BALL  1.5.0
antechamberFile.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_FORMAT_ANTECHAMBERFILE_H
6 #define BALL_FORMAT_ANTECHAMBERFILE_H
7 
8 #ifndef BALL_FORMAT_GENERICMOLFILE_H
10 #endif
11 
12 namespace BALL
13 {
14  class Atom;
15  class AtomContainer;
16  class System;
17 
26  : public GenericMolFile
27  {
28  public:
29 
33 
37 
41  AntechamberFile(const String& filename, File::OpenMode open_mode = std::ios::in);
42 
44  virtual ~AntechamberFile();
46 
50 
54  virtual bool write(const AtomContainer& ac);
55 
59  virtual bool write(const System& system);
60 
64  virtual bool read(System& system);
65 
69  virtual Molecule* read();
70 
74  virtual bool write(const Molecule& molecule);
75 
77 
78  protected:
79  void ac_split_(const String& line, std::vector<String>& split);
80  };
81 }
82 #endif
BALL::Molecule
Definition: molecule.h:29
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::AtomContainer
Definition: atomContainer.h:29
BALL::System
Definition: KERNEL/system.h:38
BALL
Definition: constants.h:12
BALL::String
Definition: string.h:56
BALL::PDB::Atom
char Atom[5]
Definition: PDBdefs.h:257
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition: file.h:165
BALL::GenericMolFile
Definition: genericMolFile.h:56
BALL::AntechamberFile
Definition: antechamberFile.h:25
genericMolFile.h