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<h1>asa.c</h1><a href="asa_8c.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="preprocessor">#include "../headers/asa.h"</span>
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<a name="l00002"></a>00002
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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"></span>
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<a name="l00005"></a>00005 <span class="comment">## GENERAL INFORMATION</span>
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<a name="l00006"></a>00006 <span class="comment">##</span>
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<a name="l00007"></a>00007 <span class="comment">## FILE asa.c</span>
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<a name="l00008"></a>00008 <span class="comment">## AUTHORS P. Schmidtke and V. Le Guilloux</span>
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<a name="l00009"></a>00009 <span class="comment">## LAST MODIFIED 01-04-08</span>
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<a name="l00010"></a>00010 <span class="comment">##</span>
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<a name="l00011"></a>00011 <span class="comment">## SPECIFICATIONS</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">## Top function to call fpocket routines. Get and check programm parameters,</span>
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<a name="l00014"></a>00014 <span class="comment">## call functions, write output and free memory.</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">## MODIFICATIONS HISTORY</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">## 01-04-08 (p) Added comments and creation of history</span>
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<a name="l00019"></a>00019 <span class="comment">## 01-01-08 (vp) Created (random date...)</span>
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<a name="l00020"></a>00020 <span class="comment">##</span>
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<a name="l00021"></a>00021 <span class="comment">## TODO or SUGGESTIONS</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"></span>
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<a name="l00024"></a>00024 <span class="comment">*/</span>
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<a name="l00025"></a>00025
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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"> COPYRIGHT DISCLAIMER</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"> Vincent Le Guilloux, Peter Schmidtke and Pierre Tuffery, hereby</span>
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<a name="l00030"></a>00030 <span class="comment"> disclaim all copyright interest in the program “fpocket” (which</span>
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<a name="l00031"></a>00031 <span class="comment"> performs protein cavity detection) written by Vincent Le Guilloux and Peter</span>
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<a name="l00032"></a>00032 <span class="comment"> Schmidtke.</span>
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<a name="l00033"></a>00033 <span class="comment"></span>
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<a name="l00034"></a>00034 <span class="comment"> Vincent Le Guilloux 28 November 2008</span>
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<a name="l00035"></a>00035 <span class="comment"> Peter Schmidtke 28 November 2008</span>
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<a name="l00036"></a>00036 <span class="comment"> Pierre Tuffery 28 November 2008</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"> GNU GPL</span>
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<a name="l00039"></a>00039 <span class="comment"></span>
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<a name="l00040"></a>00040 <span class="comment"> This file is part of the fpocket package.</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"> fpocket is free software: you can redistribute it and/or modify</span>
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<a name="l00043"></a>00043 <span class="comment"> it under the terms of the GNU General Public License as published by</span>
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<a name="l00044"></a>00044 <span class="comment"> the Free Software Foundation, either version 3 of the License, or</span>
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<a name="l00045"></a>00045 <span class="comment"> (at your option) any later version.</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"> fpocket is distributed in the hope that it will be useful,</span>
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<a name="l00048"></a>00048 <span class="comment"> but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
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<a name="l00049"></a>00049 <span class="comment"> MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
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<a name="l00050"></a>00050 <span class="comment"> GNU General Public License for more details.</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"> You should have received a copy of the GNU General Public License</span>
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<a name="l00053"></a>00053 <span class="comment"> along with fpocket. If not, see <http://www.gnu.org/licenses/>.</span>
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<a name="l00054"></a>00054 <span class="comment"></span>
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<a name="l00055"></a>00055 <span class="comment">**/</span>
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<a name="l00056"></a>00056
