Functionality for parsing a file in xyz file format, storing the result as a molecule object. More...
#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) |
Functionality for parsing a file in xyz file format, storing the result as a molecule object.
int readMoleculeFileInXyzFormat | ( | Molecule & | result, | |
const char * | fileName, | |||
int | netCharge, | |||
bool | expectPlainCharges | |||
) |
References Molecule::addAtom(), do_output(), get_charge_int_from_atom_label(), mat::get_file_size(), Molecule::getNoOfAtoms(), LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, Molecule::setNetCharge(), and UNIT_one_Angstrom.
Referenced by main(), and Molecule::setFromMoleculeFile().