BALL
1.4.1
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00001 // -*- Mode: C++; tab-width: 2; -*- 00002 // vi: set ts=2: 00003 // 00004 00005 #ifndef BALL_FORMAT_HINFILE_H 00006 #define BALL_FORMAT_HINFILE_H 00007 00008 #ifndef BALL_FORMAT_GENERICMOLFILE_H 00009 # include <BALL/FORMAT/genericMolFile.h> 00010 #endif 00011 00012 #ifndef BALL_MATHS_SIMPLEBOX3_H 00013 # include <BALL/MATHS/simpleBox3.h> 00014 #endif 00015 00016 namespace BALL 00017 { 00029 class BALL_EXPORT HINFile 00030 : public GenericMolFile 00031 { 00032 public: 00033 00037 00040 HINFile(); 00041 00045 HINFile(const String& filename, File::OpenMode open_mode = std::ios::in); 00046 00049 virtual ~HINFile(); 00050 00052 00055 00059 const HINFile& operator = (const HINFile& rhs); 00060 00062 00065 00070 virtual bool write(const Molecule& molecule); 00071 00076 virtual bool write(const System& system); 00077 00081 virtual Molecule* read(); 00082 00085 virtual bool read(System& system); 00086 00088 00091 00094 bool hasPeriodicBoundary() const; 00095 00100 SimpleBox3 getPeriodicBoundary() const; 00101 00108 float getTemperature() const; 00109 00111 00112 protected: 00113 00114 SimpleBox3 box_; 00115 00117 virtual void initRead_(); 00118 00119 float temperature_; 00120 00121 void writeAtom_(const Atom& atom, Size number, Size atom_offset); 00122 }; 00123 } // namespace BALL 00124 00125 #endif // BALL_FORMAT_HINFILE_H