BALL 1.5.0
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minimizationDialog.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H
6#define BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H
7
8#ifndef BALL_COMMON_GLOBAL_H
9# include <BALL/COMMON/global.h>
10#endif
11
12#ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY
14#endif
15
16#include <BALL/VIEW/UIC/ui_minimizationDialog.h>
17
18namespace BALL
19{
20 namespace VIEW
21 {
22 class AmberConfigurationDialog;
23 class CharmmConfigurationDialog;
24 class MMFF94ConfigurationDialog;
25
30 : public QDialog,
31 public Ui_MinimizationDialogData,
32 public PreferencesEntry
33 {
34 Q_OBJECT
35
36 public:
37
39 MinimizationDialog(QWidget* parent = NULL, const char* name = "MinimizationDialog");
40
43
46
49
52
55
57 double getMaxGradient() const;
58
60 void setMaxGradient(double max_gradient);
61
63 double getEnergyDifference() const;
64
66 void setEnergyDifference(double energy_difference);
67
69 bool getUseStrangLBFGS() const;
70
72 void setUseStrangLBFGS(bool use_LBFGS);
73
75 bool getUseShiftedLVMM() const;
76
78 void setUseShiftedLVMM(bool use_shifted);
79
82
84 void setUseConjugateGradient(bool use_CG);
85
90
95
98
101
104
105 public Q_SLOTS:
106
108 virtual void accept();
109
112
113 private:
114 AmberConfigurationDialog* amber_dialog_;
115 CharmmConfigurationDialog* charmm_dialog_;
116 MMFF94ConfigurationDialog* mmff_dialog_;
117 };
118
119 } // namespace VIEW
120} // namespace BALL
121
122#endif
void setRefresh(Size n)
Set the number of steps between the Scene refreshs.
double getEnergyDifference() const
virtual ~MinimizationDialog()
Destructor.
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
void setUseConjugateGradient(bool use_CG)
void setUseStrangLBFGS(bool use_LBFGS)
Size getMaxIterations() const
Get the maximum number of iterations of the minimizer.
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
void setEnergyDifference(double energy_difference)
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
Size getRefresh() const
Get the number of steps between the Scene refresh.
MinimizationDialog(QWidget *parent=NULL, const char *name="MinimizationDialog")
Constructor.
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
void advancedOptions()
Show an dialog for setting the options of the currently selected force field.
void setMaxGradient(double max_gradient)
void setUseShiftedLVMM(bool use_shifted)
void setMaxIterations(Size n)
Set the maximum number of iterations for the minimizer.
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
#define BALL_VIEW_EXPORT