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<h1>dpocket.c</h1><a href="dpocket_8c.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="preprocessor">#include "../headers/dpocket.h"</span>
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<a name="l00003"></a>00003
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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"></span>
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<a name="l00006"></a>00006 <span class="comment">## GENERAL INFORMATION</span>
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<a name="l00007"></a>00007 <span class="comment">##</span>
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<a name="l00008"></a>00008 <span class="comment">## FILE dpocket.c</span>
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<a name="l00009"></a>00009 <span class="comment">## AUTHORS P. Schmidtke and V. Le Guilloux</span>
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<a name="l00010"></a>00010 <span class="comment">## LAST MODIFIED 01-04-08</span>
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<a name="l00011"></a>00011 <span class="comment">##</span>
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<a name="l00012"></a>00012 <span class="comment">## SPECIFICATIONS</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">## This file contains all main routines of the dpocket program.</span>
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<a name="l00015"></a>00015 <span class="comment">## Given a set of protein-ligand PDB file, those routines will</span>
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<a name="l00016"></a>00016 <span class="comment">## calculate several descriptors on the pocket using two</span>
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<a name="l00017"></a>00017 <span class="comment">## different way to define what is the pocket:</span>
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<a name="l00018"></a>00018 <span class="comment">##</span>
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<a name="l00019"></a>00019 <span class="comment">## 1 - EXPLICIT DEFINITION:</span>
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<a name="l00020"></a>00020 <span class="comment">## The pocket will be defined explicitely using a distance</span>
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<a name="l00021"></a>00021 <span class="comment">## criteria with respect to the ligand. Two way of defining</span>
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<a name="l00022"></a>00022 <span class="comment">## the pockets are available:</span>
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<a name="l00023"></a>00023 <span class="comment">##</span>
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<a name="l00024"></a>00024 <span class="comment">## a - The pocket is defined as all atoms contacted by</span>
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<a name="l00025"></a>00025 <span class="comment">## alpha spheres situated a distance lower or equal that</span>
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<a name="l00026"></a>00026 <span class="comment">## D (defined by the user or 4.0 by default in dparams.h)</span>
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<a name="l00027"></a>00027 <span class="comment">## of each ligand's atoms. </span>
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<a name="l00028"></a>00028 <span class="comment">##</span>
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<a name="l00029"></a>00029 <span class="comment">## b - The pocket is defined as all atoms situated at</span>
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<a name="l00030"></a>00030 <span class="comment">## a distance D (defined by the user or 4.5 by default in </span>
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<a name="l00031"></a>00031 <span class="comment">## dparams.h) of each ligand's atoms.</span>
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<a name="l00032"></a>00032 <span class="comment">##</span>
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<a name="l00033"></a>00033 <span class="comment">## This way, one can define a more or less accurate zone </span>
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<a name="l00034"></a>00034 <span class="comment">## of interaction between the ligand and the protein. </span>
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<a name="l00035"></a>00035 <span class="comment">## Descriptors are then calculated using alpha spheres </span>
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<a name="l00036"></a>00036 <span class="comment">## retained and contacted atoms.</span>
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<a name="l00037"></a>00037 <span class="comment">##</span>
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<a name="l00038"></a>00038 <span class="comment">## 2 - IMPLICIT DEFINITION</span>
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<a name="l00039"></a>00039 <span class="comment">## The pocket will be defined as the one having the greater</span>
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<a name="l00040"></a>00040 <span class="comment">## atomic overlap, using the fpocket algorithm.</span>
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<a name="l00041"></a>00041 <span class="comment">##</span>
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<a name="l00042"></a>00042 <span class="comment">## Pockets described using the explicit and the implicit definition</span>
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<a name="l00043"></a>00043 <span class="comment">## will be stored in a different file. Additionnaly, pockets found by</span>
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<a name="l00044"></a>00044 <span class="comment">## fpocket and having an overlap < 50% will be stored in an additional </span>
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<a name="l00045"></a>00045 <span class="comment">## file.</span>
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<a name="l00046"></a>00046 <span class="comment">##</span>
