Raport de cercetare - Lorentz JÄNTSCHI

if(!$q){
}
echo($query." :ERROR!\r\n");
return(FALSE);
}
echo("*hin files uploaded into `".setd."_data` table.\r\n");
$query="CREATE TABLE `".setd."_prop` (`property` VARCHAR(255) NOT NULL, ";
$query.="`".implode("` DOUBLE NOT NULL DEFAULT '1e101', `",$hin_files)."` DOUBLE NOT NULL DEFAULT '1e101'";
$query.=")";
$q=@mysql_query($query);
if(!$q){
echo($query." :ERROR!\r\n");
return(FALSE);
}
echo("`".setd."_prop` table created for further usage.\r\n");
$query="CREATE TABLE `".setd."_mdfv` (`id` BIGINT NOT NULL AUTO_INCREMENT,";
$query.="`".implode("` DOUBLE NOT NULL, `",$hin_files)."` DOUBLE NOT NULL,";
$query.=" PRIMARY KEY(`id`))";
$q=@mysql_query($query);
if(!$q){
echo($query." :ERROR!\r\n");
return(FALSE);
}
echo("`".setd."_mdfv` table created.\r\n");
$query="INSERT INTO `".setd."_mdfv` (`id`) SELECT `id` FROM `_mdfv`";
$q=@mysql_query($query);
if(!$q){
echo($query." :ERROR!\r\n");
return(FALSE);
}
echo("space allocated for mdfv descriptors into `".setd."_data` table.\r\n");
2_mdfv_set_calc.php - foloseşte o parte din clasele definite (de la 1 la 5) pentru a calcula familia de
descriptori pentru moleculele setului supus investigaţiei; stochează rezultatele în baza de date în
tabela de set cu terminaţia _mdfv.
require_once("class_jobs.php");
require_once("class_descriptor_1atoms.php");
require_once("class_descriptor_2pairs.php");
require_once("class_descriptor_3fragm.php");
require_once("class_descriptor_4vertx.php");
require_once("class_descriptor_5molec.php");
$test=@include("0_mdfv_set_def.php");
if($test===FALSE){
echo("Missing important definitions for MDFV (0_mdfv_set_def.php).\r\n");
echo("Application cannot continue.\r\n");
return(FALSE);
}
if(defined("setd")===FALSE){
echo("Constant 'setd' undefined. Application cannot continue.\r\n");
return(FALSE);
}
$job = new job_list(array()/*array("033_7282","034_11507","037_7892","038_6403","046_8900","047_8058","049_7296","051_8003")*/);
$a = new ato_type();
for($i=0;$in;$i++){
$m = new hin_file($job->m[$i]);
$m->create_structure();
$m->remove_atoms("H");
$m->create_topology();
$m->create_chemistry($a);
$m->create_matrix_adjacency();
$m->create_matrix_distance();
unset($m->geometry);
$m->create_fragments();
unset($m->topology);
unset($m->adjcency);
//echo($m->display_all_fragments());
$d = new distance_object($m->distance);
$v[0] = new versor_object_t($m->distance);
$v[1] = new versor_object_g($m->distance);
unset($m->distance);
$p = new property_object($m->property);
unset($m->property);
echo($i."\t[".memory_get_usage()."]\t".$job->m[$i]."\r\n");
compute_molecule($m->n,$m->fragment,$p,$d,$v,$job->m[$i]);
unset($m->fragment);
unset($v);
unset($d);
unset($p);
193