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<title>fpocket: dpocket.h Source File</title>
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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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<h1>dpocket.h</h1><a href="dpocket_8h.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001
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<a name="l00002"></a>00002 <span class="comment">/*</span>
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<a name="l00003"></a>00003 <span class="comment"> COPYRIGHT DISCLAIMER</span>
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<a name="l00004"></a>00004 <span class="comment"></span>
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<a name="l00005"></a>00005 <span class="comment"> Vincent Le Guilloux, Peter Schmidtke and Pierre Tuffery, hereby</span>
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<a name="l00006"></a>00006 <span class="comment"> disclaim all copyright interest in the program “fpocket” (which</span>
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<a name="l00007"></a>00007 <span class="comment"> performs protein cavity detection) written by Vincent Le Guilloux and Peter</span>
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<a name="l00008"></a>00008 <span class="comment"> Schmidtke.</span>
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<a name="l00009"></a>00009 <span class="comment"></span>
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<a name="l00010"></a>00010 <span class="comment"> Vincent Le Guilloux 28 November 2008</span>
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<a name="l00011"></a>00011 <span class="comment"> Peter Schmidtke 28 November 2008</span>
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<a name="l00012"></a>00012 <span class="comment"> Pierre Tuffery 28 November 2008</span>
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<a name="l00013"></a>00013 <span class="comment"></span>
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<a name="l00014"></a>00014 <span class="comment"> GNU GPL</span>
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<a name="l00015"></a>00015 <span class="comment"></span>
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<a name="l00016"></a>00016 <span class="comment"> This file is part of the fpocket package.</span>
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<a name="l00017"></a>00017 <span class="comment"></span>
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<a name="l00018"></a>00018 <span class="comment"> fpocket is free software: you can redistribute it and/or modify</span>
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<a name="l00019"></a>00019 <span class="comment"> it under the terms of the GNU General Public License as published by</span>
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<a name="l00020"></a>00020 <span class="comment"> the Free Software Foundation, either version 3 of the License, or</span>
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<a name="l00021"></a>00021 <span class="comment"> (at your option) any later version.</span>
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<a name="l00022"></a>00022 <span class="comment"></span>
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<a name="l00023"></a>00023 <span class="comment"> fpocket is distributed in the hope that it will be useful,</span>
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<a name="l00024"></a>00024 <span class="comment"> but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
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<a name="l00025"></a>00025 <span class="comment"> MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
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<a name="l00026"></a>00026 <span class="comment"> GNU General Public License for more details.</span>
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<a name="l00027"></a>00027 <span class="comment"></span>
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<a name="l00028"></a>00028 <span class="comment"> You should have received a copy of the GNU General Public License</span>
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<a name="l00029"></a>00029 <span class="comment"> along with fpocket. If not, see <http://www.gnu.org/licenses/>.</span>
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<a name="l00030"></a>00030 <span class="comment"></span>
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<a name="l00031"></a>00031 <span class="comment">*/</span>
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<a name="l00032"></a>00032
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<a name="l00033"></a>00033 <span class="preprocessor">#ifndef DH_DPOCKET</span>
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<a name="l00034"></a>00034 <span class="preprocessor"></span><span class="preprocessor">#define DH_DPOCKET</span>
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<a name="l00035"></a>00035 <span class="preprocessor"></span>
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<a name="l00036"></a>00036 <span class="comment">/* ----------------------------INCLUDES-------------------------------------- */</span>
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<a name="l00037"></a>00037
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<a name="l00038"></a>00038 <span class="preprocessor">#include <math.h></span>
