Ignore:
Timestamp:
Apr 28, 2021, 10:02:49 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, Candidate_v1.7.1, 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.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/Makefile.am

    r5aa337 r999eaf  
    33
    44FRAGMENTATIONSOURCE = \
     5        Fragmentation/Evaluation/StabilityEvaluator.cpp \
    56        Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp \
    67        Fragmentation/Exporters/ExportGraph_ToFiles.cpp \
    … …  
    3637
    3738FRAGMENTATIONHEADER = \
     39        Fragmentation/Evaluation/StabilityEvaluator.hpp \
    3840        Fragmentation/Exporters/ExportGraph_ToAtomFragments.hpp \
    3941        Fragmentation/Exporters/ExportGraph_ToFiles.hpp \
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