Changeset 5fa1e86 for src


Ignore:
Timestamp:
Apr 23, 2021, 8:51:24 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
e70818
Parents:
51d384a
git-author:
Frederik Heber <frederik.heber@…> (10/07/20 22:21:33)
git-committer:
Frederik Heber <frederik.heber@…> (04/23/21 20:51:24)
Message:

Added BondifyAction.

  • this allows to add non-hydrogen bonds and is complementary to saturate bonds where hydrogens are added.
  • we generate all possible candidate sets taken from non-hydrogen atoms in vicinity with hydrogens and pick one at random.
  • DOCU: added to userguide.
  • TEST: added regression test case.
Location:
src/Actions
Files:
3 added
2 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r51d384a r5fa1e86  
    3131  (AnalysisSurfaceCorrelation) \
    3232  (AtomAdd) \
     33  (AtomBondify) \
    3334  (AtomChangeElement) \
    3435  (AtomMirror) \

  • src/Actions/Makefile.am

    r51d384a r5fa1e86  
    150150ATOMACTIONSOURCE = \
    151151  Actions/AtomAction/AddAction.cpp \
     152  Actions/AtomAction/BondifyAction.cpp \
    152153  Actions/AtomAction/ChangeElementAction.cpp \
    153154  Actions/AtomAction/MirrorAction.cpp \
    … …  
    161162ATOMACTIONHEADER = \
    162163  Actions/AtomAction/AddAction.hpp \
     164  Actions/AtomAction/BondifyAction.hpp \
    163165  Actions/AtomAction/ChangeElementAction.hpp \
    164166  Actions/AtomAction/MirrorAction.hpp \
    … …  
    172174ATOMACTIONDEFS = \
    173175  Actions/AtomAction/AddAction.def \
     176  Actions/AtomAction/BondifyAction.def \
    174177  Actions/AtomAction/ChangeElementAction.def \
    175178  Actions/AtomAction/MirrorAction.def \
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