BALL 1.5.0
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GAMESSDatFile.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_FORMAT_GAMESSDATFILE_H
6#define BALL_FORMAT_GAMESSDATFILE_H
7
8#ifndef BALL_FORMAT_GENERICMOLFILE_H
10#endif
11
12#ifndef BALL_DATATYPE_STRINGHASHMAP_H
14#endif
15namespace BALL
16{
24 : public GenericMolFile
25 {
26 public:
27
29 class block
30 {
31 public:
36
37 void operator >> (std::ostream& os) const;
38
39 };
40
46
50
54
58 GAMESSDatFile(const String& filename, File::OpenMode open_mode = std::ios::in);
59
62 virtual ~GAMESSDatFile();
63
65
68
73 const GAMESSDatFile& operator = (const GAMESSDatFile& rhs);
74
76
80
86 virtual bool write(const Molecule& molecule);
87
93 virtual bool write(const System& molecule);
94
100 virtual Molecule* read();
101
107 virtual bool read(System& system);
108
110
115
116 void setMoleculeName(char* name);
117
118 void insertAtom(char* element, float charge, float x, float y, float z);
119
120 void insertBond(Index a1, Index a2);
121
122 void inBlock(const char* blockname);
123
124 void insertBlockedData(const char* key, const char* value);
125
126 void insertBlockedData(const String& key, const String& value);
127
129
130 const String& getBlockedData(const String& block, const String& key) const;
131
134
135 static State state;
136
137 protected:
138 virtual void initRead_();
139
141
145 };
146}
147
148#endif // BALL_FORMAT_GAMESSDATFILE_H
void insertAtom(char *element, float charge, float x, float y, float z)
void insertBond(Index a1, Index a2)
StringHashMap< block > blocks_
void insertBlockedData(const String &key, const String &value)
void insertBlockedData(const char *key, const char *value)
void inBlock(const char *blockname)
String & getBlockedData(const String &block, const String &key)
virtual bool write(const Molecule &molecule)
virtual void initRead_()
virtual ~GAMESSDatFile()
const String & getBlockedData(const String &block, const String &key) const
GAMESSDatFile(const String &filename, File::OpenMode open_mode=std::ios::in)
virtual bool write(const System &molecule)
virtual Molecule * read()
virtual bool read(System &system)
void setMoleculeName(char *name)
StringHashMap< String > data
GAMESSDatFile * current_parser
std::ios::openmode OpenMode
Definition file.h:165
#define BALL_EXPORT