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

Timestamp:

Apr 28, 2021, 10:02:49 PM (4 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_getFromKeyset.cpp (modified) (2 diffs)

src/Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp

@@ -135 +135 @@
     return getNodesFromSet<size_t>(keyset);
   }
+  const HomologyGraph::nodes_t getNodesFromAtomIds(const AtomIdSet::atomIdSet &keyset) {
+    return getNodesFromSet<atomId_t>(keyset);
+  }
   const HomologyGraph::edges_t getEdgesFromKeySet(const KeySet &keyset) {
     return getEdgesFromSet<int>(keyset);
@@ -141 +144 @@
     return getEdgesFromSet<size_t>(keyset);
   }
+  const HomologyGraph::edges_t getEdgesFromAtomIds(const AtomIdSet::atomIdSet &keyset) {
+    return getEdgesFromSet<atomId_t>(keyset);
+  }
 };  /* namespace detail */