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>
#define BALL_CREATE(name)
void insertAtom(const String &element, float charge, float x, float y, float z)
GAMESSLogFile(const GAMESSLogFile &file)
void insertBond(Index a1, Index a2)
void addCoefficient(float coefficient)
virtual bool read(System &system)
void initializeBasisSet()
QMBasisSet & getBasisSet()
Index current_coefficient_line
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_
bool molecule_already_defined
String getBasisOption(const String &key)
void setMoleculeName(char *name)
GAMESSLogFile(const String &filename, File::OpenMode open_mode=std::ios::in)
void addBasisOption(const String &key, const String &value)
virtual Molecule * read()
GAMESSLogFile * current_parser
std::ios::openmode OpenMode