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<title>fpocket: asa.h Source File</title>
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<ul>
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<li><a href="index.html"><span>Main Page</span></a></li>
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<li><a href="annotated.html"><span>Data Structures</span></a></li>
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<li class="current"><a href="files.html"><span>Files</span></a></li>
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<h1>asa.h</h1><a href="asa_8h.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**</span>
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<a name="l00002"></a>00002 <span class="comment"> COPYRIGHT DISCLAIMER</span>
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<a name="l00003"></a>00003 <span class="comment"></span>
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<a name="l00004"></a>00004 <span class="comment"> Vincent Le Guilloux, Peter Schmidtke and Pierre Tuffery, hereby</span>
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<a name="l00005"></a>00005 <span class="comment"> disclaim all copyright interest in the program “fpocket” (which</span>
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<a name="l00006"></a>00006 <span class="comment"> performs protein cavity detection) written by Vincent Le Guilloux and Peter</span>
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<a name="l00007"></a>00007 <span class="comment"> Schmidtke.</span>
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<a name="l00008"></a>00008 <span class="comment"></span>
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<a name="l00009"></a>00009 <span class="comment"> Vincent Le Guilloux 28 November 2008</span>
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<a name="l00010"></a>00010 <span class="comment"> Peter Schmidtke 28 November 2008</span>
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<a name="l00011"></a>00011 <span class="comment"> Pierre Tuffery 28 November 2008</span>
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<a name="l00012"></a>00012 <span class="comment"></span>
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<a name="l00013"></a>00013 <span class="comment"> GNU GPL</span>
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<a name="l00014"></a>00014 <span class="comment"></span>
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<a name="l00015"></a>00015 <span class="comment"> This file is part of the fpocket package.</span>
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<a name="l00016"></a>00016 <span class="comment"></span>
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<a name="l00017"></a>00017 <span class="comment"> fpocket is free software: you can redistribute it and/or modify</span>
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<a name="l00018"></a>00018 <span class="comment"> it under the terms of the GNU General Public License as published by</span>
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<a name="l00019"></a>00019 <span class="comment"> the Free Software Foundation, either version 3 of the License, or</span>
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<a name="l00020"></a>00020 <span class="comment"> (at your option) any later version.</span>
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<a name="l00021"></a>00021 <span class="comment"></span>
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<a name="l00022"></a>00022 <span class="comment"> fpocket is distributed in the hope that it will be useful,</span>
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<a name="l00023"></a>00023 <span class="comment"> but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
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<a name="l00024"></a>00024 <span class="comment"> MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
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<a name="l00025"></a>00025 <span class="comment"> GNU General Public License for more details.</span>
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<a name="l00026"></a>00026 <span class="comment"></span>
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<a name="l00027"></a>00027 <span class="comment"> You should have received a copy of the GNU General Public License</span>
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<a name="l00028"></a>00028 <span class="comment"> along with fpocket. If not, see <http://www.gnu.org/licenses/>.</span>
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<a name="l00029"></a>00029 <span class="comment"></span>
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<a name="l00030"></a>00030 <span class="comment">**/</span>
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<a name="l00031"></a>00031
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<a name="l00032"></a>00032 <span class="preprocessor">#ifndef DH_ASA</span>
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<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define DH_ASA</span>
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<a name="l00034"></a>00034 <span class="preprocessor"></span>
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<a name="l00035"></a>00035
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<a name="l00036"></a>00036 <span class="comment">/* Maximal distance between two vertices in order to belong to the same</span>
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<a name="l00037"></a>00037 <span class="comment"> * pocket (single linkage clustering) */</span>
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<a name="l00038"></a>00038
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<a name="l00039"></a>00039
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<a name="l00040"></a>00040 <span class="comment">/* -----------------------------INCLUDES--------------------------------------*/</span>
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<a name="l00041"></a>00041
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<a name="l00042"></a>00042 <span class="preprocessor">#include <math.h></span>
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<a name="l00043"></a>00043 <span class="preprocessor">#include <stdio.h></span>
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<a name="l00044"></a>00044 <span class="preprocessor">#include <stdlib.h></span>
