BALL  1.5.0
MOPACInputFile.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_FORMAT_MOPACINPUTFILE_H
6 #define BALL_FORMAT_MOPACINPUTFILE_H
7 
8 #ifndef BALL_COMMON_GLOBAL_H
9 # include <BALL/COMMON/global.h>
10 #endif
11 
12 #ifndef BALL_FORMAT_GENERICMOLFILE_H
14 #endif
15 
16 #ifndef BALL_KERNEL_ATOMCONTAINER_H
18 #endif
19 
20 #ifndef BALL_DATATYPE_STRING_H
21 # include <BALL/DATATYPE/string.h>
22 #endif
23 
24 namespace BALL
25 {
32  : public GenericMolFile
33  {
34  public:
38 
42 
46  MOPACInputFile(const String& filename,
47  File::OpenMode open_mode = std::ios::in);
48 
51  virtual ~MOPACInputFile();
52 
56 
67  virtual bool write(const Molecule& molecule);
68 
80  virtual bool write(const System& system);
81 
82  // TODO:
86 // virtual Molecule* read();
87 
88  // TODO:
91 // virtual bool read(System& system);
92 
94 
95  protected:
96  void writeHeader_(const AtomContainer& ac);
97  void writeAtoms_(const AtomContainer& ac);
98 
100  };
101 }
102 #endif // BALL_FORMAT_MOPACINPUTFILE_H
103 
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
global.h
BALL::MOPACInputFile::write
virtual bool write(const Molecule &molecule)
BALL::MOPACInputFile::MOPACInputFile
MOPACInputFile()
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::Molecule
Definition: molecule.h:31
BALL::System
Definition: KERNEL/system.h:40
BALL::MOPACInputFile::MOPACInputFile
MOPACInputFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::GenericMolFile
Definition: genericMolFile.h:58
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::MOPACInputFile::writeAtoms_
void writeAtoms_(const AtomContainer &ac)
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition: file.h:165
BALL::MOPACInputFile::default_mopac_keywords_
String default_mopac_keywords_
Definition: MOPACInputFile.h:99
string.h
BALL::MOPACInputFile
Definition: MOPACInputFile.h:33
BALL::MOPACInputFile::write
virtual bool write(const System &system)
atomContainer.h
genericMolFile.h
BALL::MOPACInputFile::writeHeader_
void writeHeader_(const AtomContainer &ac)
BALL::MOPACInputFile::~MOPACInputFile
virtual ~MOPACInputFile()