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pschmidtke 346dadf58a initial fpocket 3.0.4 commit
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<h1>check.c</h1><a href="check_8c.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001
<a name="l00002"></a>00002 <span class="comment">/*</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">## GENERAL INFORMATION</span>
<a name="l00005"></a>00005 <span class="comment">##</span>
<a name="l00006"></a>00006 <span class="comment">## FILE check.c</span>
<a name="l00007"></a>00007 <span class="comment">## AUTHORS P. Schmidtke and V. Le Guilloux</span>
<a name="l00008"></a>00008 <span class="comment">## LAST MODIFIED 22-01-09</span>
<a name="l00009"></a>00009 <span class="comment">##</span>
<a name="l00010"></a>00010 <span class="comment">## SPECIFICATIONS</span>
<a name="l00011"></a>00011 <span class="comment">##</span>
<a name="l00012"></a>00012 <span class="comment">## Perform basic tests for fpocket.</span>
<a name="l00013"></a>00013 <span class="comment">##</span>
<a name="l00014"></a>00014 <span class="comment">## MODIFICATIONS HISTORY</span>
<a name="l00015"></a>00015 <span class="comment">##</span>
<a name="l00016"></a>00016 <span class="comment">## 23-03-09 (v) No more test for qhull installation</span>
<a name="l00017"></a>00017 <span class="comment">## 17-03-09 (v) Additional test routines for pdb reading</span>
<a name="l00018"></a>00018 <span class="comment">## 22-01-09 (v) Created</span>
<a name="l00019"></a>00019 <span class="comment">##</span>
<a name="l00020"></a>00020 <span class="comment">## TODO or SUGGESTIONS</span>
<a name="l00021"></a>00021 <span class="comment">##</span>
<a name="l00022"></a>00022 <span class="comment"></span>
<a name="l00023"></a>00023 <span class="comment">*/</span>
<a name="l00024"></a>00024
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="comment">/*</span>
<a name="l00027"></a>00027 <span class="comment"> COPYRIGHT DISCLAIMER</span>
<a name="l00028"></a>00028 <span class="comment"></span>
<a name="l00029"></a>00029 <span class="comment"> Vincent Le Guilloux, Peter Schmidtke and Pierre Tuffery, hereby</span>
<a name="l00030"></a>00030 <span class="comment"> disclaim all copyright interest in the program “fpocket” (which</span>
<a name="l00031"></a>00031 <span class="comment"> performs protein cavity detection) written by Vincent Le Guilloux and Peter</span>
<a name="l00032"></a>00032 <span class="comment"> Schmidtke.</span>
<a name="l00033"></a>00033 <span class="comment"></span>
<a name="l00034"></a>00034 <span class="comment"> Vincent Le Guilloux 28 November 2008</span>
<a name="l00035"></a>00035 <span class="comment"> Peter Schmidtke 28 November 2008</span>
<a name="l00036"></a>00036 <span class="comment"> Pierre Tuffery 28 November 2008</span>
<a name="l00037"></a>00037 <span class="comment"></span>
<a name="l00038"></a>00038 <span class="comment"> GNU GPL</span>
<a name="l00039"></a>00039 <span class="comment"></span>
<a name="l00040"></a>00040 <span class="comment"> This file is part of the fpocket package.</span>
<a name="l00041"></a>00041 <span class="comment"></span>
<a name="l00042"></a>00042 <span class="comment"> fpocket is free software: you can redistribute it and/or modify</span>
<a name="l00043"></a>00043 <span class="comment"> it under the terms of the GNU General Public License as published by</span>
<a name="l00044"></a>00044 <span class="comment"> the Free Software Foundation, either version 3 of the License, or</span>
<a name="l00045"></a>00045 <span class="comment"> (at your option) any later version.</span>
<a name="l00046"></a>00046 <span class="comment"></span>
<a name="l00047"></a>00047 <span class="comment"> fpocket is distributed in the hope that it will be useful,</span>
<a name="l00048"></a>00048 <span class="comment"> but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00049"></a>00049 <span class="comment"> MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00050"></a>00050 <span class="comment"> GNU General Public License for more details.</span>
<a name="l00051"></a>00051 <span class="comment"></span>
<a name="l00052"></a>00052 <span class="comment"> You should have received a copy of the GNU General Public License</span>
<a name="l00053"></a>00053 <span class="comment"> along with fpocket. If not, see &lt;http://www.gnu.org/licenses/&gt;.</span>
<a name="l00054"></a>00054 <span class="comment"></span>
<a name="l00055"></a>00055 <span class="comment">*/</span>
<a name="l00056"></a>00056 <span class="comment"></span>
<a name="l00057"></a>00057 <span class="comment">/** TODO: finish documentation here.*/</span>
<a name="l00058"></a>00058 <span class="preprocessor">#include "../headers/check.h"</span>
<a name="l00059"></a>00059 <span class="comment"></span>
<a name="l00060"></a>00060 <span class="comment">/**</span>
<a name="l00061"></a>00061 <span class="comment"> ## FUNCTION:</span>
<a name="l00062"></a>00062 <span class="comment"> int main(int argc, char *argv[])</span>
<a name="l00063"></a>00063 <span class="comment"> </span>
<a name="l00064"></a>00064 <span class="comment"> ## SPECIFICATION:</span>
<a name="l00065"></a>00065 <span class="comment"> Main program for testing programm.</span>
<a name="l00066"></a>00066 <span class="comment"> </span>
<a name="l00067"></a>00067 <span class="comment">*/</span>
<a name="l00068"></a><a class="code" href="check_8c.html#840291bc02cba5474a4cb46a9b9566fe">00068</a> <span class="keywordtype">int</span> <a class="code" href="check_8c.html#840291bc02cba5474a4cb46a9b9566fe">main</a>(<span class="keywordtype">void</span>)
<a name="l00069"></a>00069 {
<a name="l00070"></a>00070 fprintf(stdout, <span class="stringliteral">"\n*** TESTING FPOCKET PACKAGE ***\n"</span>) ;
<a name="l00071"></a>00071 <span class="keywordtype">int</span> nfailure = <a class="code" href="check_8c.html#a565f671312bf41cb111b669b7ba02d7">check_fparams</a>() ;
<a name="l00072"></a>00072
<a name="l00073"></a>00073 nfailure += <a class="code" href="check_8c.html#24b7be2114c637ff2428566ce9eb3704">check_pdb_reader</a>() ;
