1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_MOPACINPUTFILE_H
#define BALL_FORMAT_MOPACINPUTFILE_H
#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif
#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif
#ifndef BALL_KERNEL_ATOMCONTAINER_H
# include <BALL/KERNEL/atomContainer.h>
#endif
#ifndef BALL_DATATYPE_STRING_H
# include <BALL/DATATYPE/string.h>
#endif
namespace BALL
{
/**
* MOPAC input file class.
* This class enables BALL to read and write MOPAC input files.
* \ingroup StructureFormats
*/
class BALL_EXPORT MOPACInputFile
: public GenericMolFile
{
public:
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
MOPACInputFile();
/** Detailed constructor
* @throw Exception::FileNotFound if the file could not be opened
*/
MOPACInputFile(const String& filename,
File::OpenMode open_mode = std::ios::in);
/** Destructor
*/
virtual ~MOPACInputFile();
/** @name Reading and Writing of Kernel Datastructures
*/
//@{
/** Write a molecule to a MOPAC input file.
*
* The mopac keywords will be taken from the property
* MOPAC-Keywords, if it exists, and will default to
* default_mopac_keywords otherwise. The spin multiplicity
* will be taken from the property SpinMultiplicity, if it
* exists, and will default to SINGLET.
*
* @throw File::CannotWrite if writing to the file failed
*/
virtual bool write(const Molecule& molecule);
/** Write a system to a MOPAC input file.
*
* The mopac keywords will be taken from the property
* MOPAC-Keywords, if it exists, and will default to
* default_mopac_keywords otherwise. The spin multiplicity
* will be taken from the property SpinMultiplicity, if it
* exists, and will default to SINGLET.
*
* @throw File::CannotWrite if writing to the file failed
*/
virtual bool write(const System& system);
// TODO:
/** Read a molecule from the MOPACInputFile file
* @throw Exception::ParseError if a syntax error was encountered
*/
// virtual Molecule* read();
// TODO:
/** @copydoc GenericMolFile(System& system)
*/
// virtual bool read(System& system);
//@}
protected:
void writeHeader_(const AtomContainer& ac);
void writeAtoms_(const AtomContainer& ac);
String default_mopac_keywords_;
};
}
#endif // BALL_FORMAT_MOPACINPUTFILE_H
|
