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minimizationDialog.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H
#define BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H
#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif
#ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY
# include <BALL/VIEW/KERNEL/preferencesEntry.h>
#endif
#include <BALL/VIEW/UIC/ui_minimizationDialog.h>
namespace BALL
{
namespace VIEW
{
class AmberConfigurationDialog;
class CharmmConfigurationDialog;
class MMFF94ConfigurationDialog;
class BALL_VIEW_EXPORT MinimizationDialog
: public QDialog,
public Ui_MinimizationDialogData,
public PreferencesEntry
{
Q_OBJECT
public:
MinimizationDialog(QWidget* parent = NULL, const char* name = "MinimizationDialog");
virtual ~MinimizationDialog();
Size getMaxIterations() const;
void setMaxIterations(Size n);
Size getRefresh() const;
void setRefresh(Size n);
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);
Position selectedForceField() const;
public Q_SLOTS:
virtual void accept();
void advancedOptions();
private:
AmberConfigurationDialog* amber_dialog_;
CharmmConfigurationDialog* charmm_dialog_;
MMFF94ConfigurationDialog* mmff_dialog_;
};
} // namespace VIEW
} // namespace BALL
#endif
global.h
BALL_VIEW_EXPORT
#define BALL_VIEW_EXPORT
Definition COMMON/global.h:52
BALL::VIEW::AmberConfigurationDialog
Definition amberConfigurationDialog.h:33
BALL::VIEW::CharmmConfigurationDialog
Definition charmmConfigurationDialog.h:33
BALL::VIEW::MMFF94ConfigurationDialog
Definition MMFF94ConfigurationDialog.h:33
BALL::VIEW::MinimizationDialog::setRefresh
void setRefresh(Size n)
Set the number of steps between the Scene refreshs.
BALL::VIEW::MinimizationDialog::getEnergyDifference
double getEnergyDifference() const
BALL::VIEW::MinimizationDialog::~MinimizationDialog
virtual ~MinimizationDialog()
Destructor.
BALL::VIEW::MinimizationDialog::setCharmmDialog
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
BALL::VIEW::MinimizationDialog::setUseConjugateGradient
void setUseConjugateGradient(bool use_CG)
BALL::VIEW::MinimizationDialog::getUseConjugateGradient
bool getUseConjugateGradient() const
BALL::VIEW::MinimizationDialog::getUseShiftedLVMM
bool getUseShiftedLVMM() const
BALL::VIEW::MinimizationDialog::setUseStrangLBFGS
void setUseStrangLBFGS(bool use_LBFGS)
BALL::VIEW::MinimizationDialog::getMaxIterations
Size getMaxIterations() const
Get the maximum number of iterations of the minimizer.
BALL::VIEW::MinimizationDialog::accept
virtual void accept()
BALL::VIEW::MinimizationDialog::setAmberDialog
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
BALL::VIEW::MinimizationDialog::setEnergyDifference
void setEnergyDifference(double energy_difference)
BALL::VIEW::MinimizationDialog::setMMFF94Dialog
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
BALL::VIEW::MinimizationDialog::getRefresh
Size getRefresh() const
Get the number of steps between the Scene refresh.
BALL::VIEW::MinimizationDialog::MinimizationDialog
MinimizationDialog(QWidget *parent=NULL, const char *name="MinimizationDialog")
Constructor.
BALL::VIEW::MinimizationDialog::selectedForceField
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure).
BALL::VIEW::MinimizationDialog::advancedOptions
void advancedOptions()
Show an dialog for setting the options of the currently selected force field.
BALL::VIEW::MinimizationDialog::setMaxGradient
void setMaxGradient(double max_gradient)
BALL::VIEW::MinimizationDialog::getMaxGradient
double getMaxGradient() const
BALL::VIEW::MinimizationDialog::getUseStrangLBFGS
bool getUseStrangLBFGS() const
BALL::VIEW::MinimizationDialog::setUseShiftedLVMM
void setUseShiftedLVMM(bool use_shifted)
BALL::VIEW::MinimizationDialog::setMaxIterations
void setMaxIterations(Size n)
Set the maximum number of iterations for the minimizer.
BALL::VIEW::MinimizationDialog::selectForceField
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
BALL::VIEW::PreferencesEntry::PreferencesEntry
PreferencesEntry()
QDialog
QWidget
BALL::VIEW
Definition constraints.h:35
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
preferencesEntry.h