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<a name="l00057"></a>00057
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<a name="l00058"></a>00058 <span class="comment"></span>
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<a name="l00059"></a>00059 <span class="comment">/**</span>
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<a name="l00060"></a>00060 <span class="comment"> ## FUNCTION:</span>
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<a name="l00061"></a>00061 <span class="comment"> atom_not_in_list</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"> ## SPECIFICATION:</span>
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<a name="l00064"></a>00064 <span class="comment"> This function checks if the atom a is in the list of atoms "atoms"</span>
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<a name="l00065"></a>00065 <span class="comment"></span>
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<a name="l00066"></a>00066 <span class="comment"> ## PARAMETRES:</span>
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<a name="l00067"></a>00067 <span class="comment"> @ s_atm *a : The query atom,</span>
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<a name="l00068"></a>00068 <span class="comment"> @ s_atm **atoms : The set of atoms to test</span>
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<a name="l00069"></a>00069 <span class="comment"> @ int natoms : number of atoms in the set of atoms</span>
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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"> ## RETURN:</span>
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<a name="l00072"></a>00072 <span class="comment"> 1 if a is in atoms, 0 if not</span>
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<a name="l00073"></a>00073 <span class="comment"> */</span>
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<a name="l00074"></a><a class="code" href="asa_8c.html#9327e20a457f380213b134a6fe1233c7">00074</a> <span class="keywordtype">int</span> <a class="code" href="asa_8c.html#9327e20a457f380213b134a6fe1233c7">atom_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="l00075"></a>00075 <span class="keywordtype">int</span> i;
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<a name="l00076"></a>00076 <span class="keywordflow">if</span>(atoms){
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<a name="l00077"></a>00077 <span class="keywordflow">for</span>(i = 0 ; i < natoms ; i++){
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<a name="l00078"></a>00078 <span class="keywordflow">if</span>(atoms[i]==a) {
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<a name="l00079"></a>00079 <span class="keywordflow">if</span>(atoms[i]-><span class="keywordtype">id</span> != a-><a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a>) {
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<a name="l00080"></a>00080 fprintf(stdout,<span class="stringliteral">"WARNING asa.c: atom in the list but with different ID!"</span>) ;
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<a name="l00081"></a>00081 }
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<a name="l00082"></a>00082 <span class="keywordflow">return</span> 1;
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<a name="l00083"></a>00083 }
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<a name="l00084"></a>00084 }
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<a name="l00085"></a>00085 }
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<a name="l00086"></a>00086 <span class="keywordflow">return</span> 0;
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<a name="l00087"></a>00087 }
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<a name="l00088"></a>00088
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<a name="l00089"></a>00089 <span class="comment"></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"> ## FUNCTION:</span>
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<a name="l00092"></a>00092 <span class="comment"> get_surrounding_atoms_idx</span>
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<a name="l00093"></a>00093 <span class="comment"></span>
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<a name="l00094"></a>00094 <span class="comment"> ## SPECIFICATION:</span>
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<a name="l00095"></a>00095 <span class="comment"> Get atom ids around a given set of voronoi vertices</span>
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<a name="l00096"></a>00096 <span class="comment"></span>
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<a name="l00097"></a>00097 <span class="comment"> ## PARAMETRES:</span>
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<a name="l00098"></a>00098 <span class="comment"> @ s_vvertices **tvert : List of pointers to voronoi vertices,</span>
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<a name="l00099"></a>00099 <span class="comment"> @ int nvert : Number of Voronoi vertices</span>
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<a name="l00100"></a>00100 <span class="comment"> @ s_pdb *pdb : Structure of the protein</span>
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<a name="l00101"></a>00101 <span class="comment"> @ int *n_sa : Pointer to int holding the number of surrounding atoms</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"> ## RETURN:</span>
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<a name="l00104"></a>00104 <span class="comment"> int * : atom ids of surrounding atoms</span>
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<a name="l00105"></a>00105 <span class="comment"> */</span>
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<a name="l00106"></a>00106