<a name="l00074"></a>00074 nfailure += <a class="code" href="check_8c.html#ae9095597995206754ca86a749200873">check_fpocket</a> () ;
<a name="l00075"></a>00075
<a name="l00076"></a>00076 fprintf(stdout, <span class="stringliteral">"\n*** TESTING ENDS WITH %d FAILURES ***\n"</span>, nfailure) ;
<a name="l00077"></a>00077
<a name="l00078"></a>00078 <span class="keywordflow">return</span> (EXIT_SUCCESS) ;
<a name="l00079"></a>00079 }
<a name="l00080"></a>00080
<a name="l00081"></a><a class="code" href="check_8h.html#6d9efd9c9c30af428af03282fb857e2f">00081</a> <span class="keywordtype">int</span> <a class="code" href="check_8c.html#6d9efd9c9c30af428af03282fb857e2f">check_qhull</a>(<span class="keywordtype">void</span>)
<a name="l00082"></a>00082 {
<a name="l00083"></a>00083 fprintf(stdout, <span class="stringliteral">"\n--&gt; TESTING QHULL INSTALLATION &lt;--\n"</span>) ;
<a name="l00084"></a>00084 fprintf(stdout, <span class="stringliteral">" IS QVORONOI HERE ............... "</span>) ;
<a name="l00085"></a>00085 <span class="keywordtype">int</span> status = system(<span class="stringliteral">"qvoronoi &gt; /dev/null"</span>) ;
<a name="l00086"></a>00086 <span class="keywordflow">if</span> (status != 0) {
<a name="l00087"></a>00087 fprintf(stdout, <span class="stringliteral">"NO -&gt; FPOCKET CANNOT BE TESTED\n"</span>) ;
<a name="l00088"></a>00088 status = 1 ;
<a name="l00089"></a>00089 }
<a name="l00090"></a>00090 <span class="keywordflow">else</span>{
<a name="l00091"></a>00091 fprintf(stdout, <span class="stringliteral">"YES\n"</span>) ;
<a name="l00092"></a>00092 }
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="keywordflow">return</span> status ;
<a name="l00095"></a>00095 }
<a name="l00096"></a>00096 <span class="comment"></span>
<a name="l00097"></a>00097 <span class="comment">/**</span>
<a name="l00098"></a>00098 <span class="comment"> ## FUNCTION:</span>
<a name="l00099"></a>00099 <span class="comment"> int check_fpocket(void)</span>
<a name="l00100"></a>00100 <span class="comment"></span>
<a name="l00101"></a>00101 <span class="comment"> ## SPECIFICATION:</span>
<a name="l00102"></a>00102 <span class="comment"> function to check fpocket correct functionality</span>
<a name="l00103"></a>00103 <span class="comment"></span>
<a name="l00104"></a>00104 <span class="comment">*/</span>
<a name="l00105"></a><a class="code" href="check_8h.html#ae9095597995206754ca86a749200873">00105</a> <span class="keywordtype">int</span> <a class="code" href="check_8c.html#ae9095597995206754ca86a749200873">check_fpocket</a> (<span class="keywordtype">void</span>)
<a name="l00106"></a>00106 {
<a name="l00107"></a>00107 fprintf(stdout, <span class="stringliteral">"\n--&gt; TESTING FPOCKET ALGORITHM &lt;--\n"</span>) ;
<a name="l00108"></a>00108 <span class="comment">/* Setting parameters*/</span>
<a name="l00109"></a>00109 <span class="keywordtype">int</span> N = 3, i = 0, nfail = 0 ;
<a name="l00110"></a>00110 <span class="keywordtype">char</span> targs[][100] = {<span class="stringliteral">"fpocket"</span>, <span class="stringliteral">"-f"</span>, <span class="stringliteral">"sample/3LKF.pdb"</span>} ;
<a name="l00111"></a>00111
<a name="l00112"></a>00112 <span class="keywordtype">char</span> **args = <a class="code" href="memhandler_8c.html#52d7260a38c396cb2dd1dd7abcfd61cb">my_malloc</a>(N*<span class="keyword">sizeof</span>(<span class="keywordtype">char</span>*)) ;
<a name="l00113"></a>00113 <span class="keywordflow">for</span>(i = 0 ; i &lt; N ; i++) {
<a name="l00114"></a>00114 args[i] = <a class="code" href="memhandler_8c.html#52d7260a38c396cb2dd1dd7abcfd61cb">my_malloc</a>(<span class="keyword">sizeof</span>(<span class="keywordtype">char</span>)*strlen(targs[i])) ;
<a name="l00115"></a>00115 strcpy(args[i], targs[i]) ;
<a name="l00116"></a>00116 }
<a name="l00117"></a>00117
<a name="l00118"></a>00118 <span class="comment">/* Checking */</span>
<a name="l00119"></a>00119 fprintf(stdout, <span class="stringliteral">" PARSING COMMAND LINE ........... "</span>) ;
<a name="l00120"></a>00120 <a class="code" href="structs__fparams.html">s_fparams</a> *params = <a class="code" href="fparams_8c.html#c1806d3567baea11616fc5fdfca417d7">get_fpocket_args</a>(N, args) ;
<a name="l00121"></a>00121 <span class="keywordflow">if</span>(!params) {
<a name="l00122"></a>00122 fprintf(stdout, <span class="stringliteral">"FAILED \n"</span>) ;
<a name="l00123"></a>00123 <span class="keywordflow">return</span> 1 ;
<a name="l00124"></a>00124 }
<a name="l00125"></a>00125 fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00126"></a>00126
<a name="l00127"></a>00127 fprintf(stdout, <span class="stringliteral">" OPENING PDB FILE................ "</span>) ;
<a name="l00128"></a>00128 <a class="code" href="structs__pdb.html">s_pdb</a> *pdb = <a class="code" href="rpdb_8c.html#29ed3bff6fdc59fd8bf806a35c3127d7">rpdb_open</a>(params-&gt;<a class="code" href="structs__fparams.html#4e1b3892d1e42947408cdcaed497bf97">pdb_path</a>, NULL, <a class="code" href="rpdb_8h.html#067223f2b95bbd02c1861d7d45f393b7">M_DONT_KEEP_LIG</a>) ;
<a name="l00129"></a>00129 <a class="code" href="structs__pdb.html">s_pdb</a> *pdb_w_lig = <a class="code" href="rpdb_8c.html#29ed3bff6fdc59fd8bf806a35c3127d7">rpdb_open</a>(params-&gt;<a class="code" href="structs__fparams.html#4e1b3892d1e42947408cdcaed497bf97">pdb_path</a>, NULL, <a class="code" href="rpdb_8h.html#66a6a8deb20e74fd1fd4e597b46ead20">M_KEEP_LIG</a>) ;
<a name="l00130"></a>00130
<a name="l00131"></a>00131 <span class="keywordflow">if</span>(pdb) {
<a name="l00132"></a>00132 <span class="comment">/* Actual reading of pdb data and then calculation */</span>
<a name="l00133"></a>00133 fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00134"></a>00134 fprintf(stdout, <span class="stringliteral">" READING PDB FILE ............... "</span>) ;
<a name="l00135"></a>00135 <a class="code" href="rpdb_8c.html#1ec399102f369c72b06a9944616715b0">rpdb_read</a>(pdb, NULL, <a class="code" href="rpdb_8h.html#067223f2b95bbd02c1861d7d45f393b7">M_DONT_KEEP_LIG</a>) ;
