Timestamp:
Apr 10, 2018, 6:43:11 AM (7 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision
Children:
2bb3be
Parents:
216840
git-author:
Frederik Heber <frederik.heber@…> (06/27/17 21:10:02)
git-committer:
Frederik Heber <frederik.heber@…> (04/10/18 06:43:11)
Message:

ForceAnnealing no longer resets forces, AnalyseFragmentResults now sets forces.

  • before we added onto force vector in AnalyseFragmentResults.
  • if we do not reset forces in ForceAnnealing we can inspect the force components in the output file along the annealing run.
  • TESTFIX: data files for regression test AnalyseFragmentResults OBC and PBC changed because of modified way of resetting forces.
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