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<a name="l00107"></a><a class="code" href="asa_8h.html#566de76ed33c4ec6a1ef4d7fefa8a861">00107</a> <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="l00108"></a>00108 <a class="code" href="structs__atm.html">s_atm</a> *a=NULL;
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<a name="l00109"></a>00109 <span class="keywordtype">int</span> *sa=NULL;
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<a name="l00110"></a>00110 <span class="keywordtype">int</span> i,z,flag=0;
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<a name="l00111"></a>00111 *n_sa=0;
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<a name="l00112"></a>00112 <span class="keywordflow">for</span>(i=0;i<pdb-><a class="code" href="structs__pdb.html#85aaf7bdb931bb303af1ca736a998b98">natoms</a>;i++){
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<a name="l00113"></a>00113 a=pdb-><a class="code" href="structs__pdb.html#4517e3a82dbf0f34e73d1865e484dbfd">latoms_p</a>[i];
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<a name="l00114"></a>00114 <span class="comment">//consider only heavy atoms for vdw incr.</span>
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<a name="l00115"></a>00115 <span class="keywordflow">if</span>(strncmp(a-><a class="code" href="structs__atm.html#c80daffa94edeadd30433f6653e08054">symbol</a>,<span class="stringliteral">"H"</span>,1)){
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<a name="l00116"></a>00116 flag=0;
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<a name="l00117"></a>00117 <span class="keywordflow">for</span>(z=0;z<nvert && !flag;z++){
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<a name="l00118"></a>00118 <span class="comment">//flag=atom_not_in_list(a,sa,*n_sa);</span>
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<a name="l00119"></a>00119 flag=<a class="code" href="utils_8c.html#c02faf0c5e3cf0b256a1ad1d37d9b8a2">in_tab</a>(sa,*n_sa,i);
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<a name="l00120"></a>00120 <span class="keywordflow">if</span>(!flag && <a class="code" href="calc_8c.html#5fbe8e59e515cf3b7af1c25a1914445c">ddist</a>(a-><a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a>,a-><a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a>,a-><a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a>,tvert[z]-><a class="code" href="structs__vvertice.html#017f9695c923d87d851231bf13967b22">x</a>,tvert[z]-><a class="code" href="structs__vvertice.html#250642d688398e4186819f63d54247bc">y</a>,tvert[z]-><a class="code" href="structs__vvertice.html#3e03d11fd3b1d0ffb623481fa1b497b6">z</a>)<(tvert[z]-><a class="code" href="structs__vvertice.html#0aadc589bd2213f3c6246e873cc69a83">ray</a>+<a class="code" href="asa_8h.html#056ee2e33f38bebc552b31d932eab912">M_PADDING</a>)*(tvert[z]-><a class="code" href="structs__vvertice.html#0aadc589bd2213f3c6246e873cc69a83">ray</a>+<a class="code" href="asa_8h.html#056ee2e33f38bebc552b31d932eab912">M_PADDING</a>)){
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<a name="l00121"></a>00121 *n_sa=*n_sa+1;
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<a name="l00122"></a>00122 <span class="keywordflow">if</span>(sa==NULL){
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<a name="l00123"></a>00123 sa=(<span class="keywordtype">int</span> *)malloc(<span class="keyword">sizeof</span>(<span class="keywordtype">int</span>));
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<a name="l00124"></a>00124 sa[*n_sa-1]=i;
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<a name="l00125"></a>00125 }
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<a name="l00126"></a>00126 <span class="keywordflow">else</span> {
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<a name="l00127"></a>00127 sa=(<span class="keywordtype">int</span> *)realloc(sa,<span class="keyword">sizeof</span>(<span class="keywordtype">int</span>)*(*n_sa));
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<a name="l00128"></a>00128 sa[*n_sa-1]=i;
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<a name="l00129"></a>00129 }
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<a name="l00130"></a>00130 }
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<a name="l00131"></a>00131 }
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<a name="l00132"></a>00132 }
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<a name="l00133"></a>00133 }
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<a name="l00134"></a>00134 <span class="keywordflow">return</span> sa;
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<a name="l00135"></a>00135 }
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<a name="l00136"></a>00136
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<a name="l00137"></a>00137 <span class="comment"></span>
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<a name="l00138"></a>00138 <span class="comment">/**</span>
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<a name="l00139"></a>00139 <span class="comment"> ## FUNCTION:</span>
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<a name="l00140"></a>00140 <span class="comment"> get_unique_atoms</span>
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<a name="l00141"></a>00141 <span class="comment"></span>
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<a name="l00142"></a>00142 <span class="comment"> ## SPECIFICATION:</span>
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<a name="l00143"></a>00143 <span class="comment"> Get a list of unique atom ids near the pocket</span>
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<a name="l00144"></a>00144 <span class="comment"></span>
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<a name="l00145"></a>00145 <span class="comment"> ## PARAMETRES:</span>
