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<div class="title">griddata.h</div> </div>
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<a href="griddata_8h.shtml">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**********************************************************************</span>
<a name="l00002"></a>00002 <span class="comment">griddata.h - Store grids of data linked to a molecule (e.g. Gaussian cube)</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">// Molekel - Molecular Visualization Program</span>
<a name="l00005"></a>00005 <span class="comment">// Copyright (C) 2006, 2007 Swiss National Supercomputing Centre (CSCS)</span>
<a name="l00006"></a>00006 <span class="comment"></span>
<a name="l00007"></a>00007 <span class="comment">Some Portions Copyright (C) 2008 by Marcus D. Hanwell</span>
<a name="l00008"></a>00008 <span class="comment"></span>
<a name="l00009"></a>00009 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00010"></a>00010 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00011"></a>00011 <span class="comment"></span>
<a name="l00012"></a>00012 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00013"></a>00013 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00014"></a>00014 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00015"></a>00015 <span class="comment"></span>
<a name="l00016"></a>00016 <span class="comment">This program 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 General Public License for more details.</span>
<a name="l00020"></a>00020 <span class="comment">***********************************************************************/</span>
<a name="l00021"></a>00021
<a name="l00022"></a>00022 <span class="preprocessor">#ifndef OB_GRIDDATA_H</span>
<a name="l00023"></a>00023 <span class="preprocessor"></span><span class="preprocessor">#define OB_GRIDDATA_H</span>
<a name="l00024"></a>00024 <span class="preprocessor"></span>
<a name="l00025"></a>00025 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00026"></a>00026 <span class="preprocessor">#include <<a class="code" href="base_8h.shtml" title="Base classes to build a graph.">openbabel/base.h</a>></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include <<a class="code" href="vector3_8h.shtml" title="Handle 3D coordinates.">openbabel/math/vector3.h</a>></span>
<a name="l00028"></a>00028
<a name="l00029"></a>00029 <span class="preprocessor">#include <vector></span>
<a name="l00030"></a>00030
<a name="l00031"></a>00031 <span class="keyword">namespace </span>OpenBabel {
<a name="l00032"></a>00032
<a name="l00033"></a>00033 <span class="comment">// Uses private data pointer for ABI compatibility</span>
<a name="l00034"></a>00034 <span class="comment">// http://techbase.kde.org/Policies/Library_Code_Policy#D-Pointers</span>
<a name="l00035"></a>00035 <span class="keyword">class </span>GridDataPrivate;
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="comment">// Class to store values for generic (non axis aligned) grids like Gaussian cube files</span>
<a name="l00038"></a>00038 <span class="comment">// Class introduction in griddata.cpp</span>
<a name="l00039"></a><a class="code" href="classOpenBabel_1_1OBGridData.shtml">00039</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBGridData.shtml" title="Store values for numeric grids such as orbitals or electrostatic potential.">OBGridData</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a>
<a name="l00040"></a>00040 {
<a name="l00041"></a>00041 <span class="keyword">public</span>:
<a name="l00043"></a>00043 <a class="code" href="classOpenBabel_1_1OBGridData.shtml" title="Store values for numeric grids such as orbitals or electrostatic potential.">OBGridData</a>();
<a name="l00044"></a>00044
<a name="l00046"></a>00046 ~<a class="code" href="classOpenBabel_1_1OBGridData.shtml" title="Store values for numeric grids such as orbitals or electrostatic potential.">OBGridData</a>();
<a name="l00047"></a>00047
<a name="l00049"></a><a class="code" href="classOpenBabel_1_1OBGridData.shtml#abceb2331ad056e3c5ad27894199a49ed">00049</a> <span class="keyword">typedef</span> <span class="keyword">enum</span> { BOHR, ANGSTROM, OTHER } Unit;
<a name="l00050"></a>00050
<a name="l00052"></a>00052
<a name="l00053"></a>00053
<a name="l00054"></a>00054
<a name="l00055"></a>00055
<a name="l00056"></a>00056 <span class="keywordtype">void</span> GetAxes(<span class="keywordtype">double</span> x[3], <span class="keywordtype">double</span> y[3], <span class="keywordtype">double</span> z[3]) <span class="keyword">const</span>;
<a name="l00058"></a>00058 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetXAxis() <span class="keyword">const</span>;
