BALL  1.5.0
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 
18 namespace 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 
51  Size getRefresh() const;
52 
54  void setRefresh(Size n);
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
global.h
BALL::VIEW::MinimizationDialog::selectedForceField
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
BALL::VIEW::MinimizationDialog::getRefresh
Size getRefresh() const
Get the number of steps between the Scene refresh.
BALL::VIEW::MinimizationDialog::setUseShiftedLVMM
void setUseShiftedLVMM(bool use_shifted)
BALL::VIEW::MinimizationDialog::setMaxGradient
void setMaxGradient(double max_gradient)
BALL::VIEW::MinimizationDialog::setEnergyDifference
void setEnergyDifference(double energy_difference)
QDialog
BALL::VIEW::AmberConfigurationDialog
Definition: amberConfigurationDialog.h:33
BALL::VIEW::MinimizationDialog::getUseShiftedLVMM
bool getUseShiftedLVMM() const
BALL::VIEW::MinimizationDialog::getMaxGradient
double getMaxGradient() const
BALL::VIEW::MinimizationDialog::getEnergyDifference
double getEnergyDifference() const
BALL::VIEW::MMFF94ConfigurationDialog
Definition: MMFF94ConfigurationDialog.h:33
BALL::VIEW::CharmmConfigurationDialog
Definition: charmmConfigurationDialog.h:33
BALL::VIEW::MinimizationDialog::setMMFF94Dialog
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
BALL::VIEW::MinimizationDialog::setCharmmDialog
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
BALL::VIEW::MinimizationDialog::~MinimizationDialog
virtual ~MinimizationDialog()
Destructor.
BALL::VIEW::PreferencesEntry
Definition: preferencesEntry.h:69
BALL
Definition: constants.h:13
QWidget
BALL::VIEW::MinimizationDialog::setUseConjugateGradient
void setUseConjugateGradient(bool use_CG)
BALL::VIEW::MinimizationDialog::getUseConjugateGradient
bool getUseConjugateGradient() const
BALL::VIEW::MinimizationDialog::selectForceField
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
BALL_SIZE_TYPE
BALL_VIEW_EXPORT
#define BALL_VIEW_EXPORT
Definition: COMMON/global.h:52
BALL::VIEW::MinimizationDialog::setUseStrangLBFGS
void setUseStrangLBFGS(bool use_LBFGS)
preferencesEntry.h
BALL::VIEW::MinimizationDialog::accept
virtual void accept()
BALL::VIEW::MinimizationDialog::MinimizationDialog
MinimizationDialog(QWidget *parent=NULL, const char *name="MinimizationDialog")
Constructor.
BALL::VIEW::MinimizationDialog::getMaxIterations
Size getMaxIterations() const
Get the maximum number of iterations of the minimizer.
BALL::VIEW::MinimizationDialog::setRefresh
void setRefresh(Size n)
Set the number of steps between the Scene refreshs.
BALL::VIEW::MinimizationDialog
Definition: minimizationDialog.h:33
BALL::VIEW::MinimizationDialog::getUseStrangLBFGS
bool getUseStrangLBFGS() const
BALL::VIEW::MinimizationDialog::advancedOptions
void advancedOptions()
Show an dialog for setting the options of the currently selected force field.
BALL::VIEW::MinimizationDialog::setAmberDialog
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
BALL::VIEW::MinimizationDialog::setMaxIterations
void setMaxIterations(Size n)
Set the maximum number of iterations for the minimizer.