Example #1
0
QList<Structure*>
QueueManager::getAllOptimizedStructuresAndOneSupercellCopyForEachFormulaUnit()
{
  QList<Structure*> list;
  QReadLocker trackerLocker(m_tracker->rwLock());
  for (int i = 0; i < m_tracker->list()->size(); ++i) {
    Structure* s = m_tracker->list()->at(i);
    QReadLocker sLocker(&s->lock());
    if (s->getStatus() == Structure::Optimized)
      list.append(s);
    else if (s->getStatus() == Structure::Supercell) {
      // We only want to add one copy of each supercell for each formula
      // unit. So do not add the supercell s if there is already one present.
      for (int j = 0; j < list.size(); ++j) {
        Structure* s2 = list.at(j);
        // These should never be equal, but in case they are, continue
        if (s == s2)
          continue;
        QReadLocker s2Locker(&s2->lock());
        if (s2->getStatus() == Structure::Supercell &&
            !s2->getSupercellString().isEmpty() &&
            s2->getSupercellString() == s->getSupercellString() &&
            s2->getFormulaUnits() == s->getFormulaUnits()) {
          break;
        }
        // Made it to the end of the list and did not find a match!
        else if (j == list.size() - 1) {
          list.append(s);
        }
      }
    }
  }
  return list;
}