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.
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