/*************************************************************************************
* *
* ***** OpenThermo ***** *
* Calculation of thermodynamic functions from molecular data *
* Copyright 2008 Konstantin Tokarev <annulen@users.sourceforge.net> *
* and others *
* *
*************************************************************************************
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License. See COPYING for *
* more details *
* *
*************************************************************************************
* Module name : atom.hpp *
* Author : Tokarev. K *
* Last modification : 2008/08/05 *
* Description : This module contains declarations of class 'Atom', *
* which is used for storage of atomic symbols, coordinates, *
* weights and other properties *
* *
*************************************************************************************/
#ifndef ATOM_HPP
#define ATOM_HPP
#include <iostream>
#include "thermo.h" // Build options
class Atom
{
public:
Atom ();
~Atom ();
void SetAtom (double x, double y, double z, char * Name);
void GetCoordinates (double & x, double & y, double & z) const;
void SetCoordinates (double x, double y, double z);
double GetWeight () const;
int GetAtomicNumber () const;
const char * GetName () const;
double GetNuclearSpin () const;
friend std::ostream & operator<< (std::ostream & theStream, Atom & theAtom);
// Debug
static int NumOfAtoms;
private:
int itsAtomicNumber;
char itsName[ATOM_NAME_LENGTH];
double itsNuclearSpin;
double itsX, itsY, itsZ, itsWeight;
};
typedef Atom* AtomPtr;
#endif /* ATOM_HPP */