ergo
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#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) |
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().