<!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: twobodygrid.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>twobodygrid.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">// twobodygrid.h</span> <a name="l00003"></a>00003 <span class="comment">//</span> <a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2004 Edward Valeev</span> <a name="l00005"></a>00005 <span class="comment">//</span> <a name="l00006"></a>00006 <span class="comment">// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu></span> <a name="l00007"></a>00007 <span class="comment">// Maintainer: EV</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">#ifdef __GNUG__</span> <a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span> <a name="l00030"></a>00030 <span class="preprocessor"></span><span class="preprocessor">#endif</span> <a name="l00031"></a>00031 <span class="preprocessor"></span> <a name="l00032"></a>00032 <span class="preprocessor">#ifndef _chemistry_qc_mbptr12_twobodygrid_h</span> <a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbptr12_twobodygrid_h</span> <a name="l00034"></a>00034 <span class="preprocessor"></span> <a name="l00035"></a>00035 <span class="preprocessor">#include <vector></span> <a name="l00036"></a>00036 <span class="preprocessor">#include <util/ref/ref.h></span> <a name="l00037"></a>00037 <span class="preprocessor">#include <util/state/statein.h></span> <a name="l00038"></a>00038 <span class="preprocessor">#include <util/state/stateout.h></span> <a name="l00039"></a>00039 <span class="preprocessor">#include <math/scmat/vector3.h></span> <a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/molecule/molecule.h></span> <a name="l00041"></a>00041 <a name="l00042"></a>00042 <span class="keyword">using namespace </span>std; <a name="l00043"></a>00043 <a name="l00044"></a>00044 <span class="keyword">namespace </span>sc { <a name="l00045"></a>00045 <a name="l00049"></a><a class="code" href="classsc_1_1TwoBodyGrid.html">00049</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyGrid.html" title="Class TwoBodyGrid describes a set of coordinates of 2 particles.">TwoBodyGrid</a> : <span class="keyword">virtual</span> <span class="keyword">public</span> <a class="code" href="classsc_1_1SavableState.html" title="Base class for objects that can save/restore state.">SavableState</a> { <a name="l00050"></a>00050 <a name="l00051"></a>00051 std::string name_; <span class="comment">// String identifier for the grid</span> <a name="l00052"></a>00052 vector<SCVector3> r1_; <span class="comment">// Cartesian coordinates of particle 1</span> <a name="l00053"></a>00053 vector<SCVector3> r2_; <span class="comment">// Cartesian coordinates of particle 2</span> <a name="l00054"></a>00054 SCVector3 O_; <span class="comment">// The origin with respect to which r1 and r2 are defined</span> <a name="l00055"></a>00055 <a name="l00056"></a>00056 <span class="keyword">public</span>: <a name="l00057"></a>00057 <a class="code" href="classsc_1_1TwoBodyGrid.html" title="Class TwoBodyGrid describes a set of coordinates of 2 particles.">TwoBodyGrid</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&); <a name="l00060"></a>00060 <a class="code" href="classsc_1_1TwoBodyGrid.html" title="Class TwoBodyGrid describes a set of coordinates of 2 particles.">TwoBodyGrid</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&); <a name="l00061"></a>00061 ~<a class="code" href="classsc_1_1TwoBodyGrid.html" title="Class TwoBodyGrid describes a set of coordinates of 2 particles.">TwoBodyGrid</a>(); <a name="l00062"></a>00062 <a name="l00063"></a>00063 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyGrid.html#8f88dfcd337146d8945ac83cf373f49b" title="Save the base classes (with save_data_state) and the members in the same order that...">save_data_state</a>(<a class="code" href="classsc_1_1StateOut.html" title="Serializes objects that derive from SavableState.">StateOut</a>&); <a name="l00064"></a>00064 <a name="l00065"></a>00065 <span class="keyword">const</span> std::string& name() <span class="keyword">const</span>; <a name="l00066"></a>00066 <span class="keywordtype">int</span> nelem() <span class="keyword">const</span>; <a name="l00067"></a>00067 <span class="keyword">const</span> SCVector3& origin() <span class="keyword">const</span>; <a name="l00068"></a>00068 <a name="l00070"></a>00070 SCVector3 <a class="code" href="classsc_1_1TwoBodyGrid.html#83879146357f917b018f95e9d5fef363" title="Cartesian coordinates of particle 1 at grid point i with respect to origin O.">xyz1</a>(<span class="keywordtype">int</span> i, <span class="keyword">const</span> SCVector3& O=SCVector3(0.0)) <span class="keyword">const</span>; <a name="l00072"></a>00072 SCVector3 <a class="code" href="classsc_1_1TwoBodyGrid.html#76912e880c666d00eba010cf04f73213" title="Cartesian coordinates of particle 2 at grid point i with respect to origin O.">xyz2</a>(<span class="keywordtype">int</span> i, <span class="keyword">const</span> SCVector3& O=SCVector3(0.0)) <span class="keyword">const</span>; <a name="l00074"></a>00074 SCVector3 <a class="code" href="classsc_1_1TwoBodyGrid.html#e91ed98ba8eb58325969ccc32e37e931" title="Spherical polar coordinates of particle 1 at grid point i with respect to origin...">rtp1</a>(<span class="keywordtype">int</span> i, <span class="keyword">const</span> SCVector3& O=SCVector3(0.0)) <span class="keyword">const</span>; <a name="l00076"></a>00076 SCVector3 <a class="code" href="classsc_1_1TwoBodyGrid.html#36a44b4311a8ec15128ef4c67480434a" title="Spherical polar coordinates of particle 2 at grid point i with respect to origin...">rtp2</a>(<span class="keywordtype">int</span> i, <span class="keyword">const</span> SCVector3& O=SCVector3(0.0)) <span class="keyword">const</span>; <a name="l00078"></a>00078 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyGrid.html#90c6008e96b9bcd0d7b5033c645d44a8" title="Prints out this.">print</a>(std::ostream&o=<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="l00079"></a>00079 <a name="l00080"></a>00080 }; <a name="l00081"></a>00081 <a name="l00082"></a>00082 <a name="l00083"></a>00083 } <a name="l00084"></a>00084 <a name="l00085"></a>00085 <span class="preprocessor">#endif</span> <a name="l00086"></a>00086 <span class="preprocessor"></span> <a name="l00087"></a>00087 <span class="comment">// Local Variables:</span> <a name="l00088"></a>00088 <span class="comment">// mode: c++</span> <a name="l00089"></a>00089 <span class="comment">// c-file-style: "CLJ"</span> <a name="l00090"></a>00090 <span class="comment">// End:</span> <a name="l00091"></a>00091 <a name="l00092"></a>00092 </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>