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<a name="l00146"></a>00146 <span class="comment"> @ s_vvertices **tvert : List of pointers to voronoi vertices,</span>
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<a name="l00147"></a>00147 <span class="comment"> @ int nvert : Number of Voronoi vertices</span>
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<a name="l00148"></a>00148 <span class="comment"> @ int *n_sa : Pointer to int holding the number of surrounding atoms</span>
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<a name="l00149"></a>00149 <span class="comment"> @ s_atm **atoms : List of pointers to atoms</span>
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<a name="l00150"></a>00150 <span class="comment"> @ int na : Number of atoms in atoms</span>
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<a name="l00151"></a>00151 <span class="comment"></span>
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<a name="l00152"></a>00152 <span class="comment"></span>
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<a name="l00153"></a>00153 <span class="comment"> ## RETURN:</span>
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<a name="l00154"></a>00154 <span class="comment"> int * : atom ids of unique atoms</span>
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<a name="l00155"></a>00155 <span class="comment"> */</span>
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<a name="l00156"></a>00156
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<a name="l00157"></a><a class="code" href="asa_8h.html#0ff618e129d637481f9644fd029908b0">00157</a> <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> **atoms,<span class="keywordtype">int</span> na){
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<a name="l00158"></a>00158 <a class="code" href="structs__atm.html">s_atm</a> *a=NULL;
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<a name="l00159"></a>00159 <span class="keywordtype">int</span> *ua=NULL;
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<a name="l00160"></a>00160 <span class="keywordtype">int</span> z,j;
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<a name="l00161"></a>00161 <span class="keywordtype">int</span> ca_idx;
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<a name="l00162"></a>00162 *n_ua=0;
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<a name="l00163"></a>00163 <span class="keywordtype">int</span> flag=0;
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<a name="l00164"></a>00164
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<a name="l00165"></a>00165 <a class="code" href="structs__vvertice.html">s_vvertice</a> *vcur = NULL ;
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<a name="l00166"></a>00166 <a class="code" href="structs__atm.html">s_atm</a> **neighs = NULL ;
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<a name="l00167"></a>00167 <span class="comment">/*</span>
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<a name="l00168"></a>00168 <span class="comment"> fprintf(stdout, "\nIn get unique atom\n") ;</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="keywordflow">for</span>(z=0;z<nvert;z++){
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<a name="l00171"></a>00171 vcur = tvert[z] ;
|
|
<a name="l00172"></a>00172 neighs = tvert[z]-><a class="code" href="structs__vvertice.html#d8f82150ff5b05ee09b1136a9c09cfd0">neigh</a> ;
|
|
<a name="l00173"></a>00173 <span class="keywordflow">for</span>(j=0;j<4;j++){
|
|
<a name="l00174"></a>00174 a=neighs[j];
|
|
<a name="l00175"></a>00175 flag=<a class="code" href="utils_8c.html#c02faf0c5e3cf0b256a1ad1d37d9b8a2">in_tab</a>(ua,*n_ua,a-><a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a>);
|
|
<a name="l00176"></a>00176 <span class="keywordflow">if</span>(!flag) {
|
|
<a name="l00177"></a>00177 *n_ua=*n_ua+1;
|
|
<a name="l00178"></a>00178 <span class="keywordflow">if</span>(ua==NULL) ua=(<span class="keywordtype">int</span> *)malloc(<span class="keyword">sizeof</span>(<span class="keywordtype">int</span>));
|
|
<a name="l00179"></a>00179 <span class="keywordflow">else</span> ua=(<span class="keywordtype">int</span> *)realloc(ua,<span class="keyword">sizeof</span>(<span class="keywordtype">int</span>)*(*n_ua));
|
|
<a name="l00180"></a>00180
|
|
<a name="l00181"></a>00181 <span class="keywordflow">if</span>(a-><a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a>-1 < na && a==atoms[a-><a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a>-1]) {
|
|
<a name="l00182"></a>00182 ua[*n_ua-1]=a-><a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a>-1;
|
|
<a name="l00183"></a>00183 <span class="comment">/* if(a->id >= 1631) {</span>
|
|
<a name="l00184"></a>00184 <span class="comment"> fprintf(stdout, "\nSetting bad id! %d", a->id ) ;</span>
|
|
<a name="l00185"></a>00185 <span class="comment"> }*/</span>
|
|
<a name="l00186"></a>00186 }
|
|
<a name="l00187"></a>00187 <span class="keywordflow">else</span> {
|
|
<a name="l00188"></a>00188 <span class="keywordflow">for</span>(ca_idx=0;ca_idx<na;ca_idx++){
|
|
<a name="l00189"></a>00189 <span class="keywordflow">if</span>(a==atoms[ca_idx]) {
|
|
<a name="l00190"></a>00190 ua[*n_ua-1]=ca_idx;
|
|
<a name="l00191"></a>00191
|
|
<a name="l00192"></a>00192 <span class="comment">/* if(ca_idx >= 1631) {</span>
|
|
<a name="l00193"></a>00193 <span class="comment"></span>
|
|
<a name="l00194"></a>00194 <span class="comment"> fprintf(stdout, "\nSetting bad id! %d", ca_idx ) ;</span>
|
|
<a name="l00195"></a>00195 <span class="comment"> }*/</span>
|
|
<a name="l00196"></a>00196 <span class="keywordflow">break</span>;
|
|
<a name="l00197"></a>00197 }
|
|
<a name="l00198"></a>00198 }
|
|
<a name="l00199"></a>00199 }
|
|
<a name="l00200"></a>00200 }
|
|
<a name="l00201"></a>00201 }
|
|
<a name="l00202"></a>00202 }
|
|
<a name="l00203"></a>00203
|
|