<a name="l00136"></a>00136 <a class="code" href="rpdb_8c.html#1ec399102f369c72b06a9944616715b0">rpdb_read</a>(pdb_w_lig, NULL, <a class="code" href="rpdb_8h.html#66a6a8deb20e74fd1fd4e597b46ead20">M_KEEP_LIG</a>) ;
<a name="l00137"></a>00137 fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00138"></a>00138
<a name="l00139"></a>00139 fprintf(stdout, <span class="stringliteral">" RUNNING FPOCKET ................ "</span>) ;
<a name="l00140"></a>00140 <a class="code" href="structc__lst__pockets.html">c_lst_pockets</a> *pockets = <a class="code" href="fpocket_8c.html#23faf120fcf6ef1442496cba08d4fbd1">search_pocket</a>(pdb, params,pdb_w_lig);
<a name="l00141"></a>00141 <span class="keywordflow">if</span>(pockets &amp;&amp; pockets-&gt;<a class="code" href="structc__lst__pockets.html#c3a6d72365261579a557746bfc96aec3">n_pockets</a> &gt; 0) {
<a name="l00142"></a>00142 fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00143"></a>00143 fprintf(stdout, <span class="stringliteral">" WRITING FPOCKET OUTPUT ......... "</span>) ;
<a name="l00144"></a>00144 <a class="code" href="fpout_8c.html#d3ae1c465f038fad47776a4e1649e995">write_out_fpocket</a>(pockets, pdb, params-&gt;<a class="code" href="structs__fparams.html#4e1b3892d1e42947408cdcaed497bf97">pdb_path</a>);
<a name="l00145"></a>00145 fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00146"></a>00146 <a class="code" href="pocket_8c.html#a9afcc69c1f7bdce1f22b0c48397b242">c_lst_pocket_free</a>(pockets) ;
<a name="l00147"></a>00147 }
<a name="l00148"></a>00148 <span class="keywordflow">else</span> {
<a name="l00149"></a>00149 nfail++ ;
<a name="l00150"></a>00150 fprintf(stdout, <span class="stringliteral">"NO POCKET FOUND\n"</span>) ;
<a name="l00151"></a>00151 }
<a name="l00152"></a>00152 }
<a name="l00153"></a>00153 <span class="keywordflow">else</span> {
<a name="l00154"></a>00154 nfail++ ;
<a name="l00155"></a>00155 fprintf(stdout, <span class="stringliteral">"FAILED (%s) \n"</span>, params-&gt;<a class="code" href="structs__fparams.html#4e1b3892d1e42947408cdcaed497bf97">pdb_path</a>) ;
<a name="l00156"></a>00156 }
<a name="l00157"></a>00157
<a name="l00158"></a>00158 <span class="keywordflow">for</span>(i = 0 ; i &lt; N ; i++) <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(args[i]) ;
<a name="l00159"></a>00159 <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(args) ;
<a name="l00160"></a>00160 <a class="code" href="fparams_8c.html#112335ac520ae98bdcf93e0c75c3c5db">free_fparams</a>(params) ;
<a name="l00161"></a>00161
<a name="l00162"></a>00162 <span class="keywordflow">return</span> nfail ;
<a name="l00163"></a>00163 }
<a name="l00164"></a>00164 <span class="comment"></span>
<a name="l00165"></a>00165 <span class="comment">/**</span>
<a name="l00166"></a>00166 <span class="comment"> ## FUNCTION:</span>
<a name="l00167"></a>00167 <span class="comment"> int check_fparams(void)</span>
<a name="l00168"></a>00168 <span class="comment"></span>
<a name="l00169"></a>00169 <span class="comment"> ## SPECIFICATION:</span>
<a name="l00170"></a>00170 <span class="comment"> function to check fparams parsing</span>
<a name="l00171"></a>00171 <span class="comment"></span>
<a name="l00172"></a>00172 <span class="comment">*/</span>
<a name="l00173"></a><a class="code" href="check_8h.html#a565f671312bf41cb111b669b7ba02d7">00173</a> <span class="keywordtype">int</span> <a class="code" href="check_8c.html#a565f671312bf41cb111b669b7ba02d7">check_fparams</a>(<span class="keywordtype">void</span>)
<a name="l00174"></a>00174 {
<a name="l00175"></a>00175 fprintf(stdout, <span class="stringliteral">"\n--&gt; TESTING FPOCKET PARAMETERS &lt;--\n"</span>) ;
<a name="l00176"></a>00176 <span class="comment">/* Setting parameters*/</span>
<a name="l00177"></a>00177 <span class="keywordtype">int</span> N = 21 ;
<a name="l00178"></a>00178 <span class="keywordtype">int</span> i ;
<a name="l00179"></a>00179 <span class="keywordtype">char</span> targs[][100] = { <span class="stringliteral">"fpocket"</span>,
<a name="l00180"></a>00180 <span class="stringliteral">"-f"</span>, <span class="stringliteral">"sample/3LKF.pdb"</span>,
<a name="l00181"></a>00181 <span class="stringliteral">"-m"</span>, <span class="stringliteral">"3.1"</span>,
<a name="l00182"></a>00182 <span class="stringliteral">"-M"</span>, <span class="stringliteral">"6.1"</span>,
<a name="l00183"></a>00183 <span class="stringliteral">"-A"</span>, <span class="stringliteral">"2"</span>,
<a name="l00184"></a>00184 <span class="stringliteral">"-D"</span>, <span class="stringliteral">"1.5"</span>,
<a name="l00185"></a>00185 <span class="stringliteral">"-s"</span>, <span class="stringliteral">"4.0"</span>,
<a name="l00186"></a>00186 <span class="stringliteral">"-n"</span>, <span class="stringliteral">"5"</span>,
<a name="l00187"></a>00187 <span class="stringliteral">"-i"</span>, <span class="stringliteral">"1000"</span>,
<a name="l00188"></a>00188 <span class="stringliteral">"-r"</span>, <span class="stringliteral">"10.0"</span>,
<a name="l00189"></a>00189 <span class="stringliteral">"-p"</span>, <span class="stringliteral">"0.0001"</span>} ;
<a name="l00190"></a>00190
<a name="l00191"></a>00191 <span class="keywordtype">char</span> **args = <a class="code" href="memhandler_8c.html#52d7260a38c396cb2dd1dd7abcfd61cb">my_malloc</a>(N*<span class="keyword">sizeof</span>(<span class="keywordtype">char</span>*)) ;
<a name="l00192"></a>00192 <span class="keywordflow">for</span>(i = 0 ; i &lt; N ; i++) {
<a name="l00193"></a>00193 args[i] = <a class="code" href="memhandler_8c.html#52d7260a38c396cb2dd1dd7abcfd61cb">my_malloc</a>(<span class="keyword">sizeof</span>(<span class="keywordtype">char</span>)*strlen(targs[i])) ;
<a name="l00194"></a>00194 strcpy(args[i], targs[i]) ;
<a name="l00195"></a>00195 }
<a name="l00196"></a>00196 <span class="comment">/* Checking */</span>
<a name="l00197"></a>00197
<a name="l00198"></a>00198 fprintf(stdout, <span class="stringliteral">" PARSING COMMAND LINE ........... "</span>) ;
<a name="l00199"></a>00199 <a class="code" href="structs__fparams.html">s_fparams</a> *params = <a class="code" href="fparams_8c.html#c1806d3567baea11616fc5fdfca417d7">get_fpocket_args</a>(N, (<span class="keywordtype">char</span>**)args) ;
<a name="l00200"></a>00200 <span class="keywordflow">if</span>(!params) {
<a name="l00201"></a>00201 fprintf(stdout, <span class="stringliteral">"FAILED \n"</span>) ;
<a name="l00202"></a>00202 <span class="keywordflow">return</span> 1 ;
<a name="l00203"></a>00203 }
<a name="l00204"></a>00204 fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00205"></a>00205
<a name="l00206"></a>00206 <span class="keywordtype">int</span> nfails = 0 ;
<a name="l00207"></a>00207 <span class="keywordflow">if</span>(strcmp(args[2], params-&gt;<a class="code" href="structs__fparams.html#4e1b3892d1e42947408cdcaed497bf97">pdb_path</a>) == 0)
<a name="l00208"></a>00208 fprintf(stdout, <span class="stringliteral">" TEST FPARAM f .................. OK \n"</span>) ;
<a name="l00209"></a>00209 <span class="keywordflow">else</span> {
<a name="l00210"></a>00210 nfails ++ ;
<a name="l00211"></a>00211 fprintf(stdout, <span class="stringliteral">" TEST FPARAM f .................. FAILED \n"</span>) ;
<a name="l00212"></a>00212 }
<a name="l00213"></a>00213
<a name="l00214"></a>00214 <span class="keywordflow">if</span>( params-&gt;<a class="code" href="structs__fparams.html#545b7bea97958089689608fff6b8910d">asph_min_size</a> &lt;= atof(args[4])+0.001
<a name="l00215"></a>00215 &amp;&amp; params-&gt;<a class="code" href="structs__fparams.html#545b7bea97958089689608fff6b8910d">asph_min_size</a> &gt;= atof(args[4])-0.001)
<a name="l00216"></a>00216 fprintf(stdout, <span class="stringliteral">" TEST FPARAM m .................. OK \n"</span>) ;
<a name="l00217"></a>00217 <span class="keywordflow">else</span>{
<a name="l00218"></a>00218 nfails ++ ;
<a name="l00219"></a>00219 fprintf(stdout, <span class="stringliteral">" TEST FPARAM m .................. FAILED \n"</span>) ;
<a name="l00220"></a>00220 }
<a name="l00221"></a>00221
<a name="l00222"></a>00222 <span class="keywordflow">if</span>( params-&gt;<a class="code" href="structs__fparams.html#7439af209766e39dad7e39f4c6e19711">asph_max_size</a> &lt;= atof(args[6])+0.001
<a name="l00223"></a>00223 &amp;&amp; params-&gt;<a class="code" href="structs__fparams.html#7439af209766e39dad7e39f4c6e19711">asph_max_size</a> &gt;= atof(args[6])-0.001)
<a name="l00224"></a>00224 fprintf(stdout, <span class="stringliteral">" TEST FPARAM M .................. OK \n"</span>) ;
<a name="l00225"></a>00225 <span class="keywordflow">else</span>{
<a name="l00226"></a>00226 nfails ++ ;
<a name="l00227"></a>00227 fprintf(stdout, <span class="stringliteral">" TEST FPARAM M .................. FAILED \n"</span>) ;
<a name="l00228"></a>00228 }
<a name="l00229"></a>00229
<a name="l00230"></a>00230 <span class="keywordflow">if</span>(atoi(args[8]) == params-&gt;<a class="code" href="structs__fparams.html#b0875eddf8815f766657713b3f4ba0b0">min_apol_neigh</a>)
<a name="l00231"></a>00231 fprintf(stdout, <span class="stringliteral">" TEST FPARAM A .................. OK \n"</span>) ;
<a name="l00232"></a>00232 <span class="keywordflow">else</span>{
<a name="l00233"></a>00233 nfails ++ ;
<a name="l00234"></a>00234 fprintf(stdout, <span class="stringliteral">" TEST FPARAM A .................. FAILED \n"</span>) ;
<a name="l00235"></a>00235 }
<a name="l00236"></a>00236
<a name="l00237"></a>00237 <span class="keywordflow">if</span>( atof(args[10]) &lt;= params-&gt;<a class="code" href="structs__fparams.html#cd506e600d2b5077f7925847be38c854">clust_max_dist</a> + 0.001 &amp;&amp;
<a name="l00238"></a>00238 atof(args[10]) &gt;= params-&gt;<a class="code" href="structs__fparams.html#cd506e600d2b5077f7925847be38c854">clust_max_dist</a> - 0.001)
<a name="l00239"></a>00239 fprintf(stdout, <span class="stringliteral">" TEST FPARAM D .................. OK \n"</span>) ;
<a name="l00240"></a>00240 <span class="keywordflow">else</span>{
<a name="l00241"></a>00241 nfails ++ ;
<a name="l00242"></a>00242 fprintf(stdout, <span class="stringliteral">" TEST FPARAM D .................. FAILED \n"</span>) ;
<a name="l00243"></a>00243 }
<a name="l00244"></a>00244
<a name="l00245"></a>00245 <span class="keywordflow">if</span>( atof(args[12]) &lt;= params-&gt;<a class="code" href="structs__fparams.html#71691bbfb98d90e12ca8cb3c79e2688c">sl_clust_max_dist</a> + 0.001 &amp;&amp;
<a name="l00246"></a>00246 atof(args[12]) &gt;= params-&gt;<a class="code" href="structs__fparams.html#71691bbfb98d90e12ca8cb3c79e2688c">sl_clust_max_dist</a> - 0.001)
<a name="l00247"></a>00247 fprintf(stdout, <span class="stringliteral">" TEST FPARAM S .................. OK \n"</span>) ;
<a name="l00248"></a>00248 <span class="keywordflow">else</span>{
<a name="l00249"></a>00249 nfails ++ ;
<a name="l00250"></a>00250 fprintf(stdout, <span class="stringliteral">" TEST FPARAM S .................. FAILED \n"</span>) ;
<a name="l00251"></a>00251 }
<a name="l00252"></a>00252
<a name="l00253"></a>00253 <span class="keywordflow">if</span>(atoi(args[14]) == params-&gt;<a class="code" href="structs__fparams.html#b23279857aaf7861b452cd2bf463f624">sl_clust_min_nneigh</a>)
<a name="l00254"></a>00254 fprintf(stdout, <span class="stringliteral">" TEST FPARAM n .................. OK \n"</span>) ;
<a name="l00255"></a>00255 <span class="keywordflow">else</span>{
<a name="l00256"></a>00256 nfails ++ ;
<a name="l00257"></a>00257 fprintf(stdout, <span class="stringliteral">" TEST FPARAM n .................. FAILED \n"</span>) ;
<a name="l00258"></a>00258 }
<a name="l00259"></a>00259
<a name="l00260"></a>00260 <span class="keywordflow">if</span>(atoi(args[16]) == params-&gt;<a class="code" href="structs__fparams.html#2ccafe788e970f4e00bdae591d834865">min_pock_nb_asph</a>)
<a name="l00261"></a>00261 fprintf(stdout, <span class="stringliteral">" TEST FPARAM i .................. OK \n"</span>) ;
<a name="l00262"></a>00262 <span class="keywordflow">else</span>{
