Changeset 999eaf for src/Actions


Ignore:
Timestamp:
Apr 28, 2021, 10:02:49 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
6b7765
Parents:
5aa337
git-author:
Frederik Heber <frederik.heber@…> (04/18/21 08:23:36)
git-committer:
Frederik Heber <frederik.heber@…> (04/28/21 22:02:49)
Message:

Added EvaluateStabilityAction to estimate a molecule's stability.

  • removes every bond and checks the energies of the products against the educt equipped with enough hydrogen molecules to compensate for the cut bond times its degree.
  • outputs a CSV file with entries per bond.
  • extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic ids coming from a selection in the World or from the molecule.
  • DOCU: Added subsection on this action to section homology.
  • TEST: Added regression test case.
Location:
src/Actions
Files:
3 added
2 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r5aa337 r999eaf  
    6565  (FragmentationClearFragmentationResults) \
    6666  (FragmentationClearFragmentationState) \
     67  (FragmentationEvaluateStability) \
    6768  (FragmentationFragmentation) \
    6869  (FragmentationFragmentationAutomation) \

  • src/Actions/Makefile.am

    r5aa337 r999eaf  
    268268  Actions/FragmentationAction/ClearFragmentationResultsAction.cpp \
    269269  Actions/FragmentationAction/ClearFragmentationStateAction.cpp \
     270  Actions/FragmentationAction/EvaluateStabilityAction.cpp \
    270271  Actions/FragmentationAction/FragmentationAction.cpp \
    271272  Actions/FragmentationAction/FragmentationAutomationAction.cpp \
    … …  
    280281  Actions/FragmentationAction/ClearFragmentationResultsAction.hpp \
    281282  Actions/FragmentationAction/ClearFragmentationStateAction.hpp \
     283  Actions/FragmentationAction/EvaluateStabilityAction.hpp \
    282284  Actions/FragmentationAction/FragmentationAction.hpp \
    283285  Actions/FragmentationAction/FragmentationAutomationAction.hpp \
    … …  
    292294  Actions/FragmentationAction/ClearFragmentationResultsAction.def \
    293295  Actions/FragmentationAction/ClearFragmentationStateAction.def \
     296  Actions/FragmentationAction/EvaluateStabilityAction.def \
    294297  Actions/FragmentationAction/FragmentationAction.def \
    295298  Actions/FragmentationAction/FragmentationAutomationAction.def \
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