void GAPCExtension::reemitMoleculeChanged(Structure* s)
{
// Make copy of s to pass to editor
GlobalSearch::Structure* newS = new GlobalSearch::Structure(*s);
// Reset filename to something unique
newS->setFileName(s->fileName() + "/usermodified.cml");
emit moleculeChanged(newS, Extension::DeleteOld);
}
void ExampleSearchExtension::reemitMoleculeChanged(GlobalSearch::Structure *s) {
// Make copy of s to pass to editor
GlobalSearch::Structure *newS = new GlobalSearch::Structure (*s);
// Reset filename to something unique
newS->setFileName(s->fileName() + "/usermodified.cml");
// Make any pre-vis cleanup changes you'd like here.
emit moleculeChanged(newS, Extension::DeleteOld);
}
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);
}