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<a name="l00039"></a>00039 <span class="preprocessor">#include <stdio.h></span>
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<a name="l00040"></a>00040 <span class="preprocessor">#include <stdlib.h></span>
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<a name="l00041"></a>00041 <span class="preprocessor">#include <string.h></span>
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<a name="l00042"></a>00042 <span class="preprocessor">#include <ctype.h></span>
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<a name="l00043"></a>00043
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<a name="l00044"></a>00044 <span class="preprocessor">#include "<a class="code" href="fpocket_8h.html">fpocket.h</a>"</span>
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<a name="l00045"></a>00045 <span class="preprocessor">#include "<a class="code" href="fpout_8h.html">fpout.h</a>"</span>
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<a name="l00046"></a>00046 <span class="preprocessor">#include "<a class="code" href="tpocket_8h.html">tpocket.h</a>"</span>
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<a name="l00047"></a>00047 <span class="preprocessor">#include "<a class="code" href="dparams_8h.html">dparams.h</a>"</span>
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<a name="l00048"></a>00048 <span class="preprocessor">#include "<a class="code" href="descriptors_8h.html">descriptors.h</a>"</span>
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<a name="l00049"></a>00049 <span class="preprocessor">#include "<a class="code" href="neighbor_8h.html">neighbor.h</a>"</span>
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<a name="l00050"></a>00050 <span class="preprocessor">#include "<a class="code" href="pocket_8h.html">pocket.h</a>"</span>
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<a name="l00051"></a>00051 <span class="preprocessor">#include "<a class="code" href="cluster_8h.html">cluster.h</a>"</span>
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<a name="l00052"></a>00052 <span class="preprocessor">#include "<a class="code" href="refine_8h.html">refine.h</a>"</span>
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<a name="l00053"></a>00053 <span class="preprocessor">#include "<a class="code" href="aa_8h.html">aa.h</a>"</span>
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<a name="l00054"></a>00054 <span class="preprocessor">#include "<a class="code" href="utils_8h.html">utils.h</a>"</span>
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<a name="l00055"></a>00055
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<a name="l00056"></a>00056 <span class="preprocessor">#include "<a class="code" href="memhandler_8h.html">memhandler.h</a>"</span>
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<a name="l00057"></a>00057
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<a name="l00058"></a>00058 <span class="comment">/* ----------------------------------MACROS----------------------------------*/</span>
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<a name="l00059"></a>00059
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<a name="l00060"></a><a class="code" href="dpocket_8h.html#a72b0de64b5a328f4d0ec58b301a09cb">00060</a> <span class="preprocessor">#define M_DP_EXPLICIT 1</span>
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<a name="l00061"></a><a class="code" href="dpocket_8h.html#abec32b77566930d75d509609ed55f5a">00061</a> <span class="preprocessor"></span><span class="preprocessor">#define M_DP_POCKET 2</span>
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<a name="l00062"></a><a class="code" href="dpocket_8h.html#52024d2ce52b224170f20fa9fa78f8e5">00062</a> <span class="preprocessor"></span><span class="preprocessor">#define M_DP_POCETLIG 3</span>
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<a name="l00063"></a>00063 <span class="preprocessor"></span>
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<a name="l00064"></a><a class="code" href="dpocket_8h.html#23343f9b8e0f8438a1e800f657eebc55">00064</a> <span class="preprocessor">#define M_DP_OUTP_HEADER "pdb lig overlap PP-crit PP-dst crit4 crit5 crit6 crit6_continue lig_vol pock_vol nb_AS nb_AS_norm mean_as_ray mean_as_solv_acc apol_as_prop apol_as_prop_norm mean_loc_hyd_dens mean_loc_hyd_dens_norm hydrophobicity_score volume_score polarity_score polarity_score_norm charge_score flex prop_polar_atm as_density as_density_norm as_max_dst as_max_dst_norm" </span><span class="comment">/**< header for the dpocket output*/</span>
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<a name="l00065"></a>00065
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<a name="l00066"></a><a class="code" href="dpocket_8h.html#37abd6af8ee30c796fbb1515bb8b8254">00066</a> <span class="preprocessor">#define M_DP_OUTP_FORMAT "%s %s %6.2f %2d %6.2f %4.2f %4.2f %2d %5.2f %8.2f %10.2f %5d %4.2f %6.2f %6.2f %5.2f %4.2f %7.2f %4.2f %9.2f %7.2f %5d %5.2f %5d %6.2f %7.2f %5.2f %5.2f %5.2f %5.2f" </span><span class="comment">/**< format for the dpocket output*/</span>
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<a name="l00067"></a><a class="code" href="dpocket_8h.html#f3b98e7b7baf7f23c259c71912aa40d9">00067</a> <span class="preprocessor">#define M_DP_OUTP_VAR(fc, l, ovlp, status, dst, c4, c5, c6, c6_c, lv, d) fc, l, ovlp, status, dst, c4, c5, c6, c6_c, lv, \</span>
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<a name="l00068"></a>00068 <span class="preprocessor"> d->volume, \</span>
