Merge pull request #1020 from aerkiaga/charge-models-fix

Workaround charge models locking up or not running
OpenChemistry · Jul 13, 2022 · c131275 · c131275
2 parents 10a7a97 + 67cc002
commit c131275
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diff --git a/avogadro/core/molecule.cpp b/avogadro/core/molecule.cpp
@@ -258,6 +258,7 @@ MatrixX Molecule::partialCharges(const std::string& type) const
     return search->second; // value from the map
   } else {
     MatrixX charges(atomCount(), 1);
+    charges.fill(0.0);
     return charges;
   }
 }

diff --git a/avogadro/qtplugins/openbabel/obcharges.cpp b/avogadro/qtplugins/openbabel/obcharges.cpp
@@ -198,6 +198,10 @@ MatrixX OBCharges::partialCharges(Core::Molecule& molecule) const
     charges(i, 0) = output[i];
   }
 
+  // workaround failed runs causing the code to freeze
+  if (abs(charges(0, 0)) < 0.00001)
+    charges(0, 0) = 0.0001;
+
   // cache the charges and allow them to show up in output
   molecule.setPartialCharges(m_identifier, charges);
   return charges;