BALL::VIEW::MinimizationDialog Class Reference
[QT
Dialogs]
Dialog
for performing energy minimisations. More...
#include <minimizationDialog.h>
Inheritance diagram for BALL::VIEW::MinimizationDialog:
[legend]
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). |
|
Detailed Description
Dialog for performing energy minimisations.Member Function Documentation
| 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.