<a name="l00204"></a>00204 <span class="keywordflow">return</span> ua;
|
|
<a name="l00205"></a>00205 }
|
|
<a name="l00206"></a>00206
|
|
<a name="l00207"></a>00207
|
|
<a name="l00208"></a><a class="code" href="asa_8c.html#8ad36b2d8016490cb8864b3c7016c2a2">00208</a> <a class="code" href="structs__atm.html">s_atm</a> **<a class="code" href="asa_8c.html#8ad36b2d8016490cb8864b3c7016c2a2">get_unique_atoms_DEPRECATED</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 name="l00209"></a>00209 {
|
|
<a name="l00210"></a>00210 <a class="code" href="structs__vvertice.html">s_vvertice</a> *vcur = NULL ;
|
|
<a name="l00211"></a>00211 <a class="code" href="structs__atm.html">s_atm</a> **neighs = NULL ;
|
|
<a name="l00212"></a>00212
|
|
<a name="l00213"></a>00213 <a class="code" href="structs__atm.html">s_atm</a> *a=NULL;
|
|
<a name="l00214"></a>00214 <a class="code" href="structs__atm.html">s_atm</a> **ua=(<a class="code" href="structs__atm.html">s_atm</a> **) malloc(<span class="keyword">sizeof</span>(<a class="code" href="structs__atm.html">s_atm</a>*)*10);
|
|
<a name="l00215"></a>00215
|
|
<a name="l00216"></a>00216 <span class="keywordtype">int</span> tab_size = 10 ;
|
|
<a name="l00217"></a>00217 <span class="keywordtype">int</span> nb_ua = 0;
|
|
<a name="l00218"></a>00218 <span class="keywordtype">int</span> z = 0, j = 0;
|
|
<a name="l00219"></a>00219
|
|
<a name="l00220"></a>00220 <span class="comment">/* Loop over each vertice */</span>
|
|
<a name="l00221"></a>00221 <span class="keywordflow">for</span>(z = 0 ; z < nvert ; z++){
|
|
<a name="l00222"></a>00222 vcur = tvert[z] ;
|
|
<a name="l00223"></a>00223 neighs = tvert[z]-><a class="code" href="structs__vvertice.html#d8f82150ff5b05ee09b1136a9c09cfd0">neigh</a> ;
|
|
<a name="l00224"></a>00224
|
|
<a name="l00225"></a>00225 <span class="comment">/* Loop over each vertice neighbors */</span>
|
|
<a name="l00226"></a>00226 <span class="keywordflow">for</span>(j = 0 ; j < 4 ; j++) {
|
|
<a name="l00227"></a>00227 a = neighs[j];
|
|
<a name="l00228"></a>00228 <span class="keywordflow">if</span>(<a class="code" href="asa_8c.html#9327e20a457f380213b134a6fe1233c7">atom_in_list</a>(a, ua, nb_ua) == 0) {
|
|
<a name="l00229"></a>00229 ua[nb_ua] = a;
|
|
<a name="l00230"></a>00230
|
|
<a name="l00231"></a>00231 nb_ua = nb_ua + 1;
|
|
<a name="l00232"></a>00232 <span class="keywordflow">if</span>(nb_ua >= tab_size){
|
|
<a name="l00233"></a>00233 ua = (<a class="code" href="structs__atm.html">s_atm</a> **) realloc(ua,<span class="keyword">sizeof</span>(<a class="code" href="structs__atm.html">s_atm</a>*)*(nb_ua+10));
|
|
<a name="l00234"></a>00234 tab_size += 10 ;
|
|
<a name="l00235"></a>00235 }
|
|
<a name="l00236"></a>00236 }
|
|
<a name="l00237"></a>00237 }
|
|
<a name="l00238"></a>00238 }
|
|
<a name="l00239"></a>00239
|
|
<a name="l00240"></a>00240 *n_ua = nb_ua ;
|
|
<a name="l00241"></a>00241
|
|
<a name="l00242"></a>00242 <span class="keywordflow">return</span> ua;
|
|
<a name="l00243"></a>00243 }
|
|
<a name="l00244"></a>00244
|
|
<a name="l00245"></a>00245 <span class="comment"></span>
|
|
<a name="l00246"></a>00246 <span class="comment">/**</span>
|
|
<a name="l00247"></a>00247 <span class="comment"> ## FUNCTION:</span>
|
|
<a name="l00248"></a>00248 <span class="comment"> set_ASA</span>
|
|
<a name="l00249"></a>00249 <span class="comment"></span>
|
|
<a name="l00250"></a>00250 <span class="comment"> ## SPECIFICATION:</span>
|
|
<a name="l00251"></a>00251 <span class="comment"> The actual ASA calculation, resulst are written to the descriptor</span>
|
|
<a name="l00252"></a>00252 <span class="comment"> structure</span>
|
|
<a name="l00253"></a>00253 <span class="comment"></span>
|
|
<a name="l00254"></a>00254 <span class="comment"> ## PARAMETRES:</span>
|
|
<a name="l00255"></a>00255 <span class="comment"> @ s_desc *desc : Structure of descriptors</span>
|
|
<a name="l00256"></a>00256 <span class="comment"> @ s_pdb *pdb : Structure containing the protein</span>
|
|
<a name="l00257"></a>00257 <span class="comment"> @ s_vvertices **tvert : List of pointers to Voronoi vertices</span>
|
|
<a name="l00258"></a>00258 <span class="comment"> @ int nvert : Number of vertices</span>
|
|
<a name="l00259"></a>00259 <span class="comment"></span>
|
|
<a name="l00260"></a>00260 <span class="comment"></span>
|
|
<a name="l00261"></a>00261 <span class="comment"> ## RETURN:</span>
|
|
<a name="l00262"></a>00262 <span class="comment"> void</span>
|
|
<a name="l00263"></a>00263 <span class="comment"> */</span>
|
|
<a name="l00264"></a>00264
|
|
<a name="l00265"></a>00265
|
|
<a name="l00266"></a>00266
|
|
<a name="l00267"></a><a class="code" href="asa_8h.html#46b1e19813ef3f501d7ce77892e3bfcd">00267</a> <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)
|
|
<a name="l00268"></a>00268 {
|
|
<a name="l00269"></a>00269 desc-><a class="code" href="structs__desc.html#b427b3ce5e431f0ca3e3df5c659f2de0">surf_pol_vdw14</a>=0.0;
|
|
<a name="l00270"></a>00270 desc-><a class="code" href="structs__desc.html#7ce0d0f8a0e977c3f5ecbd1a64ec02c7">surf_apol_vdw14</a>=0.0;
|
|
<a name="l00271"></a>00271 desc-><a class="code" href="structs__desc.html#46c2b1ee640b31802839e88bb91f3aac">surf_vdw14</a>=0.0;
|
|
<a name="l00272"></a>00272 desc-><a class="code" href="structs__desc.html#8d64efb827570330fb20cac0a48507f3">surf_vdw22</a>=0.0;
|
|
<a name="l00273"></a>00273 desc-><a class="code" href="structs__desc.html#090bbaf1b3d709e7575ab400ce1848a1">surf_pol_vdw22</a>=0.0;
|
|
<a name="l00274"></a>00274 desc-><a class="code" href="structs__desc.html#30adaa999c80fb0f9c3e357730ab5c3c">surf_apol_vdw22</a>=0.0;
|
|
<a name="l00275"></a>00275 desc-><a class="code" href="structs__desc.html#15d78f3262dcfa80bfba6c1872c51f6e">n_abpa</a>=0;
|
|
<a name="l00276"></a>00276 <span class="keywordtype">int</span> *sa=NULL; <span class="comment">/*surrounding atoms container*/</span>
