From 369a8f26068dc4a41f834279d0e00467518ed41d Mon Sep 17 00:00:00 2001 From: Geoff Hutchison Date: Fri, 29 Nov 2024 19:22:50 -0500 Subject: [PATCH] Parse CHELPG charges from Orca output too Signed-off-by: Geoff Hutchison --- avogadro/quantumio/orca.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/avogadro/quantumio/orca.cpp b/avogadro/quantumio/orca.cpp index 37cab18084..c1fe93b398 100644 --- a/avogadro/quantumio/orca.cpp +++ b/avogadro/quantumio/orca.cpp @@ -289,6 +289,11 @@ void ORCAOutput::processLine(std::istream& in, GaussianSet* basis) for (unsigned int i = 0; i < 9; ++i) { getline(in, key); // skip header } + } else if (Core::contains(key, "CHELPG Charges")) { + // similar to standard charges + m_currentMode = Charges; + m_chargeType = "CHELPG"; + getline(in, key); // skip ------------ } else if (Core::contains(key, "ATOMIC CHARGES")) { m_currentMode = Charges; // figure out what type of charges we have