<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"> <html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8"> <title>MPQC: taylor.h Source File</title> <link href="tabs.css" rel="stylesheet" type="text/css"> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body> <!-- Generated by Doxygen 1.5.9 --> <div class="navigation" id="top"> <div class="tabs"> <ul> <li><a href="index.html"><span>Main Page</span></a></li> <li><a href="pages.html"><span>Related Pages</span></a></li> <li><a href="annotated.html"><span>Classes</span></a></li> <li class="current"><a href="files.html"><span>Files</span></a></li> </ul> </div> <div class="tabs"> <ul> <li><a href="files.html"><span>File List</span></a></li> </ul> </div> <h1>taylor.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">//</span> <a name="l00002"></a>00002 <span class="comment">// taylor.h</span> <a name="l00003"></a>00003 <span class="comment">//</span> <a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span> <a name="l00005"></a>00005 <span class="comment">//</span> <a name="l00006"></a>00006 <span class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></span> <a name="l00007"></a>00007 <span class="comment">// Maintainer: LPS</span> <a name="l00008"></a>00008 <span class="comment">//</span> <a name="l00009"></a>00009 <span class="comment">// This file is part of the SC Toolkit.</span> <a name="l00010"></a>00010 <span class="comment">//</span> <a name="l00011"></a>00011 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span> <a name="l00012"></a>00012 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span> <a name="l00013"></a>00013 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span> <a name="l00014"></a>00014 <span class="comment">// any later version.</span> <a name="l00015"></a>00015 <span class="comment">//</span> <a name="l00016"></a>00016 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span> <a name="l00017"></a>00017 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span> <a name="l00018"></a>00018 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span> <a name="l00019"></a>00019 <span class="comment">// GNU Library General Public License for more details.</span> <a name="l00020"></a>00020 <span class="comment">//</span> <a name="l00021"></a>00021 <span class="comment">// You should have received a copy of the GNU Library General Public License</span> <a name="l00022"></a>00022 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</span> <a name="l00023"></a>00023 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span> <a name="l00024"></a>00024 <span class="comment">//</span> <a name="l00025"></a>00025 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span> <a name="l00026"></a>00026 <span class="comment">//</span> <a name="l00027"></a>00027 <a name="l00028"></a>00028 <span class="preprocessor">#ifndef _chemistry_molecule_taylor_h</span> <a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_molecule_taylor_h</span> <a name="l00030"></a>00030 <span class="preprocessor"></span> <a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span> <a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span> <a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span> <a name="l00034"></a>00034 <span class="preprocessor"></span> <a name="l00035"></a>00035 <span class="preprocessor">#include <chemistry/molecule/energy.h></span> <a name="l00036"></a>00036 <span class="preprocessor">#include <chemistry/molecule/coor.h></span> <a name="l00037"></a>00037 <a name="l00038"></a>00038 <span class="keyword">namespace </span>sc { <a name="l00039"></a>00039 <a name="l00040"></a>00040 <span class="comment">// the molecular energy as a taylor expansion</span> <a name="l00041"></a>00041 <span class="keyword">class </span>TaylorMolecularEnergy: <span class="keyword">public</span> MolecularEnergy { <a name="l00042"></a>00042 <span class="keyword">private</span>: <a name="l00043"></a>00043 <span class="comment">// the coordinates</span> <a name="l00044"></a>00044 Ref<SetIntCoor> coordinates_; <a name="l00045"></a>00045 <a name="l00046"></a>00046 <span class="comment">// The force constants (only the unique ones are given) to arbitrary</span> <a name="l00047"></a>00047 <span class="comment">// order. If nonunique force constants are put here, then the answer</span> <a name="l00048"></a>00048 <span class="comment">// will be wrong</span> <a name="l00049"></a>00049 std::vector<std::vector<int> > force_constant_index_; <a name="l00050"></a>00050 std::vector<double> force_constant_value_; <a name="l00051"></a>00051 <a name="l00052"></a>00052 <span class="comment">// the dimension of coordinates_;</span> <a name="l00053"></a>00053 RefSCDimension dim_; <a name="l00054"></a>00054 <a name="l00055"></a>00055 <span class="comment">// the expansion point</span> <a name="l00056"></a>00056 RefSCVector expansion_point_; <a name="l00057"></a>00057 <a name="l00058"></a>00058 <span class="comment">// the energy at the expansion point</span> <a name="l00059"></a>00059 <span class="keywordtype">double</span> e0_; <a name="l00060"></a>00060 <a name="l00061"></a>00061 <span class="comment">// the maximum order derivative that can be computed</span> <a name="l00062"></a>00062 <span class="keywordtype">int</span> maxorder_; <a name="l00063"></a>00063 <span class="keyword">public</span>: <a name="l00064"></a>00064 TaylorMolecularEnergy(<span class="keyword">const</span> Ref<KeyVal>&); <a name="l00065"></a>00065 TaylorMolecularEnergy(StateIn&); <a name="l00066"></a>00066 ~TaylorMolecularEnergy(); <a name="l00067"></a>00067 <span class="keywordtype">void</span> save_data_state(StateOut&); <a name="l00068"></a>00068 <span class="keywordtype">void</span> print(std::ostream& = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>; <a name="l00069"></a>00069 <span class="keywordtype">void</span> compute(); <a name="l00070"></a>00070 <span class="keywordtype">int</span> value_implemented() <span class="keyword">const</span>; <a name="l00071"></a>00071 <span class="keywordtype">int</span> gradient_implemented() <span class="keyword">const</span>; <a name="l00072"></a>00072 <span class="keywordtype">int</span> hessian_implemented() <span class="keyword">const</span>; <a name="l00073"></a>00073 }; <a name="l00074"></a>00074 <a name="l00075"></a>00075 } <a name="l00076"></a>00076 <a name="l00077"></a>00077 <span class="preprocessor">#endif</span> <a name="l00078"></a>00078 <span class="preprocessor"></span> <a name="l00079"></a>00079 <span class="comment">// Local Variables:</span> <a name="l00080"></a>00080 <span class="comment">// mode: c++</span> <a name="l00081"></a>00081 <span class="comment">// c-file-style: "CLJ"</span> <a name="l00082"></a>00082 <span class="comment">// End:</span> </pre></div></div> <hr> <address> <small> Generated at Wed Oct 14 14:12:11 2009 for <a href="http://www.mpqc.org">MPQC</a> 2.3.1 using the documentation package <a href="http://www.doxygen.org">Doxygen</a> 1.5.9. </small> </address> </body> </html>