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<a name="l00047"></a>00047 <span class="comment">## Default file name are given in dparams.h. Currently and respectively:</span>
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<a name="l00048"></a>00048 <span class="comment">## "dpout_explicitp.txt"</span>
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<a name="l00049"></a>00049 <span class="comment">## "dpout_fpocketp.txt"</span>
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<a name="l00050"></a>00050 <span class="comment">## "dpout_fpocketnp.txt"</span>
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<a name="l00051"></a>00051 <span class="comment">##</span>
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<a name="l00052"></a>00052 <span class="comment">## MODIFICATIONS HISTORY</span>
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<a name="l00053"></a>00053 <span class="comment">##</span>
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<a name="l00054"></a>00054 <span class="comment">## 06-03-09 (v) Criteria 4, 5, 6 added to dpocket output</span>
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<a name="l00055"></a>00055 <span class="comment">## 09-02-09 (v) Maximum distance between two alpha sphere added</span>
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<a name="l00056"></a>00056 <span class="comment">## 21-01-09 (v) Density descriptor added</span>
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<a name="l00057"></a>00057 <span class="comment">## 19-01-09 (v) Minor change (input file name no longer const)</span>
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<a name="l00058"></a>00058 <span class="comment">## 14-01-09 (v) Added some normalized descriptors and pockerpicker criteria</span>
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<a name="l00059"></a>00059 <span class="comment">## 01-04-08 (v) Comments UTD</span>
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<a name="l00060"></a>00060 <span class="comment">## 01-04-08 (v) Added comments and creation of history</span>
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<a name="l00061"></a>00061 <span class="comment">## 01-01-08 (vp) Created (random date...)</span>
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<a name="l00062"></a>00062 <span class="comment">## </span>
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<a name="l00063"></a>00063 <span class="comment">## TODO or SUGGESTIONS</span>
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<a name="l00064"></a>00064 <span class="comment">##</span>
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<a name="l00065"></a>00065 <span class="comment">## (v) Clean the structure of the code... It could be done in a much better way</span>
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<a name="l00066"></a>00066 <span class="comment"></span>
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<a name="l00067"></a>00067 <span class="comment">*/</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 <span class="comment">/*</span>
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<a name="l00071"></a>00071 <span class="comment"> COPYRIGHT DISCLAIMER</span>
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<a name="l00072"></a>00072 <span class="comment"></span>
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<a name="l00073"></a>00073 <span class="comment"> Vincent Le Guilloux, Peter Schmidtke and Pierre Tuffery, hereby</span>
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<a name="l00074"></a>00074 <span class="comment"> disclaim all copyright interest in the program “fpocket” (which</span>
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<a name="l00075"></a>00075 <span class="comment"> performs protein cavity detection) written by Vincent Le Guilloux and Peter</span>
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<a name="l00076"></a>00076 <span class="comment"> Schmidtke.</span>
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<a name="l00077"></a>00077 <span class="comment"></span>
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<a name="l00078"></a>00078 <span class="comment"> Vincent Le Guilloux 28 November 2008</span>
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<a name="l00079"></a>00079 <span class="comment"> Peter Schmidtke 28 November 2008</span>
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<a name="l00080"></a>00080 <span class="comment"> Pierre Tuffery 28 November 2008</span>
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<a name="l00081"></a>00081 <span class="comment"></span>
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<a name="l00082"></a>00082 <span class="comment"> GNU GPL</span>
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<a name="l00083"></a>00083 <span class="comment"></span>
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<a name="l00084"></a>00084 <span class="comment"> This file is part of the fpocket package.</span>
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<a name="l00085"></a>00085 <span class="comment"></span>
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<a name="l00086"></a>00086 <span class="comment"> fpocket is free software: you can redistribute it and/or modify</span>
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<a name="l00087"></a>00087 <span class="comment"> it under the terms of the GNU General Public License as published by</span>
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<a name="l00088"></a>00088 <span class="comment"> the Free Software Foundation, either version 3 of the License, or</span>
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<a name="l00089"></a>00089 <span class="comment"> (at your option) any later version.</span>
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<a name="l00090"></a>00090 <span class="comment"></span>
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<a name="l00091"></a>00091 <span class="comment"> fpocket is distributed in the hope that it will be useful,</span>