|
|
<a name="l00277"></a>00277 <span class="comment">/*int *ua=NULL; /*unique atoms contacting vvertices*/</span>
|
|
<a name="l00278"></a>00278 <a class="code" href="structs__atm.html">s_atm</a> ** ua = NULL ;
|
|
<a name="l00279"></a>00279
|
|
<a name="l00280"></a>00280 <span class="keywordtype">int</span> n_sa = 0;
|
|
<a name="l00281"></a>00281 <span class="keywordtype">int</span> n_ua = 0;
|
|
<a name="l00282"></a>00282 <span class="keywordtype">int</span> i;
|
|
<a name="l00283"></a>00283 sa=<a class="code" href="asa_8c.html#566de76ed33c4ec6a1ef4d7fefa8a861">get_surrounding_atoms_idx</a>(tvert,nvert,pdb, &n_sa);
|
|
<a name="l00284"></a>00284 <span class="comment">/*ua=get_unique_atoms_DEPRECATED(tvert,nvert, &n_ua,pdb->latoms_p,pdb->natoms);*/</span>
|
|
<a name="l00285"></a>00285
|
|
<a name="l00286"></a>00286 ua=<a class="code" href="asa_8c.html#8ad36b2d8016490cb8864b3c7016c2a2">get_unique_atoms_DEPRECATED</a>(tvert,nvert, &n_ua);
|
|
<a name="l00287"></a>00287 <span class="keywordtype">float</span> *abpatmp=NULL;
|
|
<a name="l00288"></a>00288 abpatmp=(<span class="keywordtype">float</span> *)<a class="code" href="memhandler_8c.html#52d7260a38c396cb2dd1dd7abcfd61cb">my_malloc</a>(<span class="keyword">sizeof</span>(<span class="keywordtype">float</span>)*n_ua);
|
|
<a name="l00289"></a>00289 <span class="comment">/*</span>
|
|
<a name="l00290"></a>00290 <span class="comment"> for(i = 0 ; i < pdb->natoms ; i++) {</span>
|
|
<a name="l00291"></a>00291 <span class="comment"> if(pdb->latoms_p[i]->id > 1631) {</span>
|
|
<a name="l00292"></a>00292 <span class="comment"> fprintf(stdout, "\nWTF at %d %d", i,pdb->latoms_p[i]->id) ;</span>
|
|
<a name="l00293"></a>00293 <span class="comment"> }</span>
|
|
<a name="l00294"></a>00294 <span class="comment"> }</span>
|
|
<a name="l00295"></a>00295 <span class="comment"> for( i = 0 ; i < n_ua ; i++) {</span>
|
|
<a name="l00296"></a>00296 <span class="comment"> if(ua[i] > 1631)</span>
|
|
<a name="l00297"></a>00297 <span class="comment"> fprintf(stdout, "Atom %d: %d\n", i, ua[i]) ;</span>
|
|
<a name="l00298"></a>00298 <span class="comment"></span>
|
|
<a name="l00299"></a>00299 <span class="comment"> }</span>
|
|
<a name="l00300"></a>00300 <span class="comment">*/</span>
|
|
<a name="l00301"></a>00301
|
|
<a name="l00302"></a>00302 <a class="code" href="structs__atm.html">s_atm</a> *a,*cura;
|
|
<a name="l00303"></a>00303 <span class="keywordtype">float</span> *curpts=NULL,tz,tx,ty,dsq,area;
|
|
<a name="l00304"></a>00304 <span class="keywordtype">int</span> j=0,iv,k,burried,nnburried,vidx,vrefburried;
|
|
<a name="l00305"></a>00305 curpts=<a class="code" href="asa_8c.html#9df45773e08f04fb69a917e6ba206169">get_points_on_sphere</a>(<a class="code" href="asa_8h.html#e29930e8c39193c231d3c460904dd2e7">M_NSPIRAL</a>);
|
|
<a name="l00306"></a>00306 <span class="keywordflow">for</span>(i=0;i<n_ua;i++){
|
|
<a name="l00307"></a>00307 abpatmp[i]=0.0;
|
|
<a name="l00308"></a>00308 <span class="comment">/*</span>
|
|
<a name="l00309"></a>00309 <span class="comment"> fprintf(stdout, "\nUA %d (%d): %d (%d)", i, pdb->natoms, ua [i], n_ua);</span>
|
|
<a name="l00310"></a>00310 <span class="comment">*/</span>
|
|
<a name="l00311"></a>00311 <span class="comment">/*</span>
|
|
<a name="l00312"></a>00312 <span class="comment"> if(ua [i] >= pdb->natoms) {</span>
|
|
<a name="l00313"></a>00313 <span class="comment"> fprintf(stdout, "\nWOOPS at %d! %d \n", i, ua[i]) ;//exit(0) ;</span>
|
|
<a name="l00314"></a>00314 <span class="comment"> }</span>
|
|
<a name="l00315"></a>00315 <span class="comment">*/</span>
|
|
<a name="l00316"></a>00316 <span class="comment">/*</span>
|
|
<a name="l00317"></a>00317 <span class="comment"> cura=pdb->latoms_p[ua[i]];</span>
|
|
<a name="l00318"></a>00318 <span class="comment">*/</span>
|
|
<a name="l00319"></a>00319 cura = ua[i] ;
|
|
<a name="l00320"></a>00320 nnburried=0;
|
|
<a name="l00321"></a>00321
|
|
<a name="l00322"></a>00322 <span class="keywordflow">for</span>(k=0;k<<a class="code" href="asa_8h.html#e29930e8c39193c231d3c460904dd2e7">M_NSPIRAL</a>;k++){
|
|
<a name="l00323"></a>00323 burried=0;
|
|
<a name="l00324"></a>00324 j=0;
|
|
<a name="l00325"></a>00325 tx=cura-><a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a>+curpts[3*k]*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">M_PROBE_SIZE</a>);
|
|
<a name="l00326"></a>00326 ty=cura-><a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a>+curpts[3*k+1]*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">M_PROBE_SIZE</a>);
|
|
<a name="l00327"></a>00327 tz=cura-><a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a>+curpts[3*k+2]*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">M_PROBE_SIZE</a>);
|
|
<a name="l00328"></a>00328 vrefburried=1;
|
|
<a name="l00329"></a>00329 <span class="keywordflow">for</span>(iv=0;iv<nvert;iv++){
|
|
<a name="l00330"></a>00330 <span class="keywordflow">for</span>(vidx=0;vidx<4;vidx++){
|
|
<a name="l00331"></a>00331 <span class="keywordflow">if</span>(cura==tvert[iv]->neigh[vidx]){
|
|
<a name="l00332"></a>00332 <span class="keywordflow">if</span>(<a class="code" href="calc_8c.html#5fbe8e59e515cf3b7af1c25a1914445c">ddist</a>(tx,ty,tz,tvert[iv]->x,tvert[iv]->y,tvert[iv]->z)<=tvert[iv]-><a class="code" href="structs__vvertice.html#0aadc589bd2213f3c6246e873cc69a83">ray</a>*tvert[iv]-><a class="code" href="structs__vvertice.html#0aadc589bd2213f3c6246e873cc69a83">ray</a>) vrefburried=0;
|
|
<a name="l00333"></a>00333 }
|
|
<a name="l00334"></a>00334 }
|
|
<a name="l00335"></a>00335 }
|
|
<a name="l00336"></a>00336 <span class="keywordflow">while</span>(!burried && j< n_sa && !vrefburried){
|
|
<a name="l00337"></a>00337 a=pdb-><a class="code" href="structs__pdb.html#4517e3a82dbf0f34e73d1865e484dbfd">latoms_p</a>[sa[j]];
|
|