<a name="l00263"></a>00263 nfails ++ ;
<a name="l00264"></a>00264 fprintf(stdout, <span class="stringliteral">" TEST FPARAM i .................. FAILED \n"</span>) ;
<a name="l00265"></a>00265 }
<a name="l00266"></a>00266
<a name="l00267"></a>00267 <span class="keywordflow">if</span>( atof(args[18]) &lt;= params-&gt;<a class="code" href="structs__fparams.html#8ba147c559344c3f0406c1e7a86b98d1">refine_clust_dist</a> + 0.001 &amp;&amp;
<a name="l00268"></a>00268 atof(args[18]) &gt;= params-&gt;<a class="code" href="structs__fparams.html#8ba147c559344c3f0406c1e7a86b98d1">refine_clust_dist</a> - 0.001)
<a name="l00269"></a>00269 fprintf(stdout, <span class="stringliteral">" TEST FPARAM r .................. OK \n"</span>) ;
<a name="l00270"></a>00270 <span class="keywordflow">else</span>{
<a name="l00271"></a>00271 nfails ++ ;
<a name="l00272"></a>00272 fprintf(stdout, <span class="stringliteral">" TEST FPARAM r .................. FAILED \n"</span>) ;
<a name="l00273"></a>00273 }
<a name="l00274"></a>00274
<a name="l00275"></a>00275 <span class="keywordflow">if</span>( atof(args[20]) &lt;= params-&gt;<a class="code" href="structs__fparams.html#50d6211ea1f5d9b90c10f866c82e54b8">refine_min_apolar_asphere_prop</a> + 0.001 &amp;&amp;
<a name="l00276"></a>00276 atof(args[20]) &gt;= params-&gt;<a class="code" href="structs__fparams.html#50d6211ea1f5d9b90c10f866c82e54b8">refine_min_apolar_asphere_prop</a> - 0.001)
<a name="l00277"></a>00277 fprintf(stdout, <span class="stringliteral">" TEST FPARAM p .................. OK \n"</span>) ;
<a name="l00278"></a>00278 <span class="keywordflow">else</span>{
<a name="l00279"></a>00279 nfails ++ ;
<a name="l00280"></a>00280 fprintf(stdout, <span class="stringliteral">" TEST FPARAM p .................. FAILED \n"</span>) ;
<a name="l00281"></a>00281 }
<a name="l00282"></a>00282
<a name="l00283"></a>00283 <span class="keywordflow">for</span>(i = 0 ; i &lt; N ; i++) <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(args[i]) ;
<a name="l00284"></a>00284 <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(args) ;
<a name="l00285"></a>00285
<a name="l00286"></a>00286 <span class="keywordflow">return</span> nfails ;
<a name="l00287"></a>00287 }
<a name="l00288"></a>00288 <span class="comment"></span>
<a name="l00289"></a>00289 <span class="comment">/**</span>
<a name="l00290"></a>00290 <span class="comment"> ## FUNCTION:</span>
<a name="l00291"></a>00291 <span class="comment"> int check_pdb_reader(void)</span>
<a name="l00292"></a>00292 <span class="comment"></span>
<a name="l00293"></a>00293 <span class="comment"> ## SPECIFICATION:</span>
<a name="l00294"></a>00294 <span class="comment"> function to check pdb parser</span>
<a name="l00295"></a>00295 <span class="comment"></span>
<a name="l00296"></a>00296 <span class="comment">*/</span>
<a name="l00297"></a><a class="code" href="check_8h.html#24b7be2114c637ff2428566ce9eb3704">00297</a> <span class="keywordtype">int</span> <a class="code" href="check_8c.html#24b7be2114c637ff2428566ce9eb3704">check_pdb_reader</a>(<span class="keywordtype">void</span>)
<a name="l00298"></a>00298 {
<a name="l00299"></a>00299 <span class="keywordtype">int</span> nfails = 0 ;
<a name="l00300"></a>00300
<a name="l00301"></a>00301 fprintf(stdout, <span class="stringliteral">"\n--&gt; TESTING PDB READER &lt;--\n"</span>) ;
<a name="l00302"></a>00302
<a name="l00303"></a>00303 <span class="comment">/* Test some routines used by the reader */</span>
<a name="l00304"></a>00304 nfails += <a class="code" href="check_8c.html#0b3f6a39aabe2c77e18e6e8e7734c062">check_is_valid_element</a>() ;
<a name="l00305"></a>00305
<a name="l00306"></a>00306 <span class="comment">/* Test several single record cases: */</span>
<a name="l00307"></a>00307 <span class="comment">/*</span>
<a name="l00308"></a>00308 <span class="comment"> "ATOM 1 N BALA A 1 11.104 6.134 -6.504 1.00 0.00 N ",</span>
<a name="l00309"></a>00309 <span class="comment"> "ATOM 2 CA ALA A 1 11.639 6.071 -5.147 1.00 0.00 C-1",</span>
<a name="l00310"></a>00310 <span class="comment"> "ATOM 293 1HG GLU A 18 -14.861 -4.847 0.361 1.00 0.00 H ",</span>
<a name="l00311"></a>00311 <span class="comment"> "HETATM 3835 FE HEM A 1 17.140 3.115 15.066 1.00 14.14 FE ",</span>
<a name="l00312"></a>00312 <span class="comment"> "HETATM 8238 S SO4 A2001 10.885 -15.746 -14.404 1.00 47.47 S ",</span>
<a name="l00313"></a>00313 <span class="comment"> "HETATM 8239 O1 SO4 A2001 11.191 -14.833 -15.531 1.00 50.12 O "</span>
<a name="l00314"></a>00314 <span class="comment">*/</span>
<a name="l00315"></a>00315
<a name="l00316"></a>00316 <span class="comment">/*</span>
<a name="l00317"></a>00317 <span class="comment"> * FIRST TEST</span>
<a name="l00318"></a>00318 <span class="comment"> */</span>
<a name="l00319"></a>00319
<a name="l00320"></a>00320 <span class="keywordtype">char</span> test_case1[] = <span class="stringliteral">"ATOM 1 N BALA A 1 11.104 6.134 -6.504 1.00 0.00 N "</span> ;
<a name="l00321"></a>00321 <a class="code" href="check_8c.html#a2d23e3c3717244637d098e4a4119543">test_pdb_line</a>( test_case1, <span class="stringliteral">"ATOM"</span>, 1, <span class="stringliteral">"N"</span>, <span class="charliteral">'B'</span>, <span class="charliteral">'A'</span>, 1, <span class="charliteral">' '</span>,
<a name="l00322"></a>00322 11.104, 6.134, -6.504, 1.0, 0.0, <span class="stringliteral">"N"</span>, 0, 1) ;
<a name="l00323"></a>00323
<a name="l00324"></a>00324 <span class="keywordtype">char</span> test_case2[] = <span class="stringliteral">"ATOM 2 CA ALA A 1 11.639 6.071 -5.147 1.00 0.00 C-1"</span> ;
<a name="l00325"></a>00325 <a class="code" href="check_8c.html#a2d23e3c3717244637d098e4a4119543">test_pdb_line</a>( test_case2, <span class="stringliteral">"ATOM"</span>, 2, <span class="stringliteral">"CA"</span>, <span class="charliteral">' '</span>, <span class="charliteral">'A'</span>, 1, <span class="charliteral">' '</span>,
<a name="l00326"></a>00326 11.639, 6.071, -5.147, 1.0, 0.0, <span class="stringliteral">"C"</span>, -1, 2) ;