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<a name="l00092"></a>00092 <span class="comment"> but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
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<a name="l00093"></a>00093 <span class="comment"> MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
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<a name="l00094"></a>00094 <span class="comment"> GNU General Public License for more details.</span>
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|
<a name="l00095"></a>00095 <span class="comment"></span>
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<a name="l00096"></a>00096 <span class="comment"> You should have received a copy of the GNU General Public License</span>
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<a name="l00097"></a>00097 <span class="comment"> along with fpocket. If not, see <http://www.gnu.org/licenses/>.</span>
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<a name="l00098"></a>00098 <span class="comment"></span>
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<a name="l00099"></a>00099 <span class="comment">**/</span>
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<a name="l00100"></a>00100
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<a name="l00101"></a>00101 <span class="comment"></span>
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<a name="l00102"></a>00102 <span class="comment">/**</span>
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<a name="l00103"></a>00103 <span class="comment"> ## FUNCTION: </span>
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<a name="l00104"></a>00104 <span class="comment"> dpocket</span>
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<a name="l00105"></a>00105 <span class="comment"> </span>
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<a name="l00106"></a>00106 <span class="comment"> ## SPECIFICATION: </span>
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<a name="l00107"></a>00107 <span class="comment"> Dpocket main function. Simple loop is performed over all files.</span>
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<a name="l00108"></a>00108 <span class="comment"> </span>
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<a name="l00109"></a>00109 <span class="comment"> ## PARAMETRES:</span>
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<a name="l00110"></a>00110 <span class="comment"> @ s_dparams *par: Parameters of the programm</span>
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<a name="l00111"></a>00111 <span class="comment"> </span>
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<a name="l00112"></a>00112 <span class="comment"> ## RETURN:</span>
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<a name="l00113"></a>00113 <span class="comment"> void</span>
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<a name="l00114"></a>00114 <span class="comment"> </span>
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<a name="l00115"></a>00115 <span class="comment">*/</span>
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<a name="l00116"></a><a class="code" href="dpocket_8h.html#7b962a8ea0d00ac566609fb14336c17b">00116</a> <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="l00117"></a>00117 {
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<a name="l00118"></a>00118 <span class="keywordtype">int</span> i, j ;
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<a name="l00119"></a>00119 FILE *fout[3] ;
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<a name="l00120"></a>00120
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<a name="l00121"></a>00121 <span class="keywordflow">if</span>(par) {
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<a name="l00122"></a>00122 <span class="comment">/* Opening output file file */</span>
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<a name="l00123"></a>00123
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<a name="l00124"></a>00124 fout[0] = fopen(par-><a class="code" href="structs__dparams.html#eed722b226fde5c51dfa3e2f83d9a6d3">f_exp</a>,<span class="stringliteral">"w"</span>) ;
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<a name="l00125"></a>00125 fout[1] = fopen(par-><a class="code" href="structs__dparams.html#3f14e5f303fbf919cd6f9abab8505c68">f_fpckp</a>,<span class="stringliteral">"w"</span>) ;
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<a name="l00126"></a>00126 fout[2] = fopen(par-><a class="code" href="structs__dparams.html#b1b7fc562b81d0670f3044252a2d4c34">f_fpcknp</a>,<span class="stringliteral">"w"</span>) ;
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<a name="l00127"></a>00127
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<a name="l00128"></a>00128 <span class="keywordflow">if</span>(fout[0] && fout[1] && fout[2]) {
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<a name="l00129"></a>00129
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<a name="l00130"></a>00130 <span class="comment">/* Writing column names */</span>
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<a name="l00131"></a>00131
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<a name="l00132"></a>00132 <span class="keywordflow">for</span>( i = 0 ; i < 3 ; i++ ) {
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<a name="l00133"></a>00133 fprintf(fout[i], <a class="code" href="dpocket_8h.html#23343f9b8e0f8438a1e800f657eebc55">M_DP_OUTP_HEADER</a>) ;
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<a name="l00134"></a>00134 <span class="keywordflow">for</span>( j = 0 ; j < 20 ; j++ ) fprintf(fout[i], <span class="stringliteral">" %s"</span>, <a class="code" href="aa_8c.html#f071a7d6353978202a07fd66f2ff68d8">get_aa_name3</a>(j));
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<a name="l00135"></a>00135 fprintf(fout[i], <span class="stringliteral">"\n"</span>);
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<a name="l00136"></a>00136 }
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<a name="l00137"></a>00137
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<a name="l00138"></a>00138 <span class="comment">/* Begins dpocket */</span>
