Changeset dce5a3 for src/Actions


Ignore:
Timestamp:
Dec 21, 2025, 9:50:22 PM (6 weeks ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.1, stable
Children:
bc58f2
Parents:
44d5d9
git-author:
Frederik Heber <frederik.heber@…> (11/20/25 18:02:16)
git-committer:
Frederik Heber <frederik.heber@…> (12/21/25 21:50:22)
Message:

Adds AddSelectedAtomsAsFragmentAction.

  • this action allows calculating the energy of an entire molecule without relying on BOSSANOVA/fragmentation. This allows to compute small molecules which are not saturated other well-captured by the fragmentation scheme.
  • DOC: Adds entry in userguide.
  • TEST: Adds regresssion test case.
Location:
src/Actions
Files:
3 added
2 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r44d5d9 rdce5a3  
    6262  (FillSuspendInMolecule) \
    6363  (FillVolume) \
     64  (FragmentationAddSelectedAtomsAsFragment) \
    6465  (FragmentationAnalyseFragmentationResults) \
    6566  (FragmentationClearFragmentationResults) \

  • src/Actions/Makefile.am

    r44d5d9 rdce5a3  
    274274
    275275FRAGMENTATIONACTIONSOURCE = \
     276  Actions/FragmentationAction/AddSelectedAtomsAsFragmentAction.cpp \
    276277  Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp \
    277278  Actions/FragmentationAction/ClearFragmentationResultsAction.cpp \
    … …  
    287288  Actions/FragmentationAction/StructuralOptimizationAction.cpp
    288289FRAGMENTATIONACTIONHEADER = \
     290  Actions/FragmentationAction/AddSelectedAtomsAsFragmentAction.hpp \
    289291  Actions/FragmentationAction/AnalyseFragmentationResultsAction.hpp \
    290292  Actions/FragmentationAction/ClearFragmentationResultsAction.hpp \
    … …  
    300302  Actions/FragmentationAction/StructuralOptimizationAction.hpp
    301303FRAGMENTATIONACTIONDEFS = \
     304  Actions/FragmentationAction/AddSelectedAtomsAsFragmentAction.def \
    302305  Actions/FragmentationAction/AnalyseFragmentationResultsAction.def \
    303306  Actions/FragmentationAction/ClearFragmentationResultsAction.def \
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