Fix atomic numbers from Orca - it would read electrons not symbols

Thanks to the forum https://discuss.avogadro.cc/t/avogadro-1-98-reads-zinc-as-calcium/4978 Signed-off-by: Geoff Hutchison <[email protected]>
OpenChemistry · Nov 13, 2023 · f86f97f · f86f97f
1 parent 2bf4c24
commit f86f97f
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/avogadro/quantumio/orca.cpp b/avogadro/quantumio/orca.cpp
@@ -249,7 +249,9 @@ void ORCAOutput::processLine(std::istream& in, GaussianSet* basis)
             Core::lexicalCast<double>(list[6]) * m_coordFactor,
             Core::lexicalCast<double>(list[7]) * m_coordFactor);
 
-          m_atomNums.push_back(Core::lexicalCast<int>(list[2]));
+          unsigned char atomicNum =
+            Core::Elements::atomicNumberFromSymbol(Core::trimmed(list[1]));
+          m_atomNums.push_back(atomicNum);
           m_atomPos.push_back(pos);
           m_atomLabel.push_back(Core::trimmed(list[1]));
           getline(in, key);