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