Timestamp:
May 18, 2017, 7:15:06 PM (8 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
ForceAnnealing_goodresults, ForceAnnealing_tocheck
Children:
b1f995
Parents:
396aab
git-author:
Frederik Heber <frederik.heber@…> (05/14/17 21:08:41)
git-committer:
Frederik Heber <frederik.heber@…> (05/18/17 19:15:06)
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.
(No files)

Note: See TracChangeset for help on using the changeset viewer.