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Fix compile error
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Signed-off-by: Geoff Hutchison <[email protected]>
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ghutchis committed Oct 28, 2023
1 parent 7bca87b commit de5ee4a
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions avogadro/quantumio/orca.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -90,7 +90,7 @@ bool ORCAOutput::read(std::istream& in, Core::Molecule& molecule)
// m_bondOrders[i][2] is the bond order
if (m_bondOrders[i].size() > 2)
molecule.addBond(m_bondOrders[i][0], m_bondOrders[i][1],
static_cast<unsigned char>(m_bondOrders[i][2]));
static_cast<unsigned char>(m_bondOrders[i][2]));
}
}

Expand Down Expand Up @@ -286,7 +286,7 @@ void ORCAOutput::processLine(std::istream& in, GaussianSet* basis)
break;

m_bondOrders.clear();
while (key[0] == "B") {
while (key[0] == 'B') {
// @todo .. parse the bonds based on character position
// e.g. B( 0-Ru, 1-C ) : 0.4881 B( 0-Ru, 4-C ) : 0.6050
getline(in, key);
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