<a name="l00338"></a>00338 <span class="keywordflow">if</span>(a!=cura){
|
|
<a name="l00339"></a>00339 dsq=<a class="code" href="calc_8c.html#5fbe8e59e515cf3b7af1c25a1914445c">ddist</a>(tx,ty,tz,a-><a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a>,a-><a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a>,a-><a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a>);
|
|
<a name="l00340"></a>00340 <span class="keywordflow">if</span>(dsq<(a-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">M_PROBE_SIZE</a>)*(a-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">M_PROBE_SIZE</a>)) burried=1;
|
|
<a name="l00341"></a>00341 }
|
|
<a name="l00342"></a>00342 j++;
|
|
<a name="l00343"></a>00343 }
|
|
<a name="l00344"></a>00344 <span class="keywordflow">if</span>(!burried && !vrefburried) {
|
|
<a name="l00345"></a>00345 nnburried++;
|
|
<a name="l00346"></a>00346 }
|
|
<a name="l00347"></a>00347 }
|
|
<a name="l00348"></a>00348 area=(4*<a class="code" href="asa_8h.html#598a3330b3c21701223ee0ca14316eca">PI</a>*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">M_PROBE_SIZE</a>)*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#1c4d87257acc6b058961c30286569414">M_PROBE_SIZE</a>)/(float)M_NSPIRAL)*nnburried;
|
|
<a name="l00349"></a>00349 abpatmp[i]=area;
|
|
<a name="l00350"></a>00350 <span class="keywordflow">if</span>(cura-><a class="code" href="structs__atm.html#f41b525ee3032d47baf2db10387f022c">electroneg</a><2.8) desc-><a class="code" href="structs__desc.html#7ce0d0f8a0e977c3f5ecbd1a64ec02c7">surf_apol_vdw14</a>=desc-><a class="code" href="structs__desc.html#7ce0d0f8a0e977c3f5ecbd1a64ec02c7">surf_apol_vdw14</a>+area;
|
|
<a name="l00351"></a>00351 <span class="keywordflow">else</span> desc-><a class="code" href="structs__desc.html#b427b3ce5e431f0ca3e3df5c659f2de0">surf_pol_vdw14</a>=desc-><a class="code" href="structs__desc.html#b427b3ce5e431f0ca3e3df5c659f2de0">surf_pol_vdw14</a>+area;
|
|
<a name="l00352"></a>00352 desc-><a class="code" href="structs__desc.html#46c2b1ee640b31802839e88bb91f3aac">surf_vdw14</a>=desc-><a class="code" href="structs__desc.html#46c2b1ee640b31802839e88bb91f3aac">surf_vdw14</a>+area;
|
|
<a name="l00353"></a>00353
|
|
<a name="l00354"></a>00354 }
|
|
<a name="l00355"></a>00355
|
|
<a name="l00356"></a>00356
|
|
<a name="l00357"></a>00357 <span class="comment">/*now test with vdw +2.2*/</span>
|
|
<a name="l00358"></a>00358 <span class="keywordflow">for</span>(i=0;i<n_ua;i++){
|
|
<a name="l00359"></a>00359 <span class="comment">/*</span>
|
|
<a name="l00360"></a>00360 <span class="comment"> fprintf(stdout, "\nUA %d (%d): %d (%d)", i, pdb->natoms, ua [i], n_ua);</span>
|
|
<a name="l00361"></a>00361 <span class="comment">*/</span>
|
|
<a name="l00362"></a>00362 <span class="comment">/*</span>
|
|
<a name="l00363"></a>00363 <span class="comment"> if(ua [i] >= pdb->natoms) {</span>
|
|
<a name="l00364"></a>00364 <span class="comment"> fprintf(stdout, "\nWOOPS at %d! %d \n", i, ua[i]) ;//exit(0) ;</span>
|
|
<a name="l00365"></a>00365 <span class="comment"> }</span>
|
|
<a name="l00366"></a>00366 <span class="comment">*/</span>
|
|
<a name="l00367"></a>00367 <span class="comment">/*</span>
|
|
<a name="l00368"></a>00368 <span class="comment"> cura=pdb->latoms_p[ua[i]];</span>
|
|
<a name="l00369"></a>00369 <span class="comment">*/</span>
|
|
<a name="l00370"></a>00370 cura = ua[i] ;
|
|
<a name="l00371"></a>00371 nnburried=0;
|
|
<a name="l00372"></a>00372
|
|
<a name="l00373"></a>00373 <span class="keywordflow">for</span>(k=0;k<<a class="code" href="asa_8h.html#e29930e8c39193c231d3c460904dd2e7">M_NSPIRAL</a>;k++){
|
|
<a name="l00374"></a>00374 burried=0;
|
|
<a name="l00375"></a>00375 j=0;
|
|
<a name="l00376"></a>00376 tx=cura-><a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a>+curpts[3*k]*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">M_PROBE_SIZE2</a>);
|
|
<a name="l00377"></a>00377 ty=cura-><a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a>+curpts[3*k+1]*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">M_PROBE_SIZE2</a>);
|
|
<a name="l00378"></a>00378 tz=cura-><a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a>+curpts[3*k+2]*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">M_PROBE_SIZE2</a>);
|
|
<a name="l00379"></a>00379 vrefburried=1;
|
|
<a name="l00380"></a>00380 <span class="keywordflow">for</span>(iv=0;iv<nvert;iv++){
|
|
<a name="l00381"></a>00381 <span class="keywordflow">for</span>(vidx=0;vidx<4;vidx++){
|
|
<a name="l00382"></a>00382 <span class="keywordflow">if</span>(cura==tvert[iv]->neigh[vidx]){
|
|
<a name="l00383"></a>00383 <span class="keywordflow">if</span>(<a class="code" href="calc_8c.html#5fbe8e59e515cf3b7af1c25a1914445c">ddist</a>(tx,ty,tz,tvert[iv]->x,tvert[iv]->y,tvert[iv]->z)<=tvert[iv]-><a class="code" href="structs__vvertice.html#0aadc589bd2213f3c6246e873cc69a83">ray</a>*tvert[iv]-><a class="code" href="structs__vvertice.html#0aadc589bd2213f3c6246e873cc69a83">ray</a>) vrefburried=0;
|
|
<a name="l00384"></a>00384 }
|
|
<a name="l00385"></a>00385 }
|
|
<a name="l00386"></a>00386 }
|
|
<a name="l00387"></a>00387 <span class="keywordflow">while</span>(!burried && j< n_sa && !vrefburried){
|
|
<a name="l00388"></a>00388 a=pdb-><a class="code" href="structs__pdb.html#4517e3a82dbf0f34e73d1865e484dbfd">latoms_p</a>[sa[j]];
|
|
<a name="l00389"></a>00389 <span class="keywordflow">if</span>(a!=cura){
|
|
<a name="l00390"></a>00390 dsq=<a class="code" href="calc_8c.html#5fbe8e59e515cf3b7af1c25a1914445c">ddist</a>(tx,ty,tz,a-><a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a>,a-><a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a>,a-><a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a>);
|
|
<a name="l00391"></a>00391 <span class="keywordflow">if</span>(dsq<(a-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">M_PROBE_SIZE2</a>)*(a-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">M_PROBE_SIZE2</a>)) burried=1;
