ergo
molecule.cc File Reference

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"

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)
 

Detailed Description

Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.

Author
: Elias Rudberg responsible

Function Documentation

◆ get_distance_between_atoms()

static ergo_real get_distance_between_atoms ( const Atom atomA,
const Atom atomB 
)
static

◆ readMoleculeFileInMolFormat()

static int readMoleculeFileInMolFormat ( Molecule result,
const char *  fileName,
int  netCharge,
char **  basisfilename 
)
static