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5 #ifndef BALL_FORMAT_GAMESSDATFILE_H
6 #define BALL_FORMAT_GAMESSDATFILE_H
8 #ifndef BALL_FORMAT_GENERICMOLFILE_H
12 #ifndef BALL_DATATYPE_STRINGHASHMAP_H
118 void insertAtom(
char* element,
float charge,
float x,
float y,
float z);
148 #endif // BALL_FORMAT_GAMESSDATFILE_H
virtual Molecule * read()
StringHashMap< String > data
virtual bool write(const Molecule &molecule)
void insertBlockedData(const char *key, const char *value)
void insertBond(Index a1, Index a2)
void insertAtom(char *element, float charge, float x, float y, float z)
void setMoleculeName(char *name)
virtual bool write(const System &molecule)
std::ios::openmode OpenMode
const String & getBlockedData(const String &block, const String &key) const
StringHashMap< block > blocks_
GAMESSDatFile * current_parser
String & getBlockedData(const String &block, const String &key)
std::istream & operator>>(std::istream &is, TRegularData1D< ValueType > &grid)
Input operator.
GAMESSDatFile(const String &filename, File::OpenMode open_mode=std::ios::in)
virtual bool read(System &system)
void insertBlockedData(const String &key, const String &value)
void inBlock(const char *blockname)