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<a name="l00045"></a>00045 <span class="preprocessor">#include <string.h></span>
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<a name="l00046"></a>00046 <span class="preprocessor">#include <time.h></span>
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<a name="l00047"></a>00047 <span class="preprocessor">#include <ctype.h></span>
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<a name="l00048"></a>00048
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<a name="l00049"></a>00049 <span class="preprocessor">#include "<a class="code" href="rpdb_8h.html">rpdb.h</a>"</span>
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<a name="l00050"></a>00050 <span class="preprocessor">#include "<a class="code" href="voronoi_8h.html">voronoi.h</a>"</span>
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<a name="l00051"></a>00051
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<a name="l00052"></a>00052 <span class="preprocessor">#include "<a class="code" href="pocket_8h.html">pocket.h</a>"</span>
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<a name="l00053"></a>00053 <span class="preprocessor">#include "<a class="code" href="psorting_8h.html">psorting.h</a>"</span>
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<a name="l00054"></a>00054 <span class="preprocessor">#include "<a class="code" href="cluster_8h.html">cluster.h</a>"</span>
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<a name="l00055"></a>00055 <span class="preprocessor">#include "<a class="code" href="refine_8h.html">refine.h</a>"</span>
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<a name="l00056"></a>00056
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<a name="l00057"></a>00057 <span class="preprocessor">#include "<a class="code" href="fparams_8h.html">fparams.h</a>"</span>
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<a name="l00058"></a>00058 <span class="preprocessor">#include "<a class="code" href="memhandler_8h.html">memhandler.h</a>"</span>
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<a name="l00059"></a>00059
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<a name="l00060"></a>00060
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<a name="l00061"></a><a class="code" href="asa_8h.html#e29930e8c39193c231d3c460904dd2e7">00061</a> <span class="preprocessor">#define M_NSPIRAL 100</span>
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<a name="l00062"></a><a class="code" href="asa_8h.html#056ee2e33f38bebc552b31d932eab912">00062</a> <span class="preprocessor"></span><span class="preprocessor">#define M_PADDING 1.0</span>
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<a name="l00063"></a><a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">00063</a> <span class="preprocessor"></span><span class="preprocessor">#define M_PROBE_SIZE 1.4</span>
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<a name="l00064"></a><a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">00064</a> <span class="preprocessor"></span><span class="preprocessor">#define M_PROBE_SIZE2 2.2</span>
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<a name="l00065"></a><a class="code" href="asa_8h.html#598a3330b3c21701223ee0ca14316eca">00065</a> <span class="preprocessor"></span><span class="preprocessor">#define PI 3.1415926535897931</span>
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<a name="l00066"></a>00066 <span class="preprocessor"></span>
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<a name="l00067"></a>00067 <span class="comment">/* ---------------------- PUBLIC STRUCTURES ----------------------------------*/</span>
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<a name="l00068"></a>00068
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<a name="l00069"></a>00069
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<a name="l00070"></a>00070
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<a name="l00071"></a>00071
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<a name="l00072"></a>00072 <span class="keywordtype">int</span> <a class="code" href="asa_8h.html#58ec805b7157432fb9de76b01334c0f2">atom_not_in_list</a>(<a class="code" href="structs__atm.html">s_atm</a> *a,<a class="code" href="structs__atm.html">s_atm</a> **atoms,<span class="keywordtype">int</span> natoms);
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<a name="l00073"></a>00073 <span class="keywordtype">void</span> <a class="code" href="asa_8c.html#46b1e19813ef3f501d7ce77892e3bfcd">set_ASA</a>(<a class="code" href="structs__desc.html">s_desc</a> *desc,<a class="code" href="structs__pdb.html">s_pdb</a> *pdb, <a class="code" href="structs__vvertice.html">s_vvertice</a> **tvert,<span class="keywordtype">int</span> nvert);
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<a name="l00074"></a>00074 <span class="keywordtype">int</span> *<a class="code" href="asa_8c.html#bfb55ce07dc057eb7f225a77a1d5d2c8">get_unique_atoms</a>(<a class="code" href="structs__vvertice.html">s_vvertice</a> **tvert,<span class="keywordtype">int</span> nvert, <span class="keywordtype">int</span> *n_ua,<a class="code" href="structs__atm.html">s_atm</a> **p,<span class="keywordtype">int</span> na);
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<a name="l00075"></a>00075 <span class="keywordtype">float</span> *<a class="code" href="asa_8c.html#9df45773e08f04fb69a917e6ba206169">get_points_on_sphere</a>(<span class="keywordtype">int</span> nop);
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<a name="l00076"></a>00076 <span class="keywordtype">int</span> *<a class="code" href="asa_8c.html#566de76ed33c4ec6a1ef4d7fefa8a861">get_surrounding_atoms_idx</a>(<a class="code" href="structs__vvertice.html">s_vvertice</a> **tvert,<span class="keywordtype">int</span> nvert,<a class="code" href="structs__pdb.html">s_pdb</a> *pdb, <span class="keywordtype">int</span> *n_sa);
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<a name="l00077"></a>00077
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<a name="l00078"></a>00078 <span class="preprocessor">#endif</span>
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</pre></div></div>
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<hr size="1"><address style="text-align: right;"><small>Generated on Mon Jun 7 16:44:23 2010 for fpocket by
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<img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.5.6 </small></address>
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