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5 #ifndef BALL_FORMAT_GAMESSLOGFILE_H
6 #define BALL_FORMAT_GAMESSLOGFILE_H
8 #ifndef BALL_FORMAT_GENERICMOLFILE_H
12 #ifndef BALL_STRUCTURE_QMBASISSET_H
13 # include <BALL/STRUCTURE/QMBasisSet.h>
16 #ifndef BALL_STRUCTURE_SPLITVALENCESET_H
17 # include <BALL/STRUCTURE/splitValenceSet.h>
164 #endif // BALL_FORMAT_GAMESSLOGFILE_H
Index current_coefficient_line
virtual bool write(const Molecule &molecule)
void initializeBasisSet()
QMBasisSet & getBasisSet()
StringHashMap< String > basis_options_
virtual Molecule * read()
void addCoefficient(float coefficient)
void setCurrentCharge(float charge)
void addBasisOption(const String &key, const String &value)
void setMoleculeName(char *name)
GAMESSLogFile * current_parser
std::ios::openmode OpenMode
String getBasisOption(const String &key)
virtual bool read(System &system)
virtual bool write(const System &molecule)
void insertAtom(const String &element, float charge, float x, float y, float z)
GAMESSLogFile(const GAMESSLogFile &file)
GAMESSLogFile(const String &filename, File::OpenMode open_mode=std::ios::in)
void setUnitConversionFactor(float factor)
void insertBond(Index a1, Index a2)
bool molecule_already_defined
#define BALL_CREATE(name)
const QMBasisSet & getBasisSet() const