C++ (Cpp) Structure Examples

Example #1

File: extension.cpp Project: xtalopt/XtalOpt

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);
}

Example #2

File: extension.cpp Project: ajshamp/XtalOpt-ajs

  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);
  }

Example #3

File: structuretest.cpp Project: xtalopt/XtalOpt

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);
}