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
#ifdef __GNUC__
#pragma interface
#endif
#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);
};
}
#endif