MPQC 2.3.1

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formula.h

    00001 //
    00002 // formula.h --- class for calculation molecular formulae
    00003 //
    00004 // Copyright (C) 1997 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Edward Seidl <seidl@janed.com>
    00007 // Maintainer: LPS
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025
    00026 #ifndef _chemistry_molecule_formula_h
    00027 #define _chemistry_molecule_formula_h
    00028
    00029 #ifdef __GNUC__
    00030 #pragma interface
    00031 #endif
    00032
    00033 #include <chemistry/molecule/molecule.h>
    00034
    00035 namespace sc {
    00036
    00040 class MolecularFormula {
    00041   private:
    00042     int natomtypes_;
    00043     int *Z_, *nZ_;
    00044     char *form_;
    00045
    00046     void compute_atomtypes(const Molecule *m);
    00047     void compute_form(const Molecule *m);
    00048   public:
    00050     MolecularFormula(const Ref<Molecule>&m);
    00051     MolecularFormula(const Molecule *m);
    00052
    00053     ~MolecularFormula();
    00054
    00056     const char * formula() const;
    00058     int natomtypes();
    00060     int Z(int itype);
    00062     int nZ(int itype);
    00063 };
    00064
    00065 }
    00066
    00067 #endif