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Fix catastrophic bugs reading Orca orbitals. #912

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Fix catastrophic bugs reading Orca orbitals. #912

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59 changes: 46 additions & 13 deletions libavogadro/src/extensions/surfaces/openqube/orca.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -288,28 +288,61 @@ void ORCAOutput::processLine(GaussianSet *basis)
key = m_in->readLine(); // skip -----------
key = m_in->readLine(); // now we've got coefficients

QRegExp rx("[.][0-9]{6}[0-9-]");
while (rx.indexIn(key) != -1){ // avoid wrong splitting
key.insert(rx.indexIn(key)+1, " ");
}
QRegExp rx("[0-9-]+[.][0-9]{6}");
list = key.split(' ', QString::SkipEmptyParts);
if (list.size() < 2) {
m_orcaSuccess = false;
qDebug() << "Initial list line didn't match " << key;
break;
}
QString orbitalDesc = list[1];

int pos = rx.indexIn(key);
if (pos == -1) {
m_orcaSuccess = false;
qDebug() << "Initial regex didn't match " << key;
break;
}

list.clear();
while ((pos = rx.indexIn(key, pos)) != -1) {
list << rx.cap(0);
pos += rx.matchedLength();
}

numColumns = list.size() - 2;
numColumns = list.size();
columns.resize(numColumns);
while (list.size() > 2) {
orcaOrbitals += list[1];
while (true) {
orcaOrbitals += orbitalDesc;
for (unsigned int i = 0; i < numColumns; ++i) {
columns[i].push_back(list[i + 2].toDouble());
bool ok;
columns[i].push_back(list[i].toDouble(&ok));
if (!ok) {
m_orcaSuccess = false;
qDebug() << "Failed to parse double in line " << list;
break;
}
}

key = m_in->readLine();
while (rx.indexIn(key) != -1){ // avoid wrong splitting
key.insert(rx.indexIn(key)+1, " ");
list = key.split(' ', QString::SkipEmptyParts);
if (list.size() < 2) {
// We reached the end of molecular orbitals (hopefully)
break;
}
orbitalDesc = list[1];

list = key.split(' ', QString::SkipEmptyParts);
if (list.size() != numColumns+2)
pos = rx.indexIn(key);
if (pos == -1) {
// We reached a line the next set of orbital sequence numbers
break;
}

list.clear();
while ((pos = rx.indexIn(key, pos)) != -1) {
list << rx.cap(0);
pos += rx.matchedLength();
}

} // ok, we've finished one batch of MO coeffs
// now reorder the p orbitals from "orcaStyle" (pz, px,py) to expected (px,py,pz)
Expand Down Expand Up @@ -343,7 +376,7 @@ void ORCAOutput::processLine(GaussianSet *basis)
} // finished parsing MOs
if (m_MOcoeffs.size() != numRows*numRows) {
m_orcaSuccess = false;
qDebug() << "Something went wrong during read of MOs\n check columns!!!";
qDebug() << "Something went wrong during read of MOs. Expected " << numRows*numRows << " coeffs but got " << m_MOcoeffs.size() << "\n";
}
m_numBasisFunctions = numRows;
if (m_openShell && m_useBeta) {
Expand Down