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_MOLECULARDYNAMICSDIALOG_H 00006 #define BALL_VIEW_DIALOGS_MOLECULARDYNAMICSDIALOG_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_molecularDynamicsDialog.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 MolecularDynamicsDialog 00030 : public QDialog, 00031 public Ui_MolecularDynamicsDialogData, 00032 public PreferencesEntry 00033 { 00034 Q_OBJECT 00035 00036 public: 00037 00039 MolecularDynamicsDialog(QWidget* parent = NULL, const char* name = "MolecularDynamicsDialog" ); 00040 00042 virtual ~MolecularDynamicsDialog(); 00043 00045 float getSimulationTime() const; 00046 00048 Size getNumberOfSteps() const; 00049 00051 void setNumberOfSteps(Size steps); 00052 00054 void setTimeStep(float time); 00055 00057 float getTimeStep() const; 00058 00060 bool useMicroCanonical() const; 00061 00063 void setMicroCanonical(bool state); 00064 00066 void setTemperature(float temperature); 00067 00069 float getTemperature() const; 00070 00072 QString getDCDFile() const; 00073 00075 void setDCDFile(const String& name); 00076 00078 Size getStepsBetweenRefreshs() const; 00079 00081 void setAmberDialog(AmberConfigurationDialog* amber_dialog); 00082 00084 void setCharmmDialog(CharmmConfigurationDialog* charmm_dialog); 00085 00087 void setMMFF94Dialog(MMFF94ConfigurationDialog* dialog); 00088 00090 void selectForceField(Position nr); 00091 00093 Position selectedForceField() const; 00094 00095 public slots: 00096 00098 virtual void accept(); 00099 00100 protected slots: 00101 00102 virtual void enableDCDFileSelected(); 00103 00105 void advancedOptions(); 00106 00108 void chooseDCDFile(); 00109 00110 void timeChanged(); 00111 00112 private: 00113 AmberConfigurationDialog* amber_dialog_; 00114 CharmmConfigurationDialog* charmm_dialog_; 00115 MMFF94ConfigurationDialog* mmff_dialog_; 00116 }; 00117 00118 } } // namespaces 00119 #endif