Changeset 5aa337

Timestamp:

Apr 28, 2021, 10:02:49 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

999eaf

Parents:

564f17

git-author:

Frederik Heber <frederik.heber@…> (04/18/21 14:34:11)

git-committer:

Frederik Heber <frederik.heber@…> (04/28/21 22:02:49)

Message:

FIX: HomologyGraph did not heed bond degree correctly.

• the graph adds enough hydrogen bonds for the given bond degree but only adds a single hydrogen regardless of the degree.
• this caused these "weird" unsaturated fragments to appear in the list of homology graphs in the container.

File:

• src/Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp (modified) (1 diff)

src/Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp

@@ -82 +82 @@
           // add a saturation node for each, too
 //          LOG(1, "DEBUG: Adding saturation node " << *Walker << ".");
-          addNodeToMap(nodes, std::make_pair(FragmentNode(1, 1), (size_t)1) );
+          addNodeToMap(nodes, std::make_pair(FragmentNode((atomicNumber_t)1, 1), (size_t)(*bonditer)->getDegree()) );
         }
       }