molecule.cc File Reference

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

Functions
static ergo_real	get_distance_between_atoms (const Atom &atomA, const Atom &atomB)
static int	readMoleculeFileInMolFormat (Molecule *result, const char *fileName, int netCharge, char **basisfilename)

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Function Documentation

static ergo_real get_distance_between_atoms	(	const Atom &	atomA,
		const Atom &	atomB
	)		[static]

References Atom::coords.

Referenced by Molecule::getExtremeInternuclearDistances(), and Molecule::getNuclearRepulsionEnergy().

static int readMoleculeFileInMolFormat	(	Molecule *	result,
		const char *	fileName,
		int	netCharge,
		char **	basisfilename
	)		[static]

References do_output(), LOG_CAT_ERROR, LOG_AREA_MAIN, ergo_malloc(), LOG_CAT_INFO, UNIT_one_Angstrom, charge, Molecule::atoms, Atom::coords, Atom::charge, Molecule::MAX_NO_OF_ATOMS, ergo_free(), Molecule::noOfAtoms, and Molecule::netCharge.

Referenced by Molecule::setFromMoleculeFile().