BALL 1.5.0
Loading...
Searching...
No Matches
antechamberFile.h
Go to the documentation of this file.
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
12namespace 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
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
char Atom[5]
Definition PDBdefs.h:257
AntechamberFile(const String &filename, File::OpenMode open_mode=std::ios::in)
virtual ~AntechamberFile()
Destructor.
virtual Molecule * read()
virtual bool write(const AtomContainer &ac)
virtual bool read(System &system)
void ac_split_(const String &line, std::vector< String > &split)
virtual bool write(const System &system)
virtual bool write(const Molecule &molecule)
std::ios::openmode OpenMode
Definition file.h:165
#define BALL_EXPORT