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<hr><h1>energy.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// energy.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_energy_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_molecule_energy_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 <math/optimize/function.h></font>
00038 <font class="preprocessor">#include <math/optimize/conv.h></font>
00039 <font class="preprocessor">#include <chemistry/molecule/molecule.h></font>
00040 <font class="preprocessor">#include <chemistry/molecule/coor.h></font>
00041 <font class="preprocessor">#include <chemistry/molecule/hess.h></font>
00042
00043 <font class="keyword">namespace </font>sc {
00044
<a name="l00048"></a><a class="code" href="class_sc__MolecularEnergy.html">00048</a> <font class="keyword">class </font>MolecularEnergy: <font class="keyword">public</font> Function {
00049 <font class="keyword">private</font>:
00050 RefSCDimension moldim_; <font class="comment">// the number of cartesian variables</font>
00051 Ref<MolecularCoor> mc_;
00052 Ref<Molecule> mol_;
00053 Ref<MolecularHessian> hess_;
00054 Ref<MolecularHessian> guesshess_;
00055
00056 RefSCVector cartesian_gradient_;
00057 RefSymmSCMatrix cartesian_hessian_;
00058 <font class="keyword">protected</font>:
00059 Ref<PointGroup> initial_pg_;
00060
00061 <font class="keywordtype">void</font> failure(<font class="keyword">const</font> <font class="keywordtype">char</font> *);
00062
00064 <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#b1">set_energy</a>(<font class="keywordtype">double</font>);
00065
00068 <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#b2">set_gradient</a>(RefSCVector&);
00069 <font class="keyword">virtual</font> <font class="keywordtype">void</font> set_hessian(RefSymmSCMatrix&);
00070
00071 <font class="keywordtype">void</font> x_to_molecule();
00072 <font class="keywordtype">void</font> molecule_to_x();
00073
00074 <font class="keywordtype">int</font> print_molecule_when_changed_;
00075 <font class="keyword">public</font>:
00076 <a class="code" href="class_sc__MolecularEnergy.html#a1">MolecularEnergy</a>(<font class="keyword">const</font> MolecularEnergy&);
00101 <a class="code" href="class_sc__MolecularEnergy.html#a1">MolecularEnergy</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00102 <a class="code" href="class_sc__MolecularEnergy.html#a1">MolecularEnergy</a>(StateIn&);
00103 ~MolecularEnergy();
00104
00105 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a4">save_data_state</a>(StateOut&);
00106
00107 MolecularEnergy & operator=(<font class="keyword">const</font> MolecularEnergy&);
00108
00110 <font class="keyword">virtual</font> <font class="keywordtype">double</font> <a class="code" href="class_sc__MolecularEnergy.html#a6">energy</a>();
00111
00112 <font class="keyword">virtual</font> Ref<Molecule> molecule() <font class="keyword">const</font>;
00113 <font class="keyword">virtual</font> RefSCDimension moldim() <font class="keyword">const</font>;
00114
00115 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a9">guess_hessian</a>(RefSymmSCMatrix&);
00116 RefSymmSCMatrix inverse_hessian(RefSymmSCMatrix&);
00117
00120 RefSymmSCMatrix <a class="code" href="class_sc__MolecularEnergy.html#a11">hessian</a>();
00121 <font class="keywordtype">int</font> hessian_implemented() <font class="keyword">const</font>;
00122
00123 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a13">set_x</a>(<font class="keyword">const</font> RefSCVector&);
00124
00126 RefSCVector <a class="code" href="class_sc__MolecularEnergy.html#a14">get_cartesian_x</a>();
00128 RefSCVector <a class="code" href="class_sc__MolecularEnergy.html#a15">get_cartesian_gradient</a>();
00130 RefSymmSCMatrix <a class="code" href="class_sc__MolecularEnergy.html#a16">get_cartesian_hessian</a>();
00131
00132 Ref<MolecularCoor> molecularcoor()<font class="keyword"> </font>{ <font class="keywordflow">return</font> mc_; }
00133
00136 <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a18">symmetry_changed</a>();
00137
00138 Ref<NonlinearTransform> <a class="code" href="class_sc__MolecularEnergy.html#a19">change_coordinates</a>();
00139
00141 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a20">print_natom_3</a>(<font class="keyword">const</font> RefSCVector &,
00142 <font class="keyword">const</font> <font class="keywordtype">char</font> *t=0, std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00143 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a20">print_natom_3</a>(<font class="keywordtype">double</font> **, <font class="keyword">const</font> <font class="keywordtype">char</font> *t=0, std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00144 <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a20">print_natom_3</a>(<font class="keywordtype">double</font> *, <font class="keyword">const</font> <font class="keywordtype">char</font> *t=0, std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00145
