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_CHARMMCONFIGURATIONDIALOG_H 00006 #define BALL_VIEW_DIALOGS_CHARMMCONFIGURATIONDIALOG_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_charmmConfigurationDialog.h> 00017 00018 namespace BALL 00019 { 00020 class CharmmFF; 00021 00022 namespace VIEW 00023 { 00024 class MolecularStructure; 00025 00029 class BALL_VIEW_EXPORT CharmmConfigurationDialog 00030 : public QDialog, 00031 public Ui_CharmmConfigurationDialogData, 00032 public PreferencesEntry 00033 { 00034 friend class MolecularStructure; 00035 00036 Q_OBJECT 00037 00038 public: 00039 00041 CharmmConfigurationDialog(QWidget* parent = NULL, const char* name = "CharmmConfiguration"); 00042 00044 virtual ~CharmmConfigurationDialog(); 00045 00047 const String& getFilename() const; 00048 00049 public slots: 00050 00051 virtual void resetOptions(); 00052 00054 void accept(); 00055 00057 void reject(); 00058 00060 void applyTo(CharmmFF& charmm); 00061 00063 void chooseSolventFile(); 00064 00065 //_ 00066 void periodicBoundaryClicked(); 00067 00068 protected slots: 00069 00070 virtual void browseParameterFiles(); 00071 00072 protected: 00073 00074 void setCharmmFF(CharmmFF& charmm); 00075 00076 private: 00077 00078 String getValue_(const QCheckBox* box) const; 00079 00080 float getValue_(const QLineEdit* edit) const 00081 throw(Exception::InvalidFormat); 00082 00083 CharmmFF* charmm_; 00084 }; 00085 } 00086 } 00087 #endif