|
| const char * | name = "MinimizationDialog" | |||
| ) |
Constructor.
| virtual BALL::VIEW::MinimizationDialog::~MinimizationDialog | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| 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.
| double BALL::VIEW::MinimizationDialog::getEnergyDifference | ( | ) | const |
| double BALL::VIEW::MinimizationDialog::getMaxGradient | ( | ) | const |
| Size BALL::VIEW::MinimizationDialog::getMaxIterations | ( | ) | const |
Get the maximum number of iterations of the minimizer.
| Size BALL::VIEW::MinimizationDialog::getRefresh | ( | ) | const |
Get the number of steps between the Scene refresh.
| bool BALL::VIEW::MinimizationDialog::getUseConjugateGradient | ( | ) | const |
| bool BALL::VIEW::MinimizationDialog::getUseShiftedLVMM | ( | ) | const |
| bool BALL::VIEW::MinimizationDialog::getUseStrangLBFGS | ( | ) | const |
| Position BALL::VIEW::MinimizationDialog::selectedForceField | ( | ) | const |
Return the ID of the selected forcefield (see enum values in MolecularStructure).
| void BALL::VIEW::MinimizationDialog::selectForceField | ( | Position | nr | ) |
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 | ) |
Referenced by BALL::VIEW::DemoTutorialDialog::nextStepDemo_().
| void BALL::VIEW::MinimizationDialog::setMaxIterations | ( | Size | n | ) |
Set the maximum number of iterations for the minimizer.
Referenced by BALL::VIEW::DemoTutorialDialog::nextStepDemo_().
| void BALL::VIEW::MinimizationDialog::setMMFF94Dialog | ( | MMFF94ConfigurationDialog * | dialog | ) |
| void BALL::VIEW::MinimizationDialog::setRefresh | ( | Size | n | ) |
Set the number of steps between the Scene refreshs.
Referenced by BALL::VIEW::DemoTutorialDialog::nextStepDemo_().
| void BALL::VIEW::MinimizationDialog::setUseConjugateGradient | ( | bool | use_CG | ) |
| void BALL::VIEW::MinimizationDialog::setUseShiftedLVMM | ( | bool | use_shifted | ) |
| void BALL::VIEW::MinimizationDialog::setUseStrangLBFGS | ( | bool | use_LBFGS | ) |