Changeset 08df4a for src/Graph

Timestamp:

Aug 14, 2017, 8:12:49 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

a6574a

Parents:

0cc08c

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (08/14/17 08:12:49)

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) (2 diffs)

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.
    *
@@ -172 +180 @@
    */
   bool addEdge(const atomId_t &_firstid, const atomId_t &_secondid);
+
+  /** Adds an edge to the graph if not already present.
+   *
+   * \param _bondids pair of bond ids
+   * \return true - edge not found thus added, false - else
+   */
+  bool addEdge(const std::pair<atomId_t, atomId_t> &_bondids)
+  { return addEdge(_bondids.first, _bondids.second); }
 
 private: