Changeset 641550 for src/Graph/BondGraph.cpp

Timestamp:

Aug 11, 2025, 5:43:56 PM (3 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

ce666c

Parents:

c41ce0

git-author:

Frederik Heber <frederik.heber@…> (05/07/24 20:05:47)

git-committer:

Frederik Heber <frederik.heber@…> (08/11/25 17:43:56)

Message:

FIX: Fixes GetBondLength off-by-one.

• in ad09292f6 we overlooked some more call sites.

File:

• src/Graph/BondGraph.cpp (modified) (1 diff)

src/Graph/BondGraph.cpp

@@ -163 +163 @@
   ASSERT(OtherWalker, "BondGraph::BondLengthMatrixMinMaxDistance() - illegal other element given.");
   range<double> MinMaxDistance(0.,0.);
-  MinMaxDistance.first = GetBondLength(Walker->getAtomicNumber()-1, OtherWalker->getAtomicNumber()-1);
+  MinMaxDistance.first = GetBondLength(Walker->getAtomicNumber(), OtherWalker->getAtomicNumber());
   MinMaxDistance.first *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
   MinMaxDistance.last = MinMaxDistance.first + BondThreshold;