BALL: antechamberFile.h Source File

00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 
00005 #ifndef BALL_FORMAT_ANTECHAMBERFILE_H
00006 #define BALL_FORMAT_ANTECHAMBERFILE_H
00007 
00008 #ifndef BALL_FORMAT_GENERICMOLFILE_H
00009 # include <BALL/FORMAT/genericMolFile.h>
00010 #endif
00011 
00012 namespace BALL
00013 {
00014   class Atom;
00015   class AtomContainer;
00016   class System;
00017 
00025   class BALL_EXPORT AntechamberFile
00026     : public GenericMolFile
00027   {
00028     public:
00029 
00033 
00036       AntechamberFile();
00037 
00040       AntechamberFile(const String& filename, File::OpenMode open_mode = std::ios::in)
00041         throw(Exception::FileNotFound);
00042 
00044       virtual ~AntechamberFile();
00046 
00050 
00053       virtual bool write(const AtomContainer& ac)
00054         throw(File::CannotWrite);
00055 
00058       virtual bool write(const System& system)
00059         throw(File::CannotWrite);
00060 
00063       virtual bool read(System& system)
00064         throw(Exception::ParseError);
00065 
00068       virtual Molecule* read()
00069         throw(Exception::ParseError);
00070 
00073       virtual bool write(const Molecule& molecule)
00074         throw(File::CannotWrite);
00075   
00077     
00078     protected:
00079       void ac_split_(const String& line, std::vector<String>& split);
00080   };
00081 }
00082 #endif