formula.h Source File

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     enum {nelem_ = 105};
00043     int count_[nelem_];
00044     int natomtypes_;
00045     int *Z_, *nZ_;
00046     char *form_;
00047 
00048     void compute_atomtypes(const Molecule *m);
00049     void compute_form(const Molecule *m);
00050   public:
00052     MolecularFormula(const Ref<Molecule>&m);
00053     MolecularFormula(const Molecule *m);
00054 
00055     ~MolecularFormula();
00056 
00058     const char * formula() const;
00060     int natomtypes(); 
00062     int Z(int itype); 
00064     int nZ(int itype);
00065 };
00066 
00067 }
00068 
00069 #endif