xyz_file_parser.cc File Reference

#include <stdio.h>
#include <stdlib.h>
#include <memory.h>
#include <math.h>
#include <string.h>
#include "xyz_file_parser.h"
#include "output.h"
#include "memorymanag.h"
#include "units.h"
#include "atom_labels.h"

Functions
int	readMoleculeFileInXyzFormat (Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges)

---

Function Documentation

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().