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 00038 class MolecularFormula { 00039 private: 00040 enum {nelem_ = 105}; 00041 int count_[nelem_]; 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 #endif