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<a name="l00069"></a>00069 <span class="preprocessor"> d->nb_asph, d->nas_norm,\</span>
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<a name="l00070"></a>00070 <span class="preprocessor"> d->mean_asph_ray, \</span>
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<a name="l00071"></a>00071 <span class="preprocessor"> d->masph_sacc, \</span>
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<a name="l00072"></a>00072 <span class="preprocessor"> d->apolar_asphere_prop, \</span>
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<a name="l00073"></a>00073 <span class="preprocessor"> d->prop_asapol_norm, \</span>
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<a name="l00074"></a>00074 <span class="preprocessor"> d->mean_loc_hyd_dens, \</span>
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<a name="l00075"></a>00075 <span class="preprocessor"> d->mean_loc_hyd_dens_norm, \</span>
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<a name="l00076"></a>00076 <span class="preprocessor"> d->hydrophobicity_score, \</span>
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<a name="l00077"></a>00077 <span class="preprocessor"> d->volume_score, \</span>
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<a name="l00078"></a>00078 <span class="preprocessor"> d->polarity_score, \</span>
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<a name="l00079"></a>00079 <span class="preprocessor"> d->polarity_score_norm, \</span>
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<a name="l00080"></a>00080 <span class="preprocessor"> d->charge_score, \</span>
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<a name="l00081"></a>00081 <span class="preprocessor"> d->flex, \</span>
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<a name="l00082"></a>00082 <span class="preprocessor"> d->prop_polar_atm, \</span>
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<a name="l00083"></a>00083 <span class="preprocessor"> d->as_density, \</span>
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<a name="l00084"></a>00084 <span class="preprocessor"> d->as_density_norm, \</span>
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<a name="l00085"></a>00085 <span class="preprocessor"> d->as_max_dst, \</span>
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<a name="l00086"></a>00086 <span class="preprocessor"> d->as_max_dst_norm </span><span class="comment">/**< list of descriptors to output in the dpocket output*/</span>
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<a name="l00087"></a>00087
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<a name="l00088"></a>00088 <span class="comment">/* ------------------------------PROTOTYPES-----------------------------------*/</span>
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<a name="l00089"></a>00089
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<a name="l00090"></a>00090 <span class="keywordtype">void</span> <a class="code" href="dpocket_8c.html#7b962a8ea0d00ac566609fb14336c17b">dpocket</a>(<a class="code" href="structs__dparams.html">s_dparams</a> *par) ;
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<a name="l00091"></a>00091 <span class="keywordtype">void</span> <a class="code" href="dpocket_8c.html#5413a47106630839ae6ecd90ba9bf9fd">desc_pocket</a>(<span class="keywordtype">char</span> fcomplexe[], <span class="keyword">const</span> <span class="keywordtype">char</span> ligname[], <a class="code" href="structs__dparams.html">s_dparams</a> *par,
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<a name="l00092"></a>00092 FILE *f[3]) ;
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<a name="l00093"></a>00093
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<a name="l00094"></a>00094 <a class="code" href="structs__atm.html">s_atm</a>** <a class="code" href="dpocket_8c.html#fca470f9d8d1c8e84528205c7aeed723">get_explicit_desc</a>(<a class="code" href="structs__pdb.html">s_pdb</a> *pdb_cplx_l, <a class="code" href="structs__lst__vvertice.html">s_lst_vvertice</a> *verts, <a class="code" href="structs__atm.html">s_atm</a> **lig,
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<a name="l00095"></a>00095 <span class="keywordtype">int</span> nal, <a class="code" href="structs__dparams.html">s_dparams</a> *par, <span class="keywordtype">int</span> *nai, <a class="code" href="structs__desc.html">s_desc</a> *desc) ;
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<a name="l00096"></a>00096
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<a name="l00097"></a>00097 <span class="keywordtype">void</span> <a class="code" href="dpocket_8c.html#c32aae31fed030bdb0f31f447fd2e79f">write_pocket_desc</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> fc[], <span class="keyword">const</span> <span class="keywordtype">char</span> l[], <a class="code" href="structs__desc.html">s_desc</a> *d, <span class="keywordtype">float</span> lv,
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<a name="l00098"></a>00098 <span class="keywordtype">float</span> ovlp, <span class="keywordtype">float</span> dst, <span class="keywordtype">float</span> c4, <span class="keywordtype">float</span> c5, FILE *f) ;
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<a name="l00099"></a>00099
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<a name="l00100"></a>00100 <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 Sun Jul 5 22:10:40 2009 for fpocket by
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