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GAMESSLogFile.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_GAMESSLOGFILE_H
#define BALL_FORMAT_GAMESSLOGFILE_H
#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif
#ifndef BALL_STRUCTURE_QMBASISSET_H
# include <BALL/STRUCTURE/QMBasisSet.h>
#endif
#ifndef BALL_STRUCTURE_SPLITVALENCESET_H
# include <BALL/STRUCTURE/splitValenceSet.h>
#endif
namespace BALL
{
class BALL_EXPORT GAMESSLogFile
: public GenericMolFile
{
public:
BALL_CREATE(GAMESSLogFile)
struct State
{
GAMESSLogFile* current_parser;
};
GAMESSLogFile();
GAMESSLogFile(const GAMESSLogFile& file);
GAMESSLogFile(const String& filename, File::OpenMode open_mode = std::ios::in);
virtual ~GAMESSLogFile();
const GAMESSLogFile& operator = (const GAMESSLogFile& rhs);
virtual bool write(const Molecule& molecule);
virtual bool write(const System& molecule);
virtual Molecule* read();
virtual bool read(System& system);
void newMolecule();
void setMoleculeName(char* name);
void insertAtom(const String& element, float charge, float x, float y, float z);
void insertBond(Index a1, Index a2);
void clearBonds();
void setCurrentCharge(float charge);
void setUnitConversionFactor(float factor);
void addCoefficient(float coefficient);
void initializeBasisSet();
QMBasisSet& getBasisSet();
const QMBasisSet& getBasisSet() const;
void addBasisOption(const String& key, const String& value);
String getBasisOption(const String& key);
static State state;
Index current_atom;
Index current_set;
Index current_coefficient_line;
Size basis_size;
bool molecule_already_defined;
System *system; // needed for the datasetControl stuff
protected:
virtual void initRead_();
Molecule* molecule_;
float factor_;
//QMBasisSet qmbs_;
splitValenceSet qmbs_;
StringHashMap<String> basis_options_;
};
}
#endif // BALL_FORMAT_GAMESSLOGFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::GAMESSLogFile::current_atom
Index current_atom
Definition GAMESSLogFile.h:140
BALL::GAMESSLogFile::insertAtom
void insertAtom(const String &element, float charge, float x, float y, float z)
BALL::GAMESSLogFile::~GAMESSLogFile
virtual ~GAMESSLogFile()
BALL::GAMESSLogFile::GAMESSLogFile
GAMESSLogFile(const GAMESSLogFile &file)
BALL::GAMESSLogFile::insertBond
void insertBond(Index a1, Index a2)
BALL::GAMESSLogFile::newMolecule
void newMolecule()
BALL::GAMESSLogFile::addCoefficient
void addCoefficient(float coefficient)
BALL::GAMESSLogFile::read
virtual bool read(System &system)
BALL::GAMESSLogFile::current_set
Index current_set
Definition GAMESSLogFile.h:141
BALL::GAMESSLogFile::initializeBasisSet
void initializeBasisSet()
BALL::GAMESSLogFile::getBasisSet
QMBasisSet & getBasisSet()
BALL::GAMESSLogFile::current_coefficient_line
Index current_coefficient_line
Definition GAMESSLogFile.h:142
BALL::GAMESSLogFile::factor_
float factor_
Definition GAMESSLogFile.h:156
BALL::GAMESSLogFile::setUnitConversionFactor
void setUnitConversionFactor(float factor)
BALL::GAMESSLogFile::write
virtual bool write(const System &molecule)
BALL::GAMESSLogFile::basis_size
Size basis_size
Definition GAMESSLogFile.h:143
BALL::GAMESSLogFile::getBasisSet
const QMBasisSet & getBasisSet() const
BALL::GAMESSLogFile::setCurrentCharge
void setCurrentCharge(float charge)
BALL::GAMESSLogFile::write
virtual bool write(const Molecule &molecule)
BALL::GAMESSLogFile::basis_options_
StringHashMap< String > basis_options_
Definition GAMESSLogFile.h:160
BALL::GAMESSLogFile::molecule_already_defined
bool molecule_already_defined
Definition GAMESSLogFile.h:144
BALL::GAMESSLogFile::getBasisOption
String getBasisOption(const String &key)
BALL::GAMESSLogFile::setMoleculeName
void setMoleculeName(char *name)
BALL::GAMESSLogFile::initRead_
virtual void initRead_()
BALL::GAMESSLogFile::GAMESSLogFile
GAMESSLogFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::GAMESSLogFile::addBasisOption
void addBasisOption(const String &key, const String &value)
BALL::GAMESSLogFile::read
virtual Molecule * read()
BALL::GAMESSLogFile::state
static State state
Definition GAMESSLogFile.h:139
BALL::GAMESSLogFile::qmbs_
splitValenceSet qmbs_
Definition GAMESSLogFile.h:158
BALL::GAMESSLogFile::molecule_
Molecule * molecule_
Definition GAMESSLogFile.h:155
BALL::GAMESSLogFile::system
System * system
Definition GAMESSLogFile.h:150
BALL::GAMESSLogFile::GAMESSLogFile
GAMESSLogFile()
BALL::GAMESSLogFile::clearBonds
void clearBonds()
BALL::GenericMolFile::GenericMolFile
GenericMolFile()
BALL::Molecule
Definition molecule.h:31
BALL::StringHashMap
Definition stringHashMap.h:42
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
genericMolFile.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Index
BALL_INDEX_TYPE Index
Definition COMMON/global.h:105
BALL::GAMESSLogFile::State
Definition GAMESSLogFile.h:37
BALL::GAMESSLogFile::State::current_parser
GAMESSLogFile * current_parser
Definition GAMESSLogFile.h:38