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<a name="l00139"></a>00139 <span class="keywordflow">for</span>(i = 0 ; i < par-><a class="code" href="structs__dparams.html#04c48f5eb6778c9a5022588e507043d3">nfiles</a> ; i++) {
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<a name="l00140"></a>00140 fprintf(stdout, <span class="stringliteral">"<dpocket>s %d/%d - %s:"</span>,
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<a name="l00141"></a>00141 i+1, par-><a class="code" href="structs__dparams.html#04c48f5eb6778c9a5022588e507043d3">nfiles</a>, par-><a class="code" href="structs__dparams.html#a98295f566006ae97eef0628a9c94a86">fcomplex</a>[i]) ;
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<a name="l00142"></a>00142
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<a name="l00143"></a>00143 <a class="code" href="dpocket_8c.html#5413a47106630839ae6ecd90ba9bf9fd">desc_pocket</a>(par-><a class="code" href="structs__dparams.html#a98295f566006ae97eef0628a9c94a86">fcomplex</a>[i], par-><a class="code" href="structs__dparams.html#d3fbaf401c68c3abf7ef662259e547d6">ligs</a>[i], par, fout) ;
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<a name="l00144"></a>00144 <span class="keywordflow">if</span>(i == par-><a class="code" href="structs__dparams.html#04c48f5eb6778c9a5022588e507043d3">nfiles</a> - 1) fprintf(stdout,<span class="stringliteral">"\n"</span>) ;
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<a name="l00145"></a>00145 <span class="keywordflow">else</span> fprintf(stdout,<span class="stringliteral">"\r"</span>) ;
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<a name="l00146"></a>00146
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<a name="l00147"></a>00147 fflush(stdout) ;
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<a name="l00148"></a>00148 }
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<a name="l00149"></a>00149
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<a name="l00150"></a>00150 <span class="keywordflow">for</span>( i = 0 ; i < 3 ; i++ ) fclose(fout[i]) ;
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<a name="l00151"></a>00151 }
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<a name="l00152"></a>00152 <span class="keywordflow">else</span> {
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<a name="l00153"></a>00153 <span class="keywordflow">if</span>(! fout[0]) {
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<a name="l00154"></a>00154 fprintf(stdout, <span class="stringliteral">"! Output file <%s> couldn't be opened.\n"</span>,
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<a name="l00155"></a>00155 par-><a class="code" href="structs__dparams.html#eed722b226fde5c51dfa3e2f83d9a6d3">f_exp</a>) ;
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<a name="l00156"></a>00156 }
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<a name="l00157"></a>00157 <span class="keywordflow">else</span> <span class="keywordflow">if</span> (! fout[1]) {
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<a name="l00158"></a>00158 fprintf(stdout, <span class="stringliteral">"! Output file <%s> couldn't be opened.\n"</span>,
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<a name="l00159"></a>00159 par-><a class="code" href="structs__dparams.html#3f14e5f303fbf919cd6f9abab8505c68">f_fpckp</a>) ;
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<a name="l00160"></a>00160 }
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<a name="l00161"></a>00161 <span class="keywordflow">else</span> {
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<a name="l00162"></a>00162 fprintf(stdout, <span class="stringliteral">"! Output file <%s> couldn't be opened.\n"</span>,
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<a name="l00163"></a>00163 par-><a class="code" href="structs__dparams.html#b1b7fc562b81d0670f3044252a2d4c34">f_fpcknp</a>) ;
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<a name="l00164"></a>00164 }
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<a name="l00165"></a>00165 }
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<a name="l00166"></a>00166 }
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<a name="l00167"></a>00167 }
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<a name="l00168"></a>00168 <span class="comment"></span>
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<a name="l00169"></a>00169 <span class="comment">/**</span>
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<a name="l00170"></a>00170 <span class="comment"> ## FUNCTION: </span>
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<a name="l00171"></a>00171 <span class="comment"> desc_pocket</span>
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<a name="l00172"></a>00172 <span class="comment"> </span>
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<a name="l00173"></a>00173 <span class="comment"> ## SPECIFICATION: </span>
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<a name="l00174"></a>00174 <span class="comment"> @ const char fcomplexe[] : File containing the PDB</span>
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<a name="l00175"></a>00175 <span class="comment"> @ const char ligname[] : Ligand resname identifier</span>
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<a name="l00176"></a>00176 <span class="comment"> @ s_dparams *par : Parameters</span>
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<a name="l00177"></a>00177 <span class="comment"> @ FILE *f[3] : The 3 FILE * to write output in</span>
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<a name="l00178"></a>00178 <span class="comment"> </span>
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<a name="l00179"></a>00179 <span class="comment"> ## PARAMETRES:</span>
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<a name="l00180"></a>00180 <span class="comment"> </span>
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<a name="l00181"></a>00181 <span class="comment"> ## RETURN:</span>
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<a name="l00182"></a>00182 <span class="comment"> </span>
