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

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.hpp (modified) (3 diffs)

src/Fragmentation/Homology/HomologyGraph.hpp

@@ -21 +21 @@
 #include <iosfwd>
 
+#include "AtomIdSet.hpp"
 #include "Fragmentation/Homology/FragmentEdge.hpp"
 #include "Fragmentation/Homology/FragmentNode.hpp"
@@ -79 +80 @@
   explicit HomologyGraph(const IndexSet &index);
 
+  /** Constructor for class HomologyGraph from a AtomIdSet (i.e. from atoms in the World).
+   *
+   * @param index global ids of atoms to pick
+   */
+  explicit HomologyGraph(const AtomIdSet::atomIdSet &index);
+
   /** Destructor for class HomologyGraph.
    *
@@ -200 +207 @@
   const HomologyGraph::nodes_t getNodesFromIndexSet(const IndexSet &keyset);
   const HomologyGraph::edges_t getEdgesFromIndexSet(const IndexSet &keyset);
+  const HomologyGraph::nodes_t getNodesFromAtomIds(const AtomIdSet::atomIdSet &keyset);
+  const HomologyGraph::edges_t getEdgesFromAtomIds(const AtomIdSet::atomIdSet &keyset);
 };