ergo
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Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei. More...
#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"
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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) |
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.
References Atom::coords, and template_blas_sqrt().
Referenced by Molecule::getExtremeInternuclearDistancesQuadratic(), and Molecule::getNuclearRepulsionEnergyQuadratic().
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