|
|
<a name="l00183"></a>00183 <span class="comment">*/</span>
|
|
<a name="l00184"></a><a class="code" href="dpocket_8h.html#5413a47106630839ae6ecd90ba9bf9fd">00184</a> <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,
|
|
<a name="l00185"></a>00185 FILE *f[3])
|
|
<a name="l00186"></a>00186 {
|
|
<a name="l00187"></a>00187 <a class="code" href="structc__lst__pockets.html">c_lst_pockets</a> *pockets = NULL ;
|
|
<a name="l00188"></a>00188 <a class="code" href="structs__lst__vvertice.html">s_lst_vvertice</a> *verts = NULL ;
|
|
<a name="l00189"></a>00189
|
|
<a name="l00190"></a>00190 <a class="code" href="structs__atm.html">s_atm</a> **interface = NULL ;
|
|
<a name="l00191"></a>00191 <a class="code" href="structs__desc.html">s_desc</a> *edesc ;
|
|
<a name="l00192"></a>00192 <a class="code" href="structs__atm.html">s_atm</a> **lig = NULL,
|
|
<a name="l00193"></a>00193 **patoms ;
|
|
<a name="l00194"></a>00194
|
|
<a name="l00195"></a>00195 <span class="keywordtype">float</span> vol, ovlp, dst = 0.0, tmp, c4, c5 ;
|
|
<a name="l00196"></a>00196 <span class="keywordtype">int</span> nal = 0,
|
|
<a name="l00197"></a>00197 nai = 0, <span class="comment">/* Number of atoms in the interface */</span>
|
|
<a name="l00198"></a>00198 nbpa ;
|
|
<a name="l00199"></a>00199 <span class="keywordtype">int</span> j ;
|
|
<a name="l00200"></a>00200
|
|
<a name="l00201"></a>00201 <span class="comment">/*</span>
|
|
<a name="l00202"></a>00202 <span class="comment"> fprintf(stdout, "dpocket: Loading pdb... ") ; fflush(stdout) ;</span>
|
|
<a name="l00203"></a>00203 <span class="comment">*/</span>
|
|
<a name="l00204"></a>00204 <a class="code" href="structs__pdb.html">s_pdb</a> *pdb_cplx_l = <a class="code" href="rpdb_8c.html#29ed3bff6fdc59fd8bf806a35c3127d7">rpdb_open</a>(fcomplexe, ligname, <a class="code" href="rpdb_8h.html#66a6a8deb20e74fd1fd4e597b46ead20">M_KEEP_LIG</a>);
|
|
<a name="l00205"></a>00205 <a class="code" href="structs__pdb.html">s_pdb</a> *pdb_cplx_nl = <a class="code" href="rpdb_8c.html#29ed3bff6fdc59fd8bf806a35c3127d7">rpdb_open</a>(fcomplexe, ligname, <a class="code" href="rpdb_8h.html#067223f2b95bbd02c1861d7d45f393b7">M_DONT_KEEP_LIG</a>) ;
|
|
<a name="l00206"></a>00206
|
|
<a name="l00207"></a>00207 <span class="keywordflow">if</span>(! pdb_cplx_l || !pdb_cplx_nl || pdb_cplx_l-><a class="code" href="structs__pdb.html#659b83804ffc576f1307beac00c1486b">natm_lig</a> <= 0) {
|
|
<a name="l00208"></a>00208 <span class="keywordflow">if</span>(pdb_cplx_l-><a class="code" href="structs__pdb.html#659b83804ffc576f1307beac00c1486b">natm_lig</a> <= 0) {
|
|
<a name="l00209"></a>00209 fprintf(stdout, <span class="stringliteral">"ERROR - No ligand %s found in %s.\n"</span>, ligname, fcomplexe) ;
|
|
<a name="l00210"></a>00210
|
|
<a name="l00211"></a>00211 }
|
|
<a name="l00212"></a>00212 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"ERROR - PDB file %s could not be opened\n"</span>, fcomplexe) ;
|
|
<a name="l00213"></a>00213
|
|
<a name="l00214"></a>00214 return ;
|
|
<a name="l00215"></a>00215 }
|
|
<a name="l00216"></a>00216
|
|
<a name="l00217"></a>00217 <a class="code" href="rpdb_8c.html#1ec399102f369c72b06a9944616715b0">rpdb_read</a>(pdb_cplx_l, ligname, <a class="code" href="rpdb_8h.html#66a6a8deb20e74fd1fd4e597b46ead20">M_KEEP_LIG</a>) ;
|
|
<a name="l00218"></a>00218 <a class="code" href="rpdb_8c.html#1ec399102f369c72b06a9944616715b0">rpdb_read</a>(pdb_cplx_nl, ligname, <a class="code" href="rpdb_8h.html#067223f2b95bbd02c1861d7d45f393b7">M_DONT_KEEP_LIG</a>) ;
|
|
<a name="l00219"></a>00219 <span class="comment">/*</span>
|
|
<a name="l00220"></a>00220 <span class="comment"> fprintf(stdout, " OK\n") ;</span>
|
|
<a name="l00221"></a>00221 <span class="comment">*/</span>
|
|
<a name="l00222"></a>00222
|
|
<a name="l00223"></a>00223 lig = pdb_cplx_l-><a class="code" href="structs__pdb.html#fe85c6dd76ee9c740d2869ee30621ea5">latm_lig</a> ;
|
|
<a name="l00224"></a>00224 nal = pdb_cplx_l-><a class="code" href="structs__pdb.html#659b83804ffc576f1307beac00c1486b">natm_lig</a> ;
|
|
<a name="l00225"></a>00225
|
|
<a name="l00226"></a>00226 <span class="comment">/*check if there are multiple ligand mols*/</span>
|
|
<a name="l00227"></a>00227 <span class="keywordtype">int</span> n_lig_molecules=1;
|
|
<a name="l00228"></a>00228 <span class="keywordtype">char</span> chain_tmp[2];
|
|
<a name="l00229"></a>00229 <span class="keywordtype">int</span> resnumber_tmp;
|
|
<a name="l00230"></a>00230 strcpy(chain_tmp,lig[0]->chain);
|
|
<a name="l00231"></a>00231 resnumber_tmp = lig[0]-><a class="code" href="structs__atm.html#7c42c076ce151f4af210bef730b2b88f">res_id</a>;
|
|
<a name="l00232"></a>00232
|
|
<a name="l00233"></a>00233 <span class="keywordflow">for</span> (j = 1 ; j < nal ; j++) {
|
|
<a name="l00234"></a>00234 <span class="keywordflow">if</span>(strcmp(chain_tmp,lig[j]->chain) !=0 || resnumber_tmp!=lig[j]->res_id){
|
|
<a name="l00235"></a>00235 n_lig_molecules++;
|
|
<a name="l00236"></a>00236 strcpy(chain_tmp,lig[j]->chain);
|
|
<a name="l00237"></a>00237 resnumber_tmp =lig[j]-><a class="code" href="structs__atm.html#7c42c076ce151f4af210bef730b2b88f">res_id</a>;
|
|
<a name="l00238"></a>00238 }
|
|
<a name="l00239"></a>00239 }
|
|
<a name="l00240"></a>00240
|
|
<a name="l00241"></a>00241 <span class="comment">/* Getting explicit interface using the known ligand */</span>
|
|
<a name="l00242"></a>00242 <span class="comment">/*</span>
|
|
<a name="l00243"></a>00243 <span class="comment"> fprintf(stdout, "dpocket: Explicit pocket definition... \n") ; </span>
|
|
<a name="l00244"></a>00244 <span class="comment"> fflush(stdout) ;</span>
|
|
<a name="l00245"></a>00245 <span class="comment">*/</span>
|
|
<a name="l00246"></a>00246 pockets = <a class="code" href="fpocket_8c.html#23faf120fcf6ef1442496cba08d4fbd1">search_pocket</a>(pdb_cplx_nl, par-><a class="code" href="structs__dparams.html#84c3e94630fcd2402fd190aad5a0ffbf">fpar</a>,pdb_cplx_l) ;
|
|
<a name="l00247"></a>00247 <span class="keywordflow">if</span>(pockets == NULL) {
|
|
