Changeset 3a0371 for src/Actions/MoleculeAction/StretchBondAction.def

Timestamp:

Jul 5, 2017, 7:40:47 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_oldresults, IndependentFragmentGrids_IntegrationTest

Children:

6afd46

Parents:

9a3882

git-author:

Frederik Heber <frederik.heber@…> (05/14/17 21:08:41)

git-committer:

Frederik Heber <frederik.heber@…> (07/05/17 19:40:47)

Message:

Rewrite of StretchBondAction to take bondgraph into account.

• i.e. we now look at the bond graph of the molecule to find all atoms on either side of the bond and shift each set accordingly.
• this functionality needs to be refactored into a distinct class lateron.
• TESTS: Added new test case on cyclic bond with benzene.

File:

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

src/Actions/MoleculeAction/StretchBondAction.def

@@ -21 +21 @@
 (RangeValidator< double >(0., 10.))
 
-#define statetypes (const double)(const Plane)(const molecule *)
-#define statereferences (shift)(bondplane)(mol)
+#define statetypes (std::vector<Vector>)(std::vector< std::vector<size_t> >)(const molecule *)
+#define statereferences (Shift)(bondside_sets)(mol)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS