Changeset 999eaf for src/Fragmentation/Homology/HomologyGraph.cpp

Timestamp:

Apr 28, 2021, 10:02:49 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

6b7765

Parents:

5aa337

git-author:

Frederik Heber <frederik.heber@…> (04/18/21 08:23:36)

git-committer:

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

Message:

Added EvaluateStabilityAction to estimate a molecule's stability.

• removes every bond and checks the energies of the products against the educt equipped with enough hydrogen molecules to compensate for the cut bond times its degree.
• outputs a CSV file with entries per bond.
• extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic ids coming from a selection in the World or from the molecule.
• DOCU: Added subsection on this action to section homology.
• TEST: Added regression test case.

File:

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

src/Fragmentation/Homology/HomologyGraph.cpp

@@ -55 +55 @@
   nodes(detail::getNodesFromIndexSet(index)),
   edges(detail::getEdgesFromIndexSet(index))
+{}
+
+HomologyGraph::HomologyGraph(const AtomIdSet::atomIdSet &index) :
+  nodes(detail::getNodesFromAtomIds(index)),
+  edges(detail::getEdgesFromAtomIds(index))
 {}