<a name="l00248"></a>00248 fprintf(stdout, <span class="stringliteral">"ERROR - No pocket found for %s\n"</span>, fcomplexe) ;
|
|
<a name="l00249"></a>00249 return ;
|
|
<a name="l00250"></a>00250 }
|
|
<a name="l00251"></a>00251 <span class="comment">//else write_out_fpocket(pockets, pdb_cplx_nl, fcomplexe);</span>
|
|
<a name="l00252"></a>00252 <span class="comment">/*</span>
|
|
<a name="l00253"></a>00253 <span class="comment"> verts = load_vvertices(pdb_cplx_nl, 3, par->fpar->asph_min_size,</span>
|
|
<a name="l00254"></a>00254 <span class="comment"> par->fpar->asph_max_size) ;</span>
|
|
<a name="l00255"></a>00255 <span class="comment">*/</span>
|
|
<a name="l00256"></a>00256
|
|
<a name="l00257"></a>00257 verts = pockets-><a class="code" href="structc__lst__pockets.html#8d86cfec23ef9aa0079cf8258b39863e">vertices</a> ;
|
|
<a name="l00258"></a>00258 edesc = <a class="code" href="descriptors_8c.html#0313250c68f4a7a8e292b674c30ae9fa">allocate_s_desc</a>() ;
|
|
<a name="l00259"></a>00259 interface = <a class="code" href="dpocket_8c.html#fca470f9d8d1c8e84528205c7aeed723">get_explicit_desc</a>(pdb_cplx_l, verts, lig, nal, par,
|
|
<a name="l00260"></a>00260 &nai, edesc) ;
|
|
<a name="l00261"></a>00261
|
|
<a name="l00262"></a>00262 <span class="comment">/* Writing output */</span>
|
|
<a name="l00263"></a>00263 vol = <a class="code" href="atom_8c.html#d0f577a82cfdb135f707700c2b84e6a5">get_mol_volume_ptr</a>(lig, nal, par-><a class="code" href="structs__dparams.html#84c3e94630fcd2402fd190aad5a0ffbf">fpar</a>-><a class="code" href="structs__fparams.html#8caeadbae2db7d24763497290e6b9220">nb_mcv_iter</a>) ;
|
|
<a name="l00264"></a>00264 <a class="code" href="dpocket_8c.html#c32aae31fed030bdb0f31f447fd2e79f">write_pocket_desc</a>(fcomplexe, ligname, edesc, vol, 100.0, 0.0, 1.0, 1.0, f[0]) ;
|
|
<a name="l00265"></a>00265
|
|
<a name="l00266"></a>00266 <a class="code" href="structnode__pocket.html">node_pocket</a> *cur = pockets-><a class="code" href="structc__lst__pockets.html#cf82eb35ce757228759a9af7675f5ad9">first</a> ;
|
|
<a name="l00267"></a>00267 <a class="code" href="structs__vvertice.html">s_vvertice</a> **pvert = NULL ;
|
|
<a name="l00268"></a>00268 <span class="keywordflow">while</span>(cur) {
|
|
<a name="l00269"></a>00269 <span class="comment">/* Get the natomic overlap */</span>
|
|
<a name="l00270"></a>00270 patoms = <a class="code" href="voronoi__lst_8c.html#1aea5e4bcd4dae927a55f7c4dafa194d">get_vert_contacted_atms</a>(cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#cf07f539404d23c1956373f8c93a4fcc">v_lst</a>, &nbpa) ;
|
|
<a name="l00271"></a>00271 ovlp = <a class="code" href="atom_8c.html#a960d66d3bd7cce701a12f56999056b4">atm_corsp</a>(interface, nai, patoms, nbpa) ;
|
|
<a name="l00272"></a>00272
|
|
<a name="l00273"></a>00273 <span class="comment">/* Get the smallest distance of the ligand to the pocket</span>
|
|
<a name="l00274"></a>00274 <span class="comment"> (PocketPicker criteria) */</span>
|
|
<a name="l00275"></a>00275 <span class="keywordflow">for</span> (j = 0 ; j < nal ; j++) {
|
|
<a name="l00276"></a>00276 tmp = <a class="code" href="calc_8c.html#615f3353fc9ccc88069adb4000b21e73">dist</a>(lig[j]->x, lig[j]->y, lig[j]->z,
|
|
<a name="l00277"></a>00277 cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#45fdf0337674ecb9e96cc7d52a08926f">bary</a>[0], cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#45fdf0337674ecb9e96cc7d52a08926f">bary</a>[1],
|
|
<a name="l00278"></a>00278 cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#45fdf0337674ecb9e96cc7d52a08926f">bary</a>[2]) ;
|
|
<a name="l00279"></a>00279 <span class="keywordflow">if</span>(j == 0) dst = tmp ;
|
|
<a name="l00280"></a>00280 <span class="keywordflow">else</span> {
|
|
<a name="l00281"></a>00281 <span class="keywordflow">if</span>(tmp < dst) dst = tmp ;
|
|
<a name="l00282"></a>00282 }
|
|
<a name="l00283"></a>00283 }
|
|
<a name="l00284"></a>00284
|
|
<a name="l00285"></a>00285 <span class="comment">/* Get the consensus criteria too */</span>
|
|
<a name="l00286"></a>00286 pvert = <a class="code" href="pocket_8c.html#86288d8af02eeeb7c4a1b18df3a82af3">get_pocket_pvertices</a>(cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>) ;
|
|
<a name="l00287"></a>00287
|
|
<a name="l00288"></a>00288 c4 = <a class="code" href="neighbor_8c.html#72eb34a8654b78fc8fe8e64b8d49b31a">count_atm_prop_vert_neigh</a>( lig, pdb_cplx_l-><a class="code" href="structs__pdb.html#659b83804ffc576f1307beac00c1486b">natm_lig</a>,
|
|
<a name="l00289"></a>00289 pvert, cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#50722d86f4f1bf5b66b092b2bcbc661f">size</a>, <a class="code" href="tpocket_8h.html#bfe7ce08e878d91f96ca004bace09338">M_CRIT4_D</a>,n_lig_molecules) ;
|
|
<a name="l00290"></a>00290 c5 = <a class="code" href="neighbor_8c.html#3740ecf8c19f6a9a230fc19553ec23ba">count_pocket_lig_vert_ovlp</a>(lig, pdb_cplx_l-><a class="code" href="structs__pdb.html#659b83804ffc576f1307beac00c1486b">natm_lig</a>,
|
|
<a name="l00291"></a>00291 pvert, cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#50722d86f4f1bf5b66b092b2bcbc661f">size</a>, <a class="code" href="tpocket_8h.html#ae4ceec65f3391993a39f87da79e798b">M_CRIT5_D</a>) ;
|
|
<a name="l00292"></a>00292
|
|
<a name="l00293"></a>00293 <span class="comment">/* */</span>
|
|
<a name="l00294"></a>00294 <span class="keywordflow">if</span>(ovlp > 40.0 || dst < 4.0) {
|
|
<a name="l00295"></a>00295 <a class="code" href="dpocket_8c.html#c32aae31fed030bdb0f31f447fd2e79f">write_pocket_desc</a>(fcomplexe, ligname, cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#aba02d3ca1a41adf62ad69884c85fed5">pdesc</a>, vol,
|
|
<a name="l00296"></a>00296 ovlp, dst, c4, c5, f[1]) ;
|
|
<a name="l00297"></a>00297 }
|
|
<a name="l00298"></a>00298 <span class="keywordflow">else</span> {
|
|
<a name="l00299"></a>00299 <a class="code" href="dpocket_8c.html#c32aae31fed030bdb0f31f447fd2e79f">write_pocket_desc</a>(fcomplexe, ligname, cur-><a class="code" href="structnode__pocket.html#8dbdbb50f893fa45bba2d8c03aff6553">pocket</a>-><a class="code" href="structs__pocket.html#aba02d3ca1a41adf62ad69884c85fed5">pdesc</a>, vol,
|
|
<a name="l00300"></a>00300 ovlp, dst, c4, c5, f[2]) ;