00146 <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__MolecularEnergy.html#a23">print</a>(std::ostream& = ExEnv::out0()) <font class="keyword">const</font>;
00147 };
00148
00149
00150 <font class="keyword">class </font>SumMolecularEnergy: <font class="keyword">public</font> MolecularEnergy {
00151 <font class="keyword">protected</font>:
00152 <font class="keywordtype">int</font> n_;
00153 Ref<MolecularEnergy> *mole_;
00154 <font class="keywordtype">double</font> *coef_;
00155 <font class="keywordtype">void</font> compute();
00156 <font class="keyword">public</font>:
00157 SumMolecularEnergy(<font class="keyword">const</font> Ref<KeyVal> &);
00158 SumMolecularEnergy(StateIn&);
00159 ~SumMolecularEnergy();
00160
00161 <font class="keywordtype">void</font> save_data_state(StateOut&);
00162
00163 <font class="keywordtype">int</font> value_implemented() <font class="keyword">const</font>;
00164 <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00165 <font class="keywordtype">int</font> hessian_implemented() <font class="keyword">const</font>;
00166
00167 <font class="keywordtype">void</font> set_x(<font class="keyword">const</font> RefSCVector&);
00168 };
00169
00170
00171 <font class="comment">/* The MolEnergyConvergence class derives from the Convergence class. The</font>
00172 <font class="comment">MolEnergyConvergence class allows the user to request that cartesian</font>
00173 <font class="comment">coordinates be used in evaluating the convergence criteria. This is</font>
00174 <font class="comment">useful, since the internal coordinates can be somewhat arbitary. If the</font>
00175 <font class="comment">optimization is constrained, then the fixed internal coordinates will be</font>
00176 <font class="comment">projected out of the cartesian gradients. The input is similar to that for</font>
00177 <font class="comment">Convergence class with the exception that giving none of the convergence</font>
00178 <font class="comment">criteria keywords is the same as providing the following input to the</font>
00179 <font class="comment">KeyVal constructor:</font>
00180 <font class="comment"></font>
00181 <font class="comment"><pre></font>
00182 <font class="comment"> conv<MolEnergyConvergence>: (</font>
00183 <font class="comment"> max_disp = 1.0e-4</font>
00184 <font class="comment"> max_grad = 1.0e-4</font>
00185 <font class="comment"> graddisp = 1.0e-4</font>
00186 <font class="comment"> )</font>
00187 <font class="comment"></pre></font>
00188 <font class="comment"></font>
00189 <font class="comment">For MolEnergyConverence to work, the Function object given to the Optimizer</font>
00190 <font class="comment">object must derive from MolecularEnergy.</font>
00191 <font class="comment">*/</font>
00192 <font class="keyword">class </font>MolEnergyConvergence: <font class="keyword">public</font> Convergence {
00193 <font class="keyword">protected</font>:
00194 Ref<MolecularEnergy> mole_;
00195 <font class="keywordtype">int</font> cartesian_;
00196
00197 <font class="keywordtype">void</font> set_defaults();
00198 <font class="keyword">public</font>:
00199 <font class="comment">// Standard constructors and destructor.</font>
00200 MolEnergyConvergence();
00201 MolEnergyConvergence(StateIn&);
00219 MolEnergyConvergence(<font class="keyword">const</font> Ref<KeyVal>&);
00220 <font class="keyword">virtual</font> ~MolEnergyConvergence();
00221
00222 <font class="keywordtype">void</font> save_data_state(StateOut&);
00223
00224 <font class="comment">// Set the current gradient and position information. These</font>
00225 <font class="comment">//will possibly grab the cartesian infomation if we have a</font>
00226 <font class="comment">//MolecularEnergy.</font>
00227 <font class="keywordtype">void</font> get_grad(<font class="keyword">const</font> Ref<Function> &);
00228 <font class="keywordtype">void</font> get_x(<font class="keyword">const</font> Ref<Function> &);
00229 <font class="keywordtype">void</font> set_nextx(<font class="keyword">const</font> RefSCVector &);
00230
00231 <font class="comment">// Return nonzero if the optimization has converged.</font>
00232 <font class="keywordtype">int</font> converged();
00233 };
00234
00235 }
00236
00237 <font class="preprocessor">#endif</font>
00238 <font class="preprocessor"></font>
00239 <font class="comment">// Local Variables:</font>
00240 <font class="comment">// mode: c++</font>
00241 <font class="comment">// c-file-style: "CLJ"</font>
00242 <font class="comment">// End:</font>
</div></pre><hr>
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