#include "realtype.h"
#include "molecule.h"
Go to the source code of this file.
Functions | |
int | readMoleculeFileInXyzFormat (Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges) |
int readMoleculeFileInXyzFormat | ( | Molecule & | result, | |
const char * | fileName, | |||
int | netCharge, | |||
bool | expectPlainCharges | |||
) |
References Molecule::atoms, Atom::charge, Atom::coords, do_output(), ergo_free(), ergo_malloc(), get_charge_int_from_atom_label(), LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, Molecule::MAX_NO_OF_ATOMS, Molecule::netCharge, Molecule::noOfAtoms, and UNIT_one_Angstrom.
Referenced by main(), and Molecule::setFromMoleculeFile().