!C99Shell v. 2.1 [PHP 8 Update] [02.02.2022]!

Software: Apache/2.4.53 (Unix) OpenSSL/1.1.1o PHP/7.4.29 mod_perl/2.0.12 Perl/v5.34.1. PHP/7.4.29 

uname -a: Linux vps-2738122-x 4.15.0-213-generic #224-Ubuntu SMP Mon Jun 19 13:30:12 UTC 2023 x86_64 

uid=1(daemon) gid=1(daemon) grupos=1(daemon) 

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/opt/lampp/lib/php/test/Science_Chemistry/tests/   drwxr-xr-x
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Viewing file:     pdb2xyz.php (550 B)      -rw-r--r--
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<?php
// Example of converting from PDB for XYZ
set_time_limit(0);

require_once "Science/Chemistry/PDBFile.php";
$file = new Science_Chemistry_PDBFile($argv[1]);
for ($j=0; $j < $file->num_macromolecules; $j++) {
    $macromol =& $file->macromolecules[$j];
    // use the builtin method for the macromolecule
    echo $macromol->toXYZ();
    // for more control on the printing
    /*
    foreach ($macromol->molecules as $mol) {
        echo $mol->toXYZ();
        $mol->printConnectionTable();
        $mol->printDistanceMatrix();
    }
    */
}

?>

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