<a name="l00327"></a>00327
<a name="l00328"></a>00328 <span class="keywordflow">return</span> nfails ;
<a name="l00329"></a>00329
<a name="l00330"></a>00330 }
<a name="l00331"></a>00331 <span class="comment"></span>
<a name="l00332"></a>00332 <span class="comment">/**</span>
<a name="l00333"></a>00333 <span class="comment"> ## FUNCTION:</span>
<a name="l00334"></a>00334 <span class="comment"> int test_pdb_line(void)</span>
<a name="l00335"></a>00335 <span class="comment"></span>
<a name="l00336"></a>00336 <span class="comment"> ## SPECIFICATION:</span>
<a name="l00337"></a>00337 <span class="comment"> test pdb line parsing</span>
<a name="l00338"></a>00338 <span class="comment"></span>
<a name="l00339"></a>00339 <span class="comment">*/</span>
<a name="l00340"></a><a class="code" href="check_8h.html#a2d23e3c3717244637d098e4a4119543">00340</a> <span class="keywordtype">void</span> <a class="code" href="check_8c.html#a2d23e3c3717244637d098e4a4119543">test_pdb_line</a>( <span class="keywordtype">char</span> test_case[], <span class="keyword">const</span> <span class="keywordtype">char</span> entry[], <span class="keywordtype">int</span> <span class="keywordtype">id</span>, <span class="keyword">const</span> <span class="keywordtype">char</span> name[],
<a name="l00341"></a>00341 <span class="keywordtype">char</span> aloc, <span class="keywordtype">char</span> chain, <span class="keywordtype">int</span> resid, <span class="keywordtype">char</span> insert,
<a name="l00342"></a>00342 <span class="keywordtype">float</span> x, <span class="keywordtype">float</span> y, <span class="keywordtype">float</span> z, <span class="keywordtype">float</span> occ, <span class="keywordtype">float</span> bfactor,
<a name="l00343"></a>00343 <span class="keyword">const</span> <span class="keywordtype">char</span> symbol[], <span class="keywordtype">int</span> charge, <span class="keywordtype">int</span> N)
<a name="l00344"></a>00344 {
<a name="l00345"></a>00345 <span class="comment">/*</span>
<a name="l00346"></a>00346 <span class="comment"> * FIRST TEST</span>
<a name="l00347"></a>00347 <span class="comment"> */</span>
<a name="l00348"></a>00348 <a class="code" href="structs__atm.html">s_atm</a> *atom = <a class="code" href="memhandler_8c.html#e1a54755aeeb11b927875d686a5248c7">my_calloc</a>(1, <span class="keyword">sizeof</span>(<a class="code" href="structs__atm.html">s_atm</a>)) ;
<a name="l00349"></a>00349 <a class="code" href="check_8c.html#35b59a4e402232ce07e4949ff2e8d35d">load_pdb_line</a>(atom, test_case) ;
<a name="l00350"></a>00350
<a name="l00351"></a>00351 fprintf(stdout, <span class="stringliteral">"\n TEST PDB READER (%d) ............ \n"</span>, N) ;
<a name="l00352"></a>00352
<a name="l00353"></a>00353 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (ENTRY) ..... "</span>) ;
<a name="l00354"></a>00354 <span class="keywordflow">if</span>( strcmp(atom-&gt;<a class="code" href="structs__atm.html#98466fdfcb021884beb229b1dca361ae">type</a>, entry) == 0) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00355"></a>00355 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%s VS %s)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#98466fdfcb021884beb229b1dca361ae">type</a>, entry) ;
<a name="l00356"></a>00356
<a name="l00357"></a>00357
<a name="l00358"></a>00358 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (ID) ........ "</span>) ;
<a name="l00359"></a>00359 <span class="keywordflow">if</span>(atom-&gt;<a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a> == <span class="keywordtype">id</span>) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00360"></a>00360 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%d VS %d)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a>, <span class="keywordtype">id</span>) ;
<a name="l00361"></a>00361
<a name="l00362"></a>00362 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (NAME) ...... "</span>) ;
<a name="l00363"></a>00363 <span class="keywordflow">if</span>(strcmp(atom-&gt;<a class="code" href="structs__atm.html#2f0330a30f640668efdd726a6dd05a93">name</a>, name) == 0) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00364"></a>00364 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%s VS %s)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#2f0330a30f640668efdd726a6dd05a93">name</a>, name) ;
<a name="l00365"></a>00365
<a name="l00366"></a>00366 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (ALTLOC) .... "</span>) ;
<a name="l00367"></a>00367 <span class="keywordflow">if</span>(atom-&gt;<a class="code" href="structs__atm.html#58eeb8a80942caa3bd2374f3175cb77d">pdb_aloc</a> == aloc) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00368"></a>00368 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%c VS %c)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#58eeb8a80942caa3bd2374f3175cb77d">pdb_aloc</a>, aloc) ;
<a name="l00369"></a>00369
<a name="l00370"></a>00370 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (CHAIN) ..... "</span>) ;
<a name="l00371"></a>00371 <span class="keywordflow">if</span>(atom-&gt;<a class="code" href="structs__atm.html#c5b9464bd67f2cca101f7bf6beabb223">chain</a>[0] == chain) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00372"></a>00372 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%c VS %c)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#c5b9464bd67f2cca101f7bf6beabb223">chain</a>[0], chain) ;
<a name="l00373"></a>00373
<a name="l00374"></a>00374 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (RESID) ..... "</span>) ;
<a name="l00375"></a>00375 <span class="keywordflow">if</span>(atom-&gt;<a class="code" href="structs__atm.html#7c42c076ce151f4af210bef730b2b88f">res_id</a> == resid) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00376"></a>00376 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%d VS %d)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#7c42c076ce151f4af210bef730b2b88f">res_id</a> , resid) ;
<a name="l00377"></a>00377