|
|
<a name="l00392"></a>00392 }
|
|
<a name="l00393"></a>00393 j++;
|
|
<a name="l00394"></a>00394 }
|
|
<a name="l00395"></a>00395 <span class="keywordflow">if</span>(!burried && !vrefburried) {
|
|
<a name="l00396"></a>00396 nnburried++;
|
|
<a name="l00397"></a>00397 }
|
|
<a name="l00398"></a>00398 }
|
|
<a name="l00399"></a>00399 area=(4*<a class="code" href="asa_8h.html#598a3330b3c21701223ee0ca14316eca">PI</a>*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">M_PROBE_SIZE2</a>)*(cura-><a class="code" href="structs__atm.html#28c2d3bc2d95eb928ea6b5d37184d7f4">radius</a>+<a class="code" href="asa_8h.html#13a4860468b1e1aa44b156df0f646a5f">M_PROBE_SIZE2</a>)/(float)M_NSPIRAL)*nnburried;
|
|
<a name="l00400"></a>00400 <span class="keywordflow">if</span>(cura-><a class="code" href="structs__atm.html#f41b525ee3032d47baf2db10387f022c">electroneg</a><2.8) {
|
|
<a name="l00401"></a>00401 <span class="keywordflow">if</span>(area<=abpatmp[i] && abpatmp[i] <=10.0 && area > 0.0){
|
|
<a name="l00402"></a>00402 desc-><a class="code" href="structs__desc.html#15d78f3262dcfa80bfba6c1872c51f6e">n_abpa</a>+=1;
|
|
<a name="l00403"></a>00403 }
|
|
<a name="l00404"></a>00404 desc-><a class="code" href="structs__desc.html#30adaa999c80fb0f9c3e357730ab5c3c">surf_apol_vdw22</a>=desc-><a class="code" href="structs__desc.html#30adaa999c80fb0f9c3e357730ab5c3c">surf_apol_vdw22</a>+area;
|
|
<a name="l00405"></a>00405 }
|
|
<a name="l00406"></a>00406 <span class="keywordflow">else</span> desc-><a class="code" href="structs__desc.html#090bbaf1b3d709e7575ab400ce1848a1">surf_pol_vdw22</a>=desc-><a class="code" href="structs__desc.html#090bbaf1b3d709e7575ab400ce1848a1">surf_pol_vdw22</a>+area;
|
|
<a name="l00407"></a>00407 desc-><a class="code" href="structs__desc.html#8d64efb827570330fb20cac0a48507f3">surf_vdw22</a>=desc-><a class="code" href="structs__desc.html#8d64efb827570330fb20cac0a48507f3">surf_vdw22</a>+area;
|
|
<a name="l00408"></a>00408
|
|
<a name="l00409"></a>00409 }
|
|
<a name="l00410"></a>00410 free(curpts);
|
|
<a name="l00411"></a>00411
|
|
<a name="l00412"></a>00412
|
|
<a name="l00413"></a>00413
|
|
<a name="l00414"></a>00414 curpts=NULL;
|
|
<a name="l00415"></a>00415 <span class="comment">/* for(i=0;i<n_ua-1;i++){</span>
|
|
<a name="l00416"></a>00416 <span class="comment"> free(ua[i]);</span>
|
|
<a name="l00417"></a>00417 <span class="comment"> }*/</span>
|
|
<a name="l00418"></a>00418
|
|
<a name="l00419"></a>00419 free(ua);
|
|
<a name="l00420"></a>00420 free(sa);
|
|
<a name="l00421"></a>00421
|
|
<a name="l00422"></a>00422 sa=NULL;
|
|
<a name="l00423"></a>00423 ua=NULL;
|
|
<a name="l00424"></a>00424 }
|
|
<a name="l00425"></a>00425 <span class="comment"></span>
|
|
<a name="l00426"></a>00426 <span class="comment">/**</span>
|
|
<a name="l00427"></a>00427 <span class="comment"> ## FUNCTION:</span>
|
|
<a name="l00428"></a>00428 <span class="comment"> get_points_on_sphere</span>
|
|
<a name="l00429"></a>00429 <span class="comment"></span>
|
|
<a name="l00430"></a>00430 <span class="comment"> ## SPECIFICATION:</span>
|
|
<a name="l00431"></a>00431 <span class="comment"> This function takes an integer as argument and returns a unit sphere</span>
|
|
<a name="l00432"></a>00432 <span class="comment"> with distributed points on its surface according to the Golden Section</span>
|
|
<a name="l00433"></a>00433 <span class="comment"> Spiral Distribution</span>
|
|
<a name="l00434"></a>00434 <span class="comment"></span>
|
|
<a name="l00435"></a>00435 <span class="comment"> ## PARAMETRES:</span>
|
|
<a name="l00436"></a>00436 <span class="comment"> @ int nop : number of points to create on the unit sphere (resolution of the surface)</span>
|
|
<a name="l00437"></a>00437 <span class="comment"></span>
|
|
<a name="l00438"></a>00438 <span class="comment"> ## RETURN:</span>
|
|
<a name="l00439"></a>00439 <span class="comment"> float* : list of points on the unit sphere</span>
|
|
<a name="l00440"></a>00440 <span class="comment"></span>
|
|
<a name="l00441"></a>00441 <span class="comment">*/</span>
|
|
<a name="l00442"></a>00442
|
|
<a name="l00443"></a><a class="code" href="asa_8h.html#9df45773e08f04fb69a917e6ba206169">00443</a> <span class="keywordtype">float</span> *<a class="code" href="asa_8c.html#9df45773e08f04fb69a917e6ba206169">get_points_on_sphere</a>(<span class="keywordtype">int</span> nop) {
|
|
<a name="l00444"></a>00444 <span class="keywordtype">float</span> *pts =NULL;
|
|
<a name="l00445"></a>00445 pts=(<span class="keywordtype">float</span> *) malloc(<span class="keyword">sizeof</span> (<span class="keywordtype">float</span>) * nop * 3);
|
|
<a name="l00446"></a>00446 <span class="keywordtype">float</span> inc = <a class="code" href="asa_8h.html#598a3330b3c21701223ee0ca14316eca">PI</a> * (3.0 - sqrt(5.0));
|
|
<a name="l00447"></a>00447 <span class="keywordtype">float</span> off = 2.0 / (float) nop;
|
|
<a name="l00448"></a>00448 <span class="keywordtype">float</span> y, r, phi;
|
|
<a name="l00449"></a>00449 <span class="keywordtype">int</span> k;
|
|
<a name="l00450"></a>00450 <span class="keywordflow">for</span> (k = 0; k < nop; k++) {
|
|
<a name="l00451"></a>00451 y = ((float) k) * off - 1.0 + (off / 2.0);
|
|
<a name="l00452"></a>00452 r = sqrt(1.0 - y * y);
|
|
<a name="l00453"></a>00453 phi = k * inc;
|
|
<a name="l00454"></a>00454 pts[3 * k] = cos(phi) * r;
|
|
<a name="l00455"></a>00455 pts[3 * k + 1] = y;
|
|
<a name="l00456"></a>00456 pts[3 * k + 2] = sin(phi) * r;
|
|
<a name="l00457"></a>00457 }
|
|
<a name="l00458"></a>00458 <span class="keywordflow">return</span> pts;
|
|
<a name="l00459"></a>00459 }
|
|
<a name="l00460"></a>00460
|
|
<a name="l00461"></a>00461
|
|
</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>
|
|
</body>
|
|
</html>
|