BALL 1.5.0
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GAMESSLogFile.h
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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
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
20namespace BALL
21{
29 : public GenericMolFile
30 {
31 public:
32
34
35
40
44
48
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
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
121
122 void setCurrentCharge(float charge);
123
124 void setUnitConversionFactor(float factor);
125
126 void addCoefficient(float coefficient);
127
129
130 QMBasisSet& getBasisSet();
131
132 const QMBasisSet& getBasisSet() const;
133
134 void addBasisOption(const String& key, const String& value);
135
138
139 static State state;
145
150 System *system; // needed for the datasetControl stuff
151
152 protected:
153 virtual void initRead_();
154
156 float factor_;
157 //QMBasisSet qmbs_;
158 splitValenceSet qmbs_;
159
161 };
162}
163
164#endif // BALL_FORMAT_GAMESSLOGFILE_H
#define BALL_CREATE(name)
Definition create.h:62
void insertAtom(const String &element, float charge, float x, float y, float z)
virtual ~GAMESSLogFile()
GAMESSLogFile(const GAMESSLogFile &file)
void insertBond(Index a1, Index a2)
void addCoefficient(float coefficient)
virtual bool read(System &system)
QMBasisSet & getBasisSet()
void setUnitConversionFactor(float factor)
virtual bool write(const System &molecule)
const QMBasisSet & getBasisSet() const
void setCurrentCharge(float charge)
virtual bool write(const Molecule &molecule)
StringHashMap< String > basis_options_
String getBasisOption(const String &key)
void setMoleculeName(char *name)
virtual void initRead_()
GAMESSLogFile(const String &filename, File::OpenMode open_mode=std::ios::in)
void addBasisOption(const String &key, const String &value)
virtual Molecule * read()
splitValenceSet qmbs_
GAMESSLogFile * current_parser
std::ios::openmode OpenMode
Definition file.h:165
#define BALL_EXPORT