/usr/include/BALL/VIEW/DIALOGS/minimizationDialog.h is in libballview1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// 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;
/** Dialog for performing energy minimisations
\ingroup ViewDialogs
*/
class BALL_VIEW_EXPORT MinimizationDialog
: public QDialog,
public Ui_MinimizationDialogData,
public PreferencesEntry
{
Q_OBJECT
public:
/// Constructor
MinimizationDialog(QWidget* parent = NULL, const char* name = "MinimizationDialog");
/// Destructor
virtual ~MinimizationDialog();
/// Get the maximum number of iterations of the minimizer.
Size getMaxIterations() const;
/// Set the maximum number of iterations for the minimizer.
void setMaxIterations(Size n);
/// Get the number of steps between the Scene refresh.
Size getRefresh() const;
/// Set the number of steps between the Scene refreshs.
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);
/** Set the dialog for the AMBER Configuration.
Called by MolecularStructure.
*/
void setAmberDialog(AmberConfigurationDialog* amber_dialog);
/** Set the dialog for the CHARMM Configuration.
Called by MolecularStructure.
*/
void setCharmmDialog(CharmmConfigurationDialog* charmm_dialog);
///
void setMMFF94Dialog(MMFF94ConfigurationDialog* dialog);
/// Select the forcefield, nr are the enum values in MolecularStructure
void selectForceField(Position nr);
/// Return the ID of the selected forcefield (see enum values in MolecularStructure)
Position selectedForceField() const;
public slots:
///
virtual void accept();
/// Show an dialog for setting the options of the currently selected force field.
void advancedOptions();
private:
AmberConfigurationDialog* amber_dialog_;
CharmmConfigurationDialog* charmm_dialog_;
MMFF94ConfigurationDialog* mmff_dialog_;
};
} // namespace VIEW
} // namespace BALL
#endif
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