Changeset 641550 for src/Graph

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.

Location:

src/Graph

Files:

• BondGraph.cpp (modified) (1 diff)
• unittests/BondGraphUnitTest.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;

src/Graph/unittests/BondGraphUnitTest.cpp

@@ -153 +153 @@
 {
   CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
-  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
-  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
-  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
+  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(1,1) );
+  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(1,6) );
+  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(6,6) );
 };