Timestamp:
Jul 12, 2017, 7:10:31 PM (8 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Action_Thermostats, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision
Children:
d24ef58
Parents:
0716eac
git-author:
Frederik Heber <frederik.heber@…> (05/14/17 21:08:41)
git-committer:
Frederik Heber <frederik.heber@…> (07/12/17 19:10:31)
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:
1 added

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