void StructureTest::perceiveBonds() { /**** Butane PDB ****/ QString butaneFileName = QString(TESTDATADIR) + "/data/butane.pdb"; QFile file(butaneFileName); QVERIFY(file.open(QIODevice::ReadOnly)); QByteArray butanePDBData(file.readAll()); // First, use OBConvert to convert it to cml QByteArray butaneCMLData; QVERIFY(GlobalSearch::OBConvert::convertFormat("pdb", "cml", butanePDBData, butaneCMLData)); std::stringstream css(butaneCMLData.data()); // Now read it GlobalSearch::Structure butane; QVERIFY(GlobalSearch::CmlFormat::read(butane, css)); QVERIFY(butane.numBonds() == 13); butane.clearBonds(); QVERIFY(butane.numBonds() == 0); butane.perceiveBonds(); QVERIFY(butane.numBonds() == 13); }