BALL
1.5.0
include
BALL
FORMAT
GAMESSLogFile.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_GAMESSLOGFILE_H
6
#define BALL_FORMAT_GAMESSLOGFILE_H
7
8
#ifndef BALL_FORMAT_GENERICMOLFILE_H
9
# include <
BALL/FORMAT/genericMolFile.h
>
10
#endif
11
12
#ifndef BALL_STRUCTURE_QMBASISSET_H
13
# include <BALL/STRUCTURE/QMBasisSet.h>
14
#endif
15
16
#ifndef BALL_STRUCTURE_SPLITVALENCESET_H
17
# include <BALL/STRUCTURE/splitValenceSet.h>
18
#endif
19
20
namespace
BALL
21
{
28
class
BALL_EXPORT
GAMESSLogFile
29
:
public
GenericMolFile
30
{
31
public
:
32
33
BALL_CREATE
(
GAMESSLogFile
)
34
35
36
struct
State
37
{
38
GAMESSLogFile
*
current_parser
;
39
};
40
44
47
GAMESSLogFile
();
48
52
GAMESSLogFile
(
const
GAMESSLogFile
& file);
53
57
GAMESSLogFile
(
const
String
& filename,
File::OpenMode
open_mode = std::ios::in);
58
61
virtual
~
GAMESSLogFile
();
62
64
67
71
const
GAMESSLogFile
& operator = (
const
GAMESSLogFile
& rhs);
72
74
78
84
virtual
bool
write(
const
Molecule
& molecule);
85
91
virtual
bool
write(
const
System
& molecule);
92
98
virtual
Molecule
* read();
99
105
virtual
bool
read(
System
& system);
106
108
112
void
newMolecule();
113
114
void
setMoleculeName(
char
* name);
115
116
void
insertAtom(
const
String
& element,
float
charge,
float
x,
float
y,
float
z);
117
118
void
insertBond(
Index
a1,
Index
a2);
119
120
void
clearBonds();
121
122
void
setCurrentCharge(
float
charge);
123
124
void
setUnitConversionFactor(
float
factor);
125
126
void
addCoefficient(
float
coefficient);
127
128
void
initializeBasisSet();
129
130
QMBasisSet& getBasisSet();
131
132
const
QMBasisSet& getBasisSet()
const
;
133
134
void
addBasisOption(
const
String
& key,
const
String
& value);
135
136
String
getBasisOption(
const
String
& key);
138
139
static
State
state
;
140
Index
current_atom
;
141
Index
current_set
;
142
Index
current_coefficient_line
;
143
Size
basis_size
;
144
bool
molecule_already_defined
;
145
150
System
*
system
;
// needed for the datasetControl stuff
151
152
protected
:
153
virtual
void
initRead_();
154
155
Molecule
*
molecule_
;
156
float
factor_
;
157
//QMBasisSet qmbs_;
158
splitValenceSet
qmbs_
;
159
160
StringHashMap<String>
basis_options_
;
161
};
162
}
163
164
#endif // BALL_FORMAT_GAMESSLOGFILE_H
BALL::GAMESSLogFile::current_coefficient_line
Index current_coefficient_line
Definition:
GAMESSLogFile.h:142
BALL::GAMESSLogFile::qmbs_
splitValenceSet qmbs_
Definition:
GAMESSLogFile.h:158
BALL::Molecule
Definition:
molecule.h:29
BALL::System
Definition:
KERNEL/system.h:38
BALL::GAMESSLogFile::current_atom
Index current_atom
Definition:
GAMESSLogFile.h:140
BALL::GenericMolFile
Definition:
genericMolFile.h:56
BALL::GAMESSLogFile::basis_options_
StringHashMap< String > basis_options_
Definition:
GAMESSLogFile.h:160
BALL::GAMESSLogFile::state
static State state
Definition:
GAMESSLogFile.h:139
BALL::String
Definition:
string.h:56
BALL::GAMESSLogFile
Definition:
GAMESSLogFile.h:28
BALL
Definition:
constants.h:12
BALL::GAMESSLogFile::State::current_parser
GAMESSLogFile * current_parser
Definition:
GAMESSLogFile.h:38
BALL::GAMESSLogFile::molecule_
Molecule * molecule_
Definition:
GAMESSLogFile.h:155
BALL::GAMESSLogFile::current_set
Index current_set
Definition:
GAMESSLogFile.h:141
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition:
file.h:165
BALL::StringHashMap< String >
BALL_INDEX_TYPE
BALL_SIZE_TYPE
BALL::GAMESSLogFile::basis_size
Size basis_size
Definition:
GAMESSLogFile.h:143
BALL::GAMESSLogFile::factor_
float factor_
Definition:
GAMESSLogFile.h:156
BALL::GAMESSLogFile::State
Definition:
GAMESSLogFile.h:36
BALL::GAMESSLogFile::molecule_already_defined
bool molecule_already_defined
Definition:
GAMESSLogFile.h:144
BALL::GAMESSLogFile::system
System * system
Definition:
GAMESSLogFile.h:150
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
genericMolFile.h
Generated by
1.8.17