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