<a name="l00378"></a>00378 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (INSERT) .... "</span>) ;
<a name="l00379"></a>00379 <span class="keywordflow">if</span>(atom-&gt;<a class="code" href="structs__atm.html#bfd1f905200f69dd9cd9750fd305cf46">pdb_insert</a> == insert) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00380"></a>00380 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%c VS %c)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#bfd1f905200f69dd9cd9750fd305cf46">pdb_insert</a>, insert) ;
<a name="l00381"></a>00381
<a name="l00382"></a>00382 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (X) ......... "</span>) ;
<a name="l00383"></a>00383 <span class="keywordflow">if</span>((atom-&gt;<a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a> &lt; x+0.001 &amp;&amp; atom-&gt;<a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a> &gt; x-0.001)) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00384"></a>00384 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%.2f VS %.2f)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a>, x) ;
<a name="l00385"></a>00385
<a name="l00386"></a>00386 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (Y) ......... "</span>) ;
<a name="l00387"></a>00387 <span class="keywordflow">if</span>((atom-&gt;<a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a> &lt; y+0.001 &amp;&amp; atom-&gt;<a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a> &gt; y-0.001)) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00388"></a>00388 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%.2f VS %.2f)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a>, y) ;
<a name="l00389"></a>00389
<a name="l00390"></a>00390 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (Z) ......... "</span>) ;
<a name="l00391"></a>00391 <span class="keywordflow">if</span>((atom-&gt;<a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a> &lt; z+0.001 &amp;&amp; atom-&gt;<a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a> &gt; z-0.001)) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00392"></a>00392 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%.2f VS %.2f)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a>, z) ;
<a name="l00393"></a>00393
<a name="l00394"></a>00394 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (OCCUPANCY) . "</span>) ;
<a name="l00395"></a>00395 <span class="keywordflow">if</span>((atom-&gt;<a class="code" href="structs__atm.html#1696926c680a1014360598d54a1dadb0">occupancy</a> &lt; occ+0.001 &amp;&amp; atom-&gt;<a class="code" href="structs__atm.html#1696926c680a1014360598d54a1dadb0">occupancy</a> &gt; occ-0.001)) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00396"></a>00396 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%.2f VS %.2f)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#1696926c680a1014360598d54a1dadb0">occupancy</a>, occ) ;
<a name="l00397"></a>00397
<a name="l00398"></a>00398 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (BFACTOR) ... "</span>) ;
<a name="l00399"></a>00399 <span class="keywordflow">if</span>((atom-&gt;<a class="code" href="structs__atm.html#6a1a5fd32629457dfa14626b25b5ae46">bfactor</a> &lt; bfactor+0.001 &amp;&amp; atom-&gt;<a class="code" href="structs__atm.html#6a1a5fd32629457dfa14626b25b5ae46">bfactor</a> &gt; bfactor-0.001)) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00400"></a>00400 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%.2f VS %.2f)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#6a1a5fd32629457dfa14626b25b5ae46">bfactor</a>, bfactor) ;
<a name="l00401"></a>00401
<a name="l00402"></a>00402 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (SYMBOL) .... "</span>) ;
<a name="l00403"></a>00403 <span class="keywordflow">if</span>(strcmp(atom-&gt;<a class="code" href="structs__atm.html#c80daffa94edeadd30433f6653e08054">symbol</a>, symbol) == 0) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00404"></a>00404 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%s VS %s)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#c80daffa94edeadd30433f6653e08054">symbol</a>, symbol) ;
<a name="l00405"></a>00405
<a name="l00406"></a>00406 fprintf(stdout, <span class="stringliteral">" *TEST PDB READER (CHARGE) .... "</span>) ;
<a name="l00407"></a>00407 <span class="keywordflow">if</span>(atom-&gt;<a class="code" href="structs__atm.html#a03a199ed11108d7710547df629c7d73">charge</a> == charge) fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00408"></a>00408 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"FAILED (%d VS %d)\n"</span>, atom-&gt;<a class="code" href="structs__atm.html#a03a199ed11108d7710547df629c7d73">charge</a>, charge) ;
<a name="l00409"></a>00409
<a name="l00410"></a>00410 <a class="code" href="memhandler_8c.html#a49400242a007d208c641f79856ea4c6">my_free</a>(atom) ;
<a name="l00411"></a>00411 }
<a name="l00412"></a>00412
<a name="l00413"></a>00413
<a name="l00414"></a><a class="code" href="check_8h.html#35b59a4e402232ce07e4949ff2e8d35d">00414</a> <span class="keywordtype">void</span> <a class="code" href="check_8c.html#35b59a4e402232ce07e4949ff2e8d35d">load_pdb_line</a>(<a class="code" href="structs__atm.html">s_atm</a> *atom, <span class="keywordtype">char</span> *line)
<a name="l00415"></a>00415 {
<a name="l00416"></a>00416 <span class="comment">/*int trash;*/</span>
<a name="l00417"></a>00417 <span class="keywordtype">int</span> guess_flag=0;
<a name="l00418"></a>00418 <a class="code" href="rpdb_8c.html#5e4cbe79a2e0cbd44f343846934ec2bd">rpdb_extract_pdb_atom</a>(line, atom-&gt;<a class="code" href="structs__atm.html#98466fdfcb021884beb229b1dca361ae">type</a>, &amp;(atom-&gt;<a class="code" href="structs__atm.html#88237f06aa7a10cd6b382c19b800f230">id</a>),
<a name="l00419"></a>00419 atom-&gt;<a class="code" href="structs__atm.html#2f0330a30f640668efdd726a6dd05a93">name</a>, &amp;(atom-&gt;<a class="code" href="structs__atm.html#58eeb8a80942caa3bd2374f3175cb77d">pdb_aloc</a>), atom-&gt;<a class="code" href="structs__atm.html#e0ff20f2c491a8b16c866d9b1386b6a5">res_name</a>,
