BALL
1.4.1
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00001 // -*- Mode: C++; tab-width: 2; -*- 00002 // vi: set ts=2: 00003 // 00004 00005 #ifndef BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H 00006 #define BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H 00007 00008 #ifndef BALL_COMMON_GLOBAL_H 00009 # include <BALL/COMMON/global.h> 00010 #endif 00011 00012 #ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY 00013 # include <BALL/VIEW/KERNEL/preferencesEntry.h> 00014 #endif 00015 00016 #include <BALL/VIEW/UIC/ui_minimizationDialog.h> 00017 00018 namespace BALL 00019 { 00020 namespace VIEW 00021 { 00022 class AmberConfigurationDialog; 00023 class CharmmConfigurationDialog; 00024 class MMFF94ConfigurationDialog; 00025 00029 class BALL_VIEW_EXPORT MinimizationDialog 00030 : public QDialog, 00031 public Ui_MinimizationDialogData, 00032 public PreferencesEntry 00033 { 00034 Q_OBJECT 00035 00036 public: 00037 00039 MinimizationDialog(QWidget* parent = NULL, const char* name = "MinimizationDialog"); 00040 00042 virtual ~MinimizationDialog(); 00043 00045 Size getMaxIterations() const; 00046 00048 void setMaxIterations(Size n); 00049 00051 Size getRefresh() const; 00052 00054 void setRefresh(Size n); 00055 00057 double getMaxGradient() const; 00058 00060 void setMaxGradient(double max_gradient); 00061 00063 double getEnergyDifference() const; 00064 00066 void setEnergyDifference(double energy_difference); 00067 00069 bool getUseStrangLBFGS() const; 00070 00072 void setUseStrangLBFGS(bool use_LBFGS); 00073 00075 bool getUseShiftedLVMM() const; 00076 00078 void setUseShiftedLVMM(bool use_shifted); 00079 00081 bool getUseConjugateGradient() const; 00082 00084 void setUseConjugateGradient(bool use_CG); 00085 00089 void setAmberDialog(AmberConfigurationDialog* amber_dialog); 00090 00094 void setCharmmDialog(CharmmConfigurationDialog* charmm_dialog); 00095 00097 void setMMFF94Dialog(MMFF94ConfigurationDialog* dialog); 00098 00100 void selectForceField(Position nr); 00101 00103 Position selectedForceField() const; 00104 00105 public slots: 00106 00108 virtual void accept(); 00109 00111 void advancedOptions(); 00112 00113 private: 00114 AmberConfigurationDialog* amber_dialog_; 00115 CharmmConfigurationDialog* charmm_dialog_; 00116 MMFF94ConfigurationDialog* mmff_dialog_; 00117 }; 00118 00119 } // namespace VIEW 00120 } // namespace BALL 00121 00122 #endif