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<hr><h1>formula.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// formula.h --- class for calculation molecular formulae</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1997 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Edward Seidl <seidl@janed.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025
00026 <font class="preprocessor">#ifndef _chemistry_molecule_formula_h</font>
00027 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_molecule_formula_h</font>
00028 <font class="preprocessor"></font>
00029 <font class="preprocessor">#ifdef __GNUC__</font>
00030 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00031 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00032 <font class="preprocessor"></font>
00033 <font class="preprocessor">#include <chemistry/molecule/molecule.h></font>
00034
00035 <font class="keyword">namespace </font>sc {
00036
<a name="l00040"></a><a class="code" href="class_sc__MolecularFormula.html">00040</a> <font class="keyword">class </font>MolecularFormula {
00041 <font class="keyword">private</font>:
00042 <font class="keyword">enum</font> {nelem_ = 105};
00043 <font class="keywordtype">int</font> count_[nelem_];
00044 <font class="keywordtype">int</font> natomtypes_;
00045 <font class="keywordtype">int</font> *Z_, *nZ_;
00046 <font class="keywordtype">char</font> *form_;
00047
00048 <font class="keywordtype">void</font> compute_atomtypes(<font class="keyword">const</font> Molecule *m);
00049 <font class="keywordtype">void</font> compute_form(<font class="keyword">const</font> Molecule *m);
00050 <font class="keyword">public</font>:
00052 <a class="code" href="class_sc__MolecularFormula.html#a0">MolecularFormula</a>(<font class="keyword">const</font> Ref<Molecule>&m);
00053 <a class="code" href="class_sc__MolecularFormula.html#a0">MolecularFormula</a>(<font class="keyword">const</font> Molecule *m);
00054
00055 ~MolecularFormula();
00056
00058 <font class="keyword">const</font> <font class="keywordtype">char</font> * <a class="code" href="class_sc__MolecularFormula.html#a3">formula</a>() <font class="keyword">const</font>;
00060 <font class="keywordtype">int</font> <a class="code" href="class_sc__MolecularFormula.html#a4">natomtypes</a>();
00062 <font class="keywordtype">int</font> <a class="code" href="class_sc__MolecularFormula.html#a5">Z</a>(<font class="keywordtype">int</font> itype);
00064 <font class="keywordtype">int</font> <a class="code" href="class_sc__MolecularFormula.html#a6">nZ</a>(<font class="keywordtype">int</font> itype);
00065 };
00066
00067 }
00068
00069 <font class="preprocessor">#endif</font>
</font></div></pre><hr>
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