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5 #ifndef BALL_FORMAT_MOLFILE_H
6 #define BALL_FORMAT_MOLFILE_H
8 #ifndef BALL_FORMAT_GENERICMOLFILE_H
12 #ifndef BALL_MATHS_VECTOR3_H
173 static const String counts_format_;
208 #endif // BALL_FORMAT_MOLFILE_H
Size number_of_intermediates
static const String ATOM_HYDROGEN_COUNT
Size number_of_reaction_components
Molecule * readCTAB_(std::vector< Atom * > &atom_map)
Position reaction_component_type
static const String BOND_REACTING_CENTER_STATUS
static const String ATOM_REACTION_COMPONENT_NUMBER
void writeBondLine_(const BondStruct &bond)
Write a line of the bond block.
static const String ATOM_EXACT_CHANGE
static const String ATOM_REACTION_COMPONENT_TYPE
virtual ~MOLFile()
Destructor.
static const String ATOM_VALENCE
virtual bool write(const System &system)
Position reacting_center_status
static const String BOND_STEREO
std::ios::openmode OpenMode
static const String ATOM_INVERSION_RETENTION
Size number_of_stext_entries
Position inversion_retention
void writeCountsLine_(const CountsStruct &counts)
Write the Counts line.
virtual Molecule * read()
static const String BOND_TOPOLOGY
virtual bool read(System &system)
static const String ATOM_MASS_DIFFERENCE
static const String bond_format_
The format of an entry of the bond block.
virtual bool write(const Molecule &molecule)
static const String ATOM_STEREO_CARE_BOX
static const String atom_format_
The format of an entry of the atom block.
MOLFile(const String &filename, File::OpenMode open_mode=std::ios::in)
bool readBondLine_(BondStruct &bond)
Read a line from the bond block.
void writeAtomLine_(const AtomStruct &atom)
Write a line of the atom block.
Size number_of_atom_lists
static const String ATOM_H0_DESIGNATOR
bool readCountsLine_(CountsStruct &counts)
Read the Counts line of a MOL file.
Position reaction_component_number
bool readAtomLine_(AtomStruct &atom)
Read a line from the atom block.