initial commit

2017-10-10 14:11:20 +01:00
commit c1641bda46
18 changed files with 1057 additions and 0 deletions
--- a/sambvca.php
+++ b/sambvca.php
@@ -0,0 +1,67 @@
+<pre><?php
+// $sData = file_get_contents('C:\Users\Rik\Downloads\data.txt');
+// preg_match_all('~"([^"]+)"\n\n([^\n]+)\n~', $sData, $aMatches);
+// $aData = array_combine($aMatches[1], $aMatches[2]);
+// var_export($aData);
+
+$sDir = 'C:\Users\Rik\Seafile\PhD\Project\Organogolds\Crystals\Danila\asdg19';
+
+$aParts = array('ligand', 'substrate', 'complex');
+$aDeleteGold = array(true, false);
+
+foreach ($aDeleteGold as $bDeleteGold) {
+    foreach ($aParts as $sPart) {
+        $sFile = sprintf('%s\%s.xyz', $sDir, $sPart);
+        $sResponse = execute($sFile, $bDeleteGold);
+        preg_match_all('~<strong>([^\<]+)</strong>~', $sResponse, $aMatches);
+        $fValue = isset($aMatches[1][1]) ? $aMatches[1][1] : 0;
+        printf("%s (%s) = %.1f\n", $sPart, $bDeleteGold ? 'true' : 'false', $fValue);
+    }
+}
+
+function execute($sFile, $bDeleteGold = true) {
+    $aData = array (
+      'action' => 'upload',
+      'xyzinput' => 'upload',
+      'radii' => 'bondi2',
+      'atom_center' => '1',
+      'atom_axis' => '2',
+      'atom_plane' => '2',
+      'propC2' => '1.80',
+      'propC3' => '2.00',
+      'propN2' => '1.65',
+      'propN3' => '1.87',
+      'propP' => '1.90',
+      'propH' => '1.20',
+      'atom_coord' => '0',
+      'atom_indexes' => '0 1',
+      'which_axis' => '6',
+      'plane_indexes' => '0 2',
+      'atom_todelete' => $bDeleteGold ? 0 : null,
+      'atoms_radius' => '1',
+      'radius' => '3.5',
+      'distance' => '0.0',
+      'i_step' => '0.10',
+      'submit_button' => 'submit',
+    );
+    $sUrl = 'https://www.molnac.unisa.it/OMtools/sambvca2.0/process/sambvca_result.php';
+    $aData['input_file'] = trim(file_get_contents($sFile));
+    $aData['input_file_handle'] = new CURLFile(realpath($sFile));
+    $rCurl = curl_init();
+    curl_setopt($rCurl, CURLOPT_URL, $sUrl);
+    curl_setopt($rCurl, CURLOPT_FOLLOWLOCATION, true);
+    curl_setopt($rCurl, CURLOPT_SSL_VERIFYPEER, false);
+    curl_setopt($rCurl, CURLOPT_RETURNTRANSFER, true);
+    curl_setopt($rCurl, CURLOPT_POST, true);
+    curl_setopt($rCurl, CURLOPT_POSTFIELDS, $aData);
+    $sResponse = curl_exec($rCurl);
+    curl_close($rCurl);
+    // file_put_contents('result.html', $sResponse);
+    // $sResponse = file_get_contents('result.html');
+    $sResponse = str_replace(
+        array('<head>'),
+        array('<head><base href="https://www.molnac.unisa.it/OMtools/sambvca2.0/process/" rel="canonical" />'),
+        $sResponse);
+    // $sResponse = preg_replace('#<script(.*?)>(.*?)</script>#is', '', $sResponse);
+    return $sResponse;
+}