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<hr><h1>molfreq.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// molfreq.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">#ifdef __GNUC__</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00030 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00031 <font class="preprocessor"></font>
00032 <font class="preprocessor">#ifndef _chemistry_molecule_molfreq_h</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_molecule_molfreq_h</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <iostream></font>
00036 <font class="preprocessor">#include <math/scmat/matrix.h></font>
00037 <font class="preprocessor">#include <util/render/animate.h></font>
00038 <font class="preprocessor">#include <chemistry/molecule/energy.h></font>
00039 <font class="preprocessor">#include <chemistry/molecule/molrender.h></font>
00040 <font class="preprocessor">#include <chemistry/molecule/coor.h></font>
00041
00042 <font class="keyword">namespace </font>sc {
00043
00044 <font class="keyword">class </font>MolFreqAnimate;
00045
<a name="l00048"></a><a class="code" href="class_sc__MolecularFrequencies.html">00048</a> <font class="keyword">class </font>MolecularFrequencies: <font class="keyword">public</font> SavableState {
00049 <font class="keyword">private</font>:
00050 Ref<Molecule> mol_;
00051 Ref<PointGroup> pg_;
00052 <font class="keywordtype">int</font> debug_;
00053 <font class="keywordtype">int</font> nirrep_;
00054 <font class="comment">// the number of frequencies per irrep</font>
00055 <font class="keywordtype">int</font> *nfreq_;
00056 <font class="comment">// the frequencies for each irrep</font>
00057 <font class="keywordtype">double</font> **freq_;
00058
00059 Ref<SCMatrixKit> kit_;
00060 Ref<SCMatrixKit> symkit_;
00061
00062 <font class="comment">// the symmetry blocked dimension for internal motions</font>
00063 RefSCDimension disym_;
00064 <font class="comment">// the cartesian dimension</font>
00065 RefSCDimension d3natom_;
00066 <font class="comment">// the blocked cartesian dimension</font>
00067 RefSCDimension bd3natom_;
00068 <font class="comment">// the normal coordinates</font>
00069 RefSCMatrix normco_;
00070
00071 <font class="keywordtype">void</font> do_freq_for_irrep(<font class="keywordtype">int</font> irrep,
00072 <font class="keyword">const</font> RefDiagSCMatrix &m,
00073 <font class="keyword">const</font> RefSymmSCMatrix &dhessian,
00074 <font class="keyword">const</font> RefSCMatrix &dtranst);
00075 <font class="keyword">public</font>:
00102 <a class="code" href="class_sc__MolecularFrequencies.html#a0">MolecularFrequencies</a>(<font class="keyword">const</font> Ref<KeyVal> &);
00103 <a class="code" href="class_sc__MolecularFrequencies.html#a0">MolecularFrequencies</a>(StateIn &);
00104 ~MolecularFrequencies();
00105 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularFrequencies.html#a3">save_data_state</a>(StateOut&);
00106
<a name="l00108"></a><a class="code" href="class_sc__MolecularFrequencies.html#a4">00108</a> Ref<Molecule> <a class="code" href="class_sc__MolecularFrequencies.html#a4">molecule</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> mol_; }
00109
00111 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularFrequencies.html#a5">compute_frequencies</a>(<font class="keyword">const</font> RefSymmSCMatrix &xhessian);
00112
<a name="l00114"></a><a class="code" href="class_sc__MolecularFrequencies.html#a6">00114</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__MolecularFrequencies.html#a6">nirrep</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nirrep_; }
00115
<a name="l00118"></a><a class="code" href="class_sc__MolecularFrequencies.html#a7">00118</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__MolecularFrequencies.html#a7">nfreq</a>(<font class="keywordtype">int</font> irrep)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nfreq_[irrep]; }
00119
<a name="l00122"></a><a class="code" href="class_sc__MolecularFrequencies.html#a8">00122</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__MolecularFrequencies.html#a8">freq</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> freq_[irrep][i]; }
00123
<a name="l00126"></a><a class="code" href="class_sc__MolecularFrequencies.html#a9">00126</a> RefSCMatrix <a class="code" href="class_sc__MolecularFrequencies.html#a9">normal_coordinates</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> normco_; }
00127
00130 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularFrequencies.html#a10">thermochemistry</a>(<font class="keywordtype">int</font> degeneracy, <font class="keywordtype">double</font> temp=298.15, <font class="keywordtype">double</font> pres=1.0);
00131
00132 <font class="keywordtype">void</font> animate(<font class="keyword">const</font> Ref<Render>&, <font class="keyword">const</font> Ref<MolFreqAnimate>&);
00133
00134 Ref<SCMatrixKit> matrixkit()<font class="keyword"> </font>{ <font class="keywordflow">return</font> kit_; }
00135 Ref<SCMatrixKit> symmatrixkit()<font class="keyword"> </font>{ <font class="keywordflow">return</font> symkit_; }
00136 };
00137
00138
00139
00140 <font class="keyword">class </font>MolFreqAnimate: <font class="keyword">public</font> AnimatedObject {
00141 <font class="keyword">private</font>:
00142 Ref<RenderedMolecule> renmol_;
00143 Ref<MolecularFrequencies> molfreq_;
00144 Ref<MolecularEnergy> dependent_mole_;
00145 <font class="keywordtype">int</font> irrep_;
00146 <font class="keywordtype">int</font> mode_;
00147 <font class="keywordtype">int</font> nframe_;
00148 <font class="keywordtype">double</font> disp_;
00149 <font class="keyword">public</font>:
00150 MolFreqAnimate(<font class="keyword">const</font> Ref<KeyVal> &);
00151 <font class="keyword">virtual</font> ~MolFreqAnimate();
00152
00153 <font class="keywordtype">void</font> set_mode(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j)<font class="keyword"> </font>{ irrep_ = i; mode_ = j; }
00154 <font class="keywordtype">int</font> nobject();
00155 Ref<RenderedObject> object(<font class="keywordtype">int</font> iobject);
00156 };
00157
00158 }
00159
00160 <font class="preprocessor">#endif</font>
00161 <font class="preprocessor"></font>
00162 <font class="comment">// Local Variables:</font>
00163 <font class="comment">// mode: c++</font>
00164 <font class="comment">// c-file-style: "CLJ"</font>
00165 <font class="comment">// End:</font>
</div></pre><hr>
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