<a name="l00420"></a>00420 atom-&gt;<a class="code" href="structs__atm.html#c5b9464bd67f2cca101f7bf6beabb223">chain</a>, &amp;(atom-&gt;<a class="code" href="structs__atm.html#7c42c076ce151f4af210bef730b2b88f">res_id</a>), &amp;(atom-&gt;<a class="code" href="structs__atm.html#bfd1f905200f69dd9cd9750fd305cf46">pdb_insert</a>),
<a name="l00421"></a>00421 &amp;(atom-&gt;<a class="code" href="structs__atm.html#2bf748fbcd9b6d0a472b292a6b244ed5">x</a>), &amp;(atom-&gt;<a class="code" href="structs__atm.html#72534af707e830760a209fec348bc1af">y</a>), &amp;(atom-&gt;<a class="code" href="structs__atm.html#f7cae749a2d07ffb393317f12745170a">z</a>),
<a name="l00422"></a>00422 &amp;(atom-&gt;<a class="code" href="structs__atm.html#1696926c680a1014360598d54a1dadb0">occupancy</a>), &amp;(atom-&gt;<a class="code" href="structs__atm.html#6a1a5fd32629457dfa14626b25b5ae46">bfactor</a>), atom-&gt;<a class="code" href="structs__atm.html#c80daffa94edeadd30433f6653e08054">symbol</a>,
<a name="l00423"></a>00423 &amp;(atom-&gt;<a class="code" href="structs__atm.html#a03a199ed11108d7710547df629c7d73">charge</a>),&amp;guess_flag) ;
<a name="l00424"></a>00424
<a name="l00425"></a>00425 <a class="code" href="utils_8c.html#ed930c5e93a75d90a96195282790d467">str_trim</a>(atom-&gt;<a class="code" href="structs__atm.html#98466fdfcb021884beb229b1dca361ae">type</a>) ;
<a name="l00426"></a>00426 <a class="code" href="utils_8c.html#ed930c5e93a75d90a96195282790d467">str_trim</a>(atom-&gt;<a class="code" href="structs__atm.html#2f0330a30f640668efdd726a6dd05a93">name</a>) ;
<a name="l00427"></a>00427 <a class="code" href="utils_8c.html#ed930c5e93a75d90a96195282790d467">str_trim</a>(atom-&gt;<a class="code" href="structs__atm.html#c5b9464bd67f2cca101f7bf6beabb223">chain</a>) ;
<a name="l00428"></a>00428 <a class="code" href="utils_8c.html#ed930c5e93a75d90a96195282790d467">str_trim</a>(atom-&gt;<a class="code" href="structs__atm.html#c80daffa94edeadd30433f6653e08054">symbol</a>) ;
<a name="l00429"></a>00429 }
<a name="l00430"></a>00430
<a name="l00431"></a><a class="code" href="check_8h.html#0b3f6a39aabe2c77e18e6e8e7734c062">00431</a> <span class="keywordtype">int</span> <a class="code" href="check_8c.html#0b3f6a39aabe2c77e18e6e8e7734c062">check_is_valid_element</a>(<span class="keywordtype">void</span>)
<a name="l00432"></a>00432 {
<a name="l00433"></a>00433 <span class="keywordtype">int</span> nfails = 0 ;
<a name="l00434"></a>00434
<a name="l00435"></a>00435 <span class="comment">/* Testing if the ignore element is taken into account */</span>
<a name="l00436"></a>00436 fprintf(stdout, <span class="stringliteral">" TEST ELEMENT COMPARATOR (1) .... "</span>) ;
<a name="l00437"></a>00437 <span class="keywordtype">int</span> idx1 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">"He"</span>, 1) ;
<a name="l00438"></a>00438 <span class="keywordtype">int</span> idx2 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">"He"</span>, 0) ;
<a name="l00439"></a>00439 <span class="keywordtype">int</span> idx3 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">"he"</span>, 1) ;
<a name="l00440"></a>00440 <span class="keywordtype">int</span> idx4 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">"he"</span>, 0) ;
<a name="l00441"></a>00441
<a name="l00442"></a>00442 <span class="keywordflow">if</span>(idx1 != 2 || idx2 != 2 || idx3 != 2 || idx4 != -1) {
<a name="l00443"></a>00443 nfails ++ ;
<a name="l00444"></a>00444 fprintf(stdout, <span class="stringliteral">"FAILED \n"</span>) ;
<a name="l00445"></a>00445 }
<a name="l00446"></a>00446 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00447"></a>00447
<a name="l00448"></a>00448 <span class="comment">/* Testing thje automatic removal of space */</span>
<a name="l00449"></a>00449 fprintf(stdout, <span class="stringliteral">" TEST ELEMENT COMPARATOR (2) .... "</span>) ;
<a name="l00450"></a>00450 <span class="keywordtype">int</span> idx5 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">"Fe "</span>, 1) ;
<a name="l00451"></a>00451 <span class="keywordtype">int</span> idx6 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">" Fe "</span>, 1) ;
<a name="l00452"></a>00452 <span class="keywordtype">int</span> idx7 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">" S"</span>, 1) ;
<a name="l00453"></a>00453 <span class="keywordtype">int</span> idx8 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">" S "</span>, 1) ;
<a name="l00454"></a>00454 <span class="keywordflow">if</span>(idx5 == -1 || idx6 == -1 || idx7 == -1 || idx8 == -1) {
<a name="l00455"></a>00455 nfails ++ ;
<a name="l00456"></a>00456 fprintf(stdout, <span class="stringliteral">"FAILED \n"</span>) ;
<a name="l00457"></a>00457 }
<a name="l00458"></a>00458 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00459"></a>00459
<a name="l00460"></a>00460 <span class="comment">/* Testing non valid elements */</span>
<a name="l00461"></a>00461 fprintf(stdout, <span class="stringliteral">" TEST ELEMENT COMPARATOR (3) .... "</span>) ;
<a name="l00462"></a>00462 <span class="keywordtype">int</span> idx9 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">" sdzqqs "</span>, 1) ;
<a name="l00463"></a>00463 <span class="keywordtype">int</span> idx10 = <a class="code" href="pertable_8c.html#6b05e53b42f5fe5907683fddc430cd39">is_valid_element</a>(<span class="stringliteral">" 92 "</span>, 1) ;
<a name="l00464"></a>00464
<a name="l00465"></a>00465 <span class="keywordflow">if</span>(idx9 != -1 || idx10 != -1) {
<a name="l00466"></a>00466 nfails ++ ;
<a name="l00467"></a>00467 fprintf(stdout, <span class="stringliteral">"FAILED \n"</span>) ;
<a name="l00468"></a>00468 }
<a name="l00469"></a>00469 <span class="keywordflow">else</span> fprintf(stdout, <span class="stringliteral">"OK \n"</span>) ;
<a name="l00470"></a>00470
<a name="l00471"></a>00471 <span class="keywordflow">return</span> nfails ;
<a name="l00472"></a>00472 }
</pre></div></div>
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