ergo
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Functions | |
int | readMoleculeFileInXyzFormat (Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges) |
int readMoleculeFileInXyzFormat | ( | Molecule & | result, |
const char * | fileName, | ||
int | netCharge, | ||
bool | expectPlainCharges | ||
) |
References do_output(), LOG_CAT_ERROR, LOG_AREA_MAIN, ergo_malloc(), LOG_CAT_INFO, Molecule::MAX_NO_OF_ATOMS, Molecule::atoms, Atom::charge, get_charge_int_from_atom_label(), Atom::coords, UNIT_one_Angstrom, ergo_free(), Molecule::noOfAtoms, and Molecule::netCharge.
Referenced by main(), and Molecule::setFromMoleculeFile().