Changeset 6e5907 for src/Actions/MoleculeAction/StretchBondAction.def

Timestamp:

Jul 5, 2017, 7:40:48 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_oldresults, IndependentFragmentGrids_IntegrationTest

Children:

89235ea

Parents:

6afd46

git-author:

Frederik Heber <frederik.heber@…> (05/18/17 17:45:47)

git-committer:

Frederik Heber <frederik.heber@…> (07/05/17 19:40:48)

Message:

Extracted extraction (subset of) nodes from BoostGraph into BreadthFirstSearchGatherer.

• also added helper namespace BoostGraphHelpers.
• we now treat the vertex indices and vertex names properly. Before that they had to coincide. Now, the name is the atomic id associated with the node and the index is the boost::graph internal index.

File:

• src/Actions/MoleculeAction/StretchBondAction.def (modified) (1 diff)

src/Actions/MoleculeAction/StretchBondAction.def

@@ -21 +21 @@
 (RangeValidator< double >(0., 10.))
 
-#define statetypes (std::vector<Vector>)(std::vector< std::vector<size_t> >)(const molecule *)
+#define statetypes (std::vector<Vector>)(std::vector< BoostGraphHelpers::Nodeset_t >)(const molecule *)
 #define statereferences (Shift)(bondside_sets)(mol)