|
|
<a name="l00301"></a>00301 }
|
|
<a name="l00302"></a>00302 <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(patoms) ;
|
|
<a name="l00303"></a>00303 cur = cur-><a class="code" href="structnode__pocket.html#a33c910dd9e6996001374199f250267e">next</a> ;
|
|
<a name="l00304"></a>00304 }
|
|
<a name="l00305"></a>00305
|
|
<a name="l00306"></a>00306 <span class="comment">/* Free memory */</span>
|
|
<a name="l00307"></a>00307 <a class="code" href="pocket_8c.html#a9afcc69c1f7bdce1f22b0c48397b242">c_lst_pocket_free</a>(pockets) ;
|
|
<a name="l00308"></a>00308 <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(interface) ;
|
|
<a name="l00309"></a>00309 <a class="code" href="rpdb_8c.html#fda283d39ae56654675e9e858f5ffdea">free_pdb_atoms</a>(pdb_cplx_l) ;
|
|
<a name="l00310"></a>00310 <a class="code" href="rpdb_8c.html#fda283d39ae56654675e9e858f5ffdea">free_pdb_atoms</a>(pdb_cplx_nl) ;
|
|
<a name="l00311"></a>00311
|
|
<a name="l00312"></a>00312 }
|
|
<a name="l00313"></a>00313 <span class="comment"></span>
|
|
<a name="l00314"></a>00314 <span class="comment">/**</span>
|
|
<a name="l00315"></a>00315 <span class="comment"> ## FUNCTION: </span>
|
|
<a name="l00316"></a>00316 <span class="comment"> get_explicit_desc</span>
|
|
<a name="l00317"></a>00317 <span class="comment"> </span>
|
|
<a name="l00318"></a>00318 <span class="comment"> ## SPECIFICATION: </span>
|
|
<a name="l00319"></a>00319 <span class="comment"> Determine the explicit pocket (see comments at the top of the file), and</span>
|
|
<a name="l00320"></a>00320 <span class="comment"> calculate descriptors (and fill the input structure) </span>
|
|
<a name="l00321"></a>00321 <span class="comment"> </span>
|
|
<a name="l00322"></a>00322 <span class="comment"> ## PARAMETRES:</span>
|
|
<a name="l00323"></a>00323 <span class="comment"> @ s_pdb *pdb_cplx_l : The pdb structure</span>
|
|
<a name="l00324"></a>00324 <span class="comment"> @ s_lst_vvertice *verts : The vertices found</span>
|
|
<a name="l00325"></a>00325 <span class="comment"> @ s_atm **lig : Atoms of the ligand</span>
|
|
<a name="l00326"></a>00326 <span class="comment"> @ int nal : Number of atom in the ligand</span>
|
|
<a name="l00327"></a>00327 <span class="comment"> @ s_dparams *par : Parameters</span>
|
|
<a name="l00328"></a>00328 <span class="comment"> @ int *nai : OUTPUT Number of atom in the interface</span>
|
|
<a name="l00329"></a>00329 <span class="comment"> @ s_desc *desc : OUTPUT Descriptors</span>
|
|
<a name="l00330"></a>00330 <span class="comment"> </span>
|
|
<a name="l00331"></a>00331 <span class="comment"> ## RETURN:</span>
|
|
<a name="l00332"></a>00332 <span class="comment"> s_atm **: List of pointer to atoms defining the explicit pocket.</span>
|
|
<a name="l00333"></a>00333 <span class="comment"> plus nai and desc are filled.</span>
|
|
<a name="l00334"></a>00334 <span class="comment"> </span>
|
|
<a name="l00335"></a>00335 <span class="comment">*/</span>
|
|
<a name="l00336"></a><a class="code" href="dpocket_8h.html#fca470f9d8d1c8e84528205c7aeed723">00336</a> <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,
|
|
<a name="l00337"></a>00337 <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)
|
|
<a name="l00338"></a>00338 {
|
|
<a name="l00339"></a>00339 <span class="keywordtype">int</span> nvn = 0 ; <span class="comment">/* Number of vertices in the interface */</span>
|
|
<a name="l00340"></a>00340
|
|
<a name="l00341"></a>00341 <a class="code" href="structs__atm.html">s_atm</a> **interface = NULL ;
|
|
<a name="l00342"></a>00342
|
|
<a name="l00343"></a>00343 <span class="comment">/*</span>
|
|
<a name="l00344"></a>00344 <span class="comment"> fprintf(stdout, "dpocket: Determning explicit interface... ") ; </span>
|
|
<a name="l00345"></a>00345 <span class="comment"> fflush(stdout) ;</span>
|
|
<a name="l00346"></a>00346 <span class="comment">*/</span>
|
|
<a name="l00347"></a>00347
|
|
<a name="l00348"></a>00348 <span class="keywordflow">if</span>(par-><a class="code" href="structs__dparams.html#f48783ed6b360f7a3e83eb4c7ae11300">interface_method</a> == <a class="code" href="dparams_8h.html#8364a85272afb754f95f5f76832a82ac">M_INTERFACE_METHOD2</a>) {
|
|
<a name="l00349"></a>00349 <span class="comment">/* Use the distance-based method to define the interface */</span>
|
|
<a name="l00350"></a>00350 interface = <a class="code" href="neighbor_8c.html#48bd2094854cf343b3f75e93997bea04">get_mol_atm_neigh</a>( lig, nal, pdb_cplx_l-><a class="code" href="structs__pdb.html#4517e3a82dbf0f34e73d1865e484dbfd">latoms_p</a>,
|
|
<a name="l00351"></a>00351 pdb_cplx_l-><a class="code" href="structs__pdb.html#85aaf7bdb931bb303af1ca736a998b98">natoms</a>,
|
|
<a name="l00352"></a>00352 par-><a class="code" href="structs__dparams.html#09b829e05d79410ee1471242ab622cac">interface_dist_crit</a>, nai) ;
|
|
<a name="l00353"></a>00353 }
|
|
<a name="l00354"></a>00354 <span class="keywordflow">else</span> {
|
|
<a name="l00355"></a>00355 <span class="comment">/* Use the voronoi vertices-based method to define the interface */</span>
|
|
<a name="l00356"></a>00356
|
|
<a name="l00357"></a>00357 interface = <a class="code" href="neighbor_8c.html#60519bcf15270301f71419d124eb930c">get_mol_ctd_atm_neigh</a>(lig, nal, verts-><a class="code" href="structs__lst__vvertice.html#638d9ede844bca411ed99cb8e22b0e56">pvertices</a>, verts-><a class="code" href="structs__lst__vvertice.html#c6b07ac45ca65ccd944b68afd4c18bfb">nvert</a>,
|
|
<a name="l00358"></a>00358 par-><a class="code" href="structs__dparams.html#09b829e05d79410ee1471242ab622cac">interface_dist_crit</a>,
|
|
<a name="l00359"></a>00359 <a class="code" href="neighbor_8h.html#1c318ac74ea9b85f4cc72cc40b4709c8">M_INTERFACE_SEARCH</a>, nai) ;
|
|
<a name="l00360"></a>00360 }
|
|
<a name="l00361"></a>00361
|
|
<a name="l00362"></a>00362 <span class="comment">/* Get a tab of pointer for interface's vertices to send a correct argument </span>
|
|
<a name="l00363"></a>00363 <span class="comment"> * type to set_descriptors */</span>
|
|
<a name="l00364"></a>00364 <a class="code" href="structs__vvertice.html">s_vvertice</a> **tpverts = <a class="code" href="neighbor_8c.html#7bed24829e9d106de97de75a5538199a">get_mol_vert_neigh</a>(lig, nal, verts-><a class="code" href="structs__lst__vvertice.html#638d9ede844bca411ed99cb8e22b0e56">pvertices</a>, verts-><a class="code" href="structs__lst__vvertice.html#c6b07ac45ca65ccd944b68afd4c18bfb">nvert</a>,
|
|
<a name="l00365"></a>00365 par-><a class="code" href="structs__dparams.html#09b829e05d79410ee1471242ab622cac">interface_dist_crit</a>, &nvn) ;
|
|
<a name="l00366"></a>00366
|
|
<a name="l00367"></a>00367 <span class="comment">/* Ok we have the interface and the correct vertices list, now calculate </span>
|
|
<a name="l00368"></a>00368 <span class="comment"> * descriptors and write it.</span>
|
|
<a name="l00369"></a>00369 <span class="comment"> **/</span>
|
|
<a name="l00370"></a>00370 <span class="comment">/*</span>
|
|
<a name="l00371"></a>00371 <span class="comment"> fprintf(stdout, "dpocket: Calculating descriptors... ") ; fflush(stdout) ;</span>
|
|
<a name="l00372"></a>00372 <span class="comment">*/</span>
|
|
<a name="l00373"></a>00373 <a class="code" href="descriptors_8c.html#9cfae44d2e72d4c92d38a4b73538d8c4">set_descriptors</a>(interface, *nai, tpverts, nvn, desc, par-><a class="code" href="structs__dparams.html#84c3e94630fcd2402fd190aad5a0ffbf">fpar</a>-><a class="code" href="structs__fparams.html#8caeadbae2db7d24763497290e6b9220">nb_mcv_iter</a>,pdb_cplx_l,par-><a class="code" href="structs__dparams.html#84c3e94630fcd2402fd190aad5a0ffbf">fpar</a>-><a class="code" href="structs__fparams.html#771a10e1c94346d353eb6cb87b4abb18">flag_do_asa_and_volume_calculations</a>);
|
|
<a name="l00374"></a>00374 <span class="comment">/*</span>
|
|
<a name="l00375"></a>00375 <span class="comment"> fprintf(stdout, " OK\n") ;</span>
|
|
<a name="l00376"></a>00376 <span class="comment">*/</span>
|
|
<a name="l00377"></a>00377
|
|
<a name="l00378"></a>00378 <span class="comment">/* Free memory */</span>
|
|
<a name="l00379"></a>00379 <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(tpverts) ;
|
|
<a name="l00380"></a>00380
|
|
<a name="l00381"></a>00381 <span class="keywordflow">return</span> interface ;
|
|
<a name="l00382"></a>00382 }
|
|
<a name="l00383"></a>00383 <span class="comment"></span>
|
|
<a name="l00384"></a>00384 <span class="comment">/**</span>
|
|
<a name="l00385"></a>00385 <span class="comment"> ## FUNCTION: </span>
|
|
<a name="l00386"></a>00386 <span class="comment"> write_pocket_desc</span>
|
|
<a name="l00387"></a>00387 <span class="comment"> </span>
|
|
<a name="l00388"></a>00388 <span class="comment"> ## SPECIFICATION: </span>
|
|
<a name="l00389"></a>00389 <span class="comment"> Write pocket descriptors into a file.</span>
|
|
<a name="l00390"></a>00390 <span class="comment"> </span>
|
|
<a name="l00391"></a>00391 <span class="comment"> ## PARAMETRES:</span>
|
|
<a name="l00392"></a>00392 <span class="comment"> @ const char fc[] : Name of the pdb file</span>
|
|
<a name="l00393"></a>00393 <span class="comment"> @ const char l[] : Resname of the ligand</span>
|
|
<a name="l00394"></a>00394 <span class="comment"> @ s_desc *d : Stucture of descriptors</span>
|
|
<a name="l00395"></a>00395 <span class="comment"> @ float lv : Ligand volume</span>
|
|
<a name="l00396"></a>00396 <span class="comment"> @ float ovlp : Overlap</span>
|
|
<a name="l00397"></a>00397 <span class="comment"> @ FILE *f : Buffer to write in</span>
|
|
<a name="l00398"></a>00398 <span class="comment"> </span>
|
|
<a name="l00399"></a>00399 <span class="comment"> ## RETURN:</span>
|
|
<a name="l00400"></a>00400 <span class="comment"> void</span>
|
|
<a name="l00401"></a>00401 <span class="comment"> </span>
|
|
<a name="l00402"></a>00402 <span class="comment">*/</span>
|
|
<a name="l00403"></a><a class="code" href="dpocket_8h.html#c32aae31fed030bdb0f31f447fd2e79f">00403</a> <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,
|
|
<a name="l00404"></a>00404 <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)
|
|
<a name="l00405"></a>00405 {
|
|
<a name="l00406"></a>00406 <span class="keywordtype">int</span> status = 0 ;
|
|
<a name="l00407"></a>00407 <span class="keywordflow">if</span>(dst < 4.0) status = 1 ;
|
|
<a name="l00408"></a>00408
|
|
<a name="l00409"></a>00409 <span class="keywordtype">int</span> c6 = (c4 >= <a class="code" href="tpocket_8h.html#e6144aeda44c4bb02f1f9497785d2510">M_CRIT4_VAL</a> && c5 >= <a class="code" href="tpocket_8h.html#8e29f7a52f508cd17213fe9e6d7f9b03">M_CRIT5_VAL</a>) ?1:0 ;
|
|
<a name="l00410"></a>00410 <span class="keywordtype">float</span> c6_c = ((c4 - <a class="code" href="tpocket_8h.html#e6144aeda44c4bb02f1f9497785d2510">M_CRIT4_VAL</a>)/ (1-<a class="code" href="tpocket_8h.html#e6144aeda44c4bb02f1f9497785d2510">M_CRIT4_VAL</a>)) + ((c5 - <a class="code" href="tpocket_8h.html#8e29f7a52f508cd17213fe9e6d7f9b03">M_CRIT5_VAL</a>)/ (1-<a class="code" href="tpocket_8h.html#8e29f7a52f508cd17213fe9e6d7f9b03">M_CRIT5_VAL</a>)) ;
|
|
<a name="l00411"></a>00411
|
|
<a name="l00412"></a>00412 fprintf(f, <a class="code" href="dpocket_8h.html#37abd6af8ee30c796fbb1515bb8b8254">M_DP_OUTP_FORMAT</a>, <a class="code" href="dpocket_8h.html#f3b98e7b7baf7f23c259c71912aa40d9">M_DP_OUTP_VAR</a>(fc, l, ovlp, status, dst, c4, c5, c6, c6_c, lv, d)) ;
|
|
<a name="l00413"></a>00413
|
|
<a name="l00414"></a>00414 <span class="keywordtype">int</span> i ;
|
|
<a name="l00415"></a>00415 <span class="keywordflow">for</span>(i = 0 ; i < 20 ; i++) fprintf(f, <span class="stringliteral">" %3d"</span>, d-><a class="code" href="structs__desc.html#12f239c0748ce08dba80fac61722117f">aa_compo</a>[i]) ;
|
|
<a name="l00416"></a>00416
|
|
<a name="l00417"></a>00417 fprintf(f, <span class="stringliteral">"\n"</span>) ;
|
|
<a name="l00418"></a>00418 }
|
|
</pre></div></div>
|
|
<hr size="1"><address style="text-align: right;"><small>Generated on Mon Jun 7 16:44:23 2010 for fpocket by
|
|
<a href="http://www.doxygen.org/index.html">
|
|
<img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.5.6 </small></address>
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</body>
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