xyz_file_parser.cc File Reference

Functionality for parsing a file in xyz file format, storing the result as a molecule object. More...

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

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

Detailed Description

Functionality for parsing a file in xyz file format, storing the result as a molecule object.

Author

: Elias Rudberg responsible

Function Documentation

readMoleculeFileInXyzFormat()

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

References Molecule::addAtom(), do_output(), get_charge_int_from_atom_label(), 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().