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

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 Molecule::addAtom(), Molecule::atoms, charge, do_output(), ergo_malloc(), mat::get_file_size(), Molecule::getNoOfAtoms(), LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, Molecule::setNetCharge(), and UNIT_one_Angstrom.

Referenced by Molecule::setFromMoleculeFile().

Functions

Function Documentation