5 #ifndef BALL_FORMAT_MOLFILE_H 6 #define BALL_FORMAT_MOLFILE_H 8 #ifndef BALL_FORMAT_GENERICMOLFILE_H 12 #ifndef BALL_MATHS_VECTOR3_H 147 virtual bool write(
const Molecule& molecule);
152 virtual bool write(
const System& system);
157 virtual bool read(
System& system);
173 static const String counts_format_;
186 Molecule* readCTAB_(std::vector<Atom*>& atom_map);
208 #endif // BALL_FORMAT_MOLFILE_H Position reaction_component_number
static const String ATOM_HYDROGEN_COUNT
static const String BOND_REACTING_CENTER_STATUS
Size number_of_atom_lists
Size number_of_intermediates
Position reaction_component_type
static const String BOND_STEREO
static const String ATOM_REACTION_COMPONENT_TYPE
static const String ATOM_H0_DESIGNATOR
static const String ATOM_INVERSION_RETENTION
static const String ATOM_EXACT_CHANGE
static const String ATOM_VALENCE
Position inversion_retention
Position reacting_center_status
static const String ATOM_STEREO_CARE_BOX
static const String BOND_TOPOLOGY
Size number_of_stext_entries
std::ios::openmode OpenMode
Size number_of_reaction_components
static const String bond_format_
The format of an entry of the bond block.
static const String atom_format_
The format of an entry of the atom block.
static const String ATOM_REACTION_COMPONENT_NUMBER
static const String ATOM_MASS_DIFFERENCE