67 lines
2.5 KiB
PHP
67 lines
2.5 KiB
PHP
<pre><?php
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// $sData = file_get_contents('C:\Users\Rik\Downloads\data.txt');
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// preg_match_all('~"([^"]+)"\n\n([^\n]+)\n~', $sData, $aMatches);
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// $aData = array_combine($aMatches[1], $aMatches[2]);
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// var_export($aData);
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$sDir = 'C:\Users\Rik\Seafile\PhD\Project\Organogolds\Crystals\Danila\asdg19';
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$aParts = array('ligand', 'substrate', 'complex');
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$aDeleteGold = array(true, false);
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foreach ($aDeleteGold as $bDeleteGold) {
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foreach ($aParts as $sPart) {
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$sFile = sprintf('%s\%s.xyz', $sDir, $sPart);
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$sResponse = execute($sFile, $bDeleteGold);
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preg_match_all('~<strong>([^\<]+)</strong>~', $sResponse, $aMatches);
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$fValue = isset($aMatches[1][1]) ? $aMatches[1][1] : 0;
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printf("%s (%s) = %.1f\n", $sPart, $bDeleteGold ? 'true' : 'false', $fValue);
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}
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}
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function execute($sFile, $bDeleteGold = true) {
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$aData = array (
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'action' => 'upload',
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'xyzinput' => 'upload',
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'radii' => 'bondi2',
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'atom_center' => '1',
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'atom_axis' => '2',
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'atom_plane' => '2',
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'propC2' => '1.80',
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'propC3' => '2.00',
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'propN2' => '1.65',
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'propN3' => '1.87',
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'propP' => '1.90',
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'propH' => '1.20',
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'atom_coord' => '0',
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'atom_indexes' => '0 1',
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'which_axis' => '6',
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'plane_indexes' => '0 2',
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'atom_todelete' => $bDeleteGold ? 0 : null,
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'atoms_radius' => '1',
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'radius' => '3.5',
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'distance' => '0.0',
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'i_step' => '0.10',
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'submit_button' => 'submit',
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);
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$sUrl = 'https://www.molnac.unisa.it/OMtools/sambvca2.0/process/sambvca_result.php';
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$aData['input_file'] = trim(file_get_contents($sFile));
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$aData['input_file_handle'] = new CURLFile(realpath($sFile));
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$rCurl = curl_init();
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curl_setopt($rCurl, CURLOPT_URL, $sUrl);
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curl_setopt($rCurl, CURLOPT_FOLLOWLOCATION, true);
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curl_setopt($rCurl, CURLOPT_SSL_VERIFYPEER, false);
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curl_setopt($rCurl, CURLOPT_RETURNTRANSFER, true);
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curl_setopt($rCurl, CURLOPT_POST, true);
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curl_setopt($rCurl, CURLOPT_POSTFIELDS, $aData);
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$sResponse = curl_exec($rCurl);
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curl_close($rCurl);
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// file_put_contents('result.html', $sResponse);
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// $sResponse = file_get_contents('result.html');
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$sResponse = str_replace(
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array('<head>'),
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array('<head><base href="https://www.molnac.unisa.it/OMtools/sambvca2.0/process/" rel="canonical" />'),
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$sResponse);
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// $sResponse = preg_replace('#<script(.*?)>(.*?)</script>#is', '', $sResponse);
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return $sResponse;
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} |