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<hr><h1>hess.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// hess.h</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: 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_hess_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_molecule_hess_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 <iostream></font>
00036
00037 <font class="preprocessor">#include <chemistry/molecule/molecule.h></font>
00038 <font class="preprocessor">#include <chemistry/molecule/coor.h></font>
00039
00040 <font class="keyword">namespace </font>sc {
00041
00042 <font class="keyword">class </font>MolecularEnergy;
00043
00044 <font class="keyword">class </font>MolecularHessian: <font class="keyword">virtual</font> <font class="keyword">public</font> SavableState {
00045 <font class="keyword">protected</font>:
00046 Ref<Molecule> mol_;
00047 RefSCDimension d3natom_;
00048 Ref<SCMatrixKit> matrixkit_;
00049 <font class="keyword">public</font>:
00050 MolecularHessian();
00051 MolecularHessian(<font class="keyword">const</font> Ref<KeyVal>&);
00052 MolecularHessian(StateIn&);
00053 ~MolecularHessian();
00054 <font class="keywordtype">void</font> save_data_state(StateOut&);
00055
00056 RefSCDimension d3natom();
00057 Ref<SCMatrixKit> matrixkit()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> matrixkit_; }
00058
00059 <font class="comment">// Return the cartesian hessian.</font>
00060 <font class="keyword">virtual</font> RefSymmSCMatrix cartesian_hessian() = 0;
00061
00062 <font class="comment">// Some MolecularHessian specializations require a molecular</font>
00063 <font class="comment">//energy object. The default implementations of these ignore</font>
00064 <font class="comment">//the argument or return null.</font>
00065 <font class="keyword">virtual</font> <font class="keywordtype">void</font> set_energy(<font class="keyword">const</font> Ref<MolecularEnergy> &energy);
00066 <font class="keyword">virtual</font> MolecularEnergy* energy() <font class="keyword">const</font>;
00067
00068 <font class="comment">// Find transformation matrix from cartesian to symmetry</font>
00069 <font class="comment">// coordinates.</font>
00070 <font class="keyword">static</font> RefSCMatrix cartesian_to_symmetry(<font class="keyword">const</font> Ref<Molecule> &m,
00071 Ref<PointGroup> pg = 0,
00072 Ref<SCMatrixKit> kit = 0);
00073
00075 <font class="keyword">static</font> <font class="keywordtype">void</font> write_cartesian_hessian(<font class="keyword">const</font> <font class="keywordtype">char</font> *filename,
00076 <font class="keyword">const</font> Ref<Molecule> &m,
00077 <font class="keyword">const</font> RefSymmSCMatrix &hess);
00078
00080 <font class="keyword">static</font> <font class="keywordtype">void</font> read_cartesian_hessian(<font class="keyword">const</font> <font class="keywordtype">char</font> *filename,
00081 <font class="keyword">const</font> Ref<Molecule> &m,
00082 <font class="keyword">const</font> RefSymmSCMatrix &hess);
00083 };
00084
00085
00086 <font class="keyword">class </font>ReadMolecularHessian: <font class="keyword">public</font> MolecularHessian {
00087 <font class="keyword">protected</font>:
00088 <font class="keywordtype">char</font> *filename_;
00089 <font class="keyword">public</font>:
00090 ReadMolecularHessian(<font class="keyword">const</font> Ref<KeyVal>&);
00091 ReadMolecularHessian(StateIn&);
00092 ~ReadMolecularHessian();
00093 <font class="keywordtype">void</font> save_data_state(StateOut&);
00094
00095 RefSymmSCMatrix cartesian_hessian();
00096 };
00097
00098 <font class="keyword">class </font>GuessMolecularHessian: <font class="keyword">public</font> MolecularHessian {
00099 <font class="keyword">protected</font>:
00100 Ref<MolecularCoor> coor_;
00101 <font class="keyword">public</font>:
00102 GuessMolecularHessian(<font class="keyword">const</font> Ref<KeyVal>&);
00103 GuessMolecularHessian(StateIn&);
00104 ~GuessMolecularHessian();
00105 <font class="keywordtype">void</font> save_data_state(StateOut&);
00106
00107 RefSymmSCMatrix cartesian_hessian();
00108 };
00109
00110 <font class="keyword">class </font>DiagMolecularHessian: <font class="keyword">public</font> MolecularHessian {
00111 <font class="keyword">protected</font>:
00112 <font class="keywordtype">double</font> diag_;
00113 <font class="keyword">public</font>:
00114 DiagMolecularHessian(<font class="keyword">const</font> Ref<KeyVal>&);
00115 DiagMolecularHessian(StateIn&);
00116 ~DiagMolecularHessian();
00117 <font class="keywordtype">void</font> save_data_state(StateOut&);
00118
00119 RefSymmSCMatrix cartesian_hessian();
00120 };
00121
00122 }
00123
00124 <font class="preprocessor">#endif</font>
00125 <font class="preprocessor"></font>
00126 <font class="comment">// Local Variables:</font>
00127 <font class="comment">// mode: c++</font>
00128 <font class="comment">// c-file-style: "CLJ"</font>
00129 <font class="comment">// End:</font>
</div></pre><hr>
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