Changeset 83956e for src/Graph

Timestamp:

Jun 20, 2018, 8:20:42 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, StoppableMakroAction

Children:

646f73

Parents:

6a5921

git-author:

Frederik Heber <frederik.heber@…> (08/10/17 15:35:45)

git-committer:

Frederik Heber <frederik.heber@…> (06/20/18 08:20:42)

Message:

Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish expansion and contraction in bonds.

• we shift the neighboring set away in case of expansion and towards in case of contraction.

File:

• src/Graph/BoostGraphCreator.hpp (modified) (1 diff)

src/Graph/BoostGraphCreator.hpp

@@ -165 +165 @@
   bool removeEdge(const atomId_t &_firstid, const atomId_t &_secondid);
 
+  /** Allows to remove a present edge in the graph.
+   *
+   * \param _bondids pair of bond ids
+   * \return true - edge found and removed, false - else
+   */
+  bool removeEdge(const std::pair<atomId_t, atomId_t> &_bondids)
+  { return removeEdge(_bondids.first, _bondids.second); }
+
   /** Adds an edge to the graph if not already present.
    *