<a name="l00060"></a>00060 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetYAxis() <span class="keyword">const</span>;
<a name="l00062"></a>00062 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetZAxis() <span class="keyword">const</span>;
<a name="l00064"></a>00064 <span class="keywordtype">void</span> GetAxes(<a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &v1, <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &v2, <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &v3) <span class="keyword">const</span>;
<a name="l00066"></a>00066 <span class="keywordtype">void</span> GetNumberOfPoints(<span class="keywordtype">int</span> &nx, <span class="keywordtype">int</span> &ny, <span class="keywordtype">int</span> &nz) <span class="keyword">const</span>;
<a name="l00068"></a>00068 <span class="keywordtype">int</span> GetNumberOfPoints() <span class="keyword">const</span>;
<a name="l00070"></a>00070 <span class="keywordtype">void</span> GetNumberOfSteps(<span class="keywordtype">int</span> steps[3]) <span class="keyword">const</span>;
<a name="l00072"></a>00072 std::vector< double > GetValues() <span class="keyword">const</span>;
<a name="l00074"></a>00074 <span class="keywordtype">double</span> GetValue(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k) <span class="keyword">const</span>;
<a name="l00076"></a>00076 <span class="keywordtype">double</span> GetValue (<a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> pos) <span class="keyword">const</span>;
<a name="l00078"></a>00078 Unit GetUnit() <span class="keyword">const</span>;
<a name="l00080"></a>00080 <span class="keywordtype">double</span> GetMinValue() <span class="keyword">const</span>;
<a name="l00082"></a>00082 <span class="keywordtype">double</span> GetMaxValue() <span class="keyword">const</span>;
<a name="l00084"></a>00084 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetOriginVector() <span class="keyword">const</span>;
<a name="l00088"></a>00088 <span class="keywordtype">void</span> GetOriginVector(<span class="keywordtype">double</span> o[3]) <span class="keyword">const</span>;
<a name="l00090"></a>00090 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetMaxVector() <span class="keyword">const</span>;
<a name="l00092"></a>00092 <span class="keywordtype">bool</span> GetUnrestricted() <span class="keyword">const</span>;
<a name="l00094"></a>00094 <span class="keywordtype">int</span> GetNumSymmetries() <span class="keyword">const</span>;
<a name="l00096"></a>00096
<a name="l00097"></a>00097
<a name="l00099"></a>00099
<a name="l00100"></a>00100
<a name="l00101"></a>00101 <span class="keywordtype">void</span> SetNumberOfPoints(<span class="keywordtype">int</span> nx, <span class="keywordtype">int</span> ny, <span class="keywordtype">int</span> nz);
<a name="l00106"></a>00106 <span class="keywordtype">void</span> SetLimits(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &origin, <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &x, <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &y,
<a name="l00107"></a>00107 <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &z);
<a name="l00110"></a>00110 <span class="keywordtype">void</span> SetLimits(<span class="keyword">const</span> <span class="keywordtype">double</span> origin[3], <span class="keyword">const</span> <span class="keywordtype">double</span> x[3], <span class="keyword">const</span> <span class="keywordtype">double</span> y[3],
<a name="l00111"></a>00111 <span class="keyword">const</span> <span class="keywordtype">double</span> z[3]);
<a name="l00113"></a>00113 <span class="keywordtype">bool</span> SetValue(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">double</span> val);
<a name="l00115"></a>00115 <span class="keywordtype">void</span> SetValues(<span class="keyword">const</span> std::vector< double >& v);
<a name="l00117"></a>00117 <span class="keywordtype">void</span> SetUnit(Unit u);
<a name="l00119"></a>00119 <span class="keywordtype">void</span> SetUnrestricted(<span class="keywordtype">bool</span> u);
<a name="l00121"></a>00121 <span class="keywordtype">void</span> SetNumSymmetries(<span class="keywordtype">int</span> s);
<a name="l00123"></a>00123
<a name="l00124"></a>00124 <span class="keyword">private</span>:
<a name="l00125"></a>00125 GridDataPrivate *<span class="keyword">const</span> d;
<a name="l00126"></a>00126
<a name="l00127"></a>00127 };
<a name="l00128"></a>00128
<a name="l00129"></a>00129 } <span class="comment">// end namespace</span>
<a name="l00130"></a>00130
<a name="l00131"></a>00131 <span class="preprocessor">#endif </span><span class="comment">/*OBGRIDDATA_H_*/</span>
<a name="l00132"></a>00132
</pre></div></div>
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