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<hr><h1>taylor.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// taylor.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.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 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_molecule_taylor_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_molecule_taylor_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <chemistry/molecule/energy.h></font>
00036 <font class="preprocessor">#include <chemistry/molecule/coor.h></font>
00037
00038 <font class="keyword">namespace </font>sc {
00039
00040 <font class="comment">// the molecular energy as a taylor expansion</font>
00041 <font class="keyword">class </font>TaylorMolecularEnergy: <font class="keyword">public</font> MolecularEnergy {
00042 <font class="keyword">private</font>:
00043 <font class="comment">// the coordinates</font>
00044 Ref<SetIntCoor> coordinates_;
00045
00046 <font class="comment">// The force constants (only the unique ones are given) to arbitrary</font>
00047 <font class="comment">// order. If nonunique force constants are put here, then the answer</font>
00048 <font class="comment">// will be wrong</font>
00049 ArrayArrayint force_constant_index_;
00050 Arraydouble force_constant_value_;
00051
00052 <font class="comment">// the dimension of coordinates_;</font>
00053 RefSCDimension dim_;
00054
00055 <font class="comment">// the expansion point</font>
00056 RefSCVector expansion_point_;
00057
00058 <font class="comment">// the energy at the expansion point</font>
00059 <font class="keywordtype">double</font> e0_;
00060
00061 <font class="comment">// the maximum order derivative that can be computed</font>
00062 <font class="keywordtype">int</font> maxorder_;
00063 <font class="keyword">public</font>:
00064 TaylorMolecularEnergy(<font class="keyword">const</font> Ref<KeyVal>&);
00065 TaylorMolecularEnergy(StateIn&);
00066 ~TaylorMolecularEnergy();
00067 <font class="keywordtype">void</font> save_data_state(StateOut&);
00068 <font class="keywordtype">void</font> print(std::ostream& = ExEnv::out0()) <font class="keyword">const</font>;
00069 <font class="keywordtype">void</font> compute();
00070 <font class="keywordtype">int</font> value_implemented() <font class="keyword">const</font>;
00071 <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00072 <font class="keywordtype">int</font> hessian_implemented() <font class="keyword">const</font>;
00073 };
00074
00075 }
00076
00077 <font class="preprocessor">#endif</font>
00078 <font class="preprocessor"></font>
00079 <font class="comment">// Local Variables:</font>
00080 <font class="comment">// mode: c++</font>
00081 <font class="comment">// c-file-style: "CLJ"</font>
00082 <font class="comment">// End:</font>
</div></pre><hr>
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