formula.h

//
// formula.h --- class for calculation molecular formulae
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
 
#ifndef _chemistry_molecule_formula_h
#define _chemistry_molecule_formula_h
 
#include <chemistry/molecule/molecule.h>
 
namespace sc {
 
 
class MolecularFormula {
  private:
    int natomtypes_;
    int *Z_, *nZ_;
    char *form_;
 
    void compute_atomtypes(const Molecule *m);
    void compute_form(const Molecule *m);
  public:
    MolecularFormula(const Ref<Molecule>&m);
    MolecularFormula(const Molecule *m);
 
    ~MolecularFormula();
 
    const char * formula() const;
    int natomtypes(); 
    int Z(int itype); 
    int nZ(int itype);
};
 
// end of addtogroup ChemistryMolecule
 
}
 
#endif