Changeset 4de4f6


Ignore:
Timestamp:
Apr 23, 2021, 8:42:57 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
38bcbe
Parents:
9f55b9
git-author:
Frederik Heber <frederik.heber@…> (10/04/20 21:11:36)
git-committer:
Frederik Heber <frederik.heber@…> (04/23/21 20:42:57)
Message:

Added AtomBondNeighbors selection action.

  • DOCU: Added to userguide.
  • TEST: Added regression test case.
Files:
7 added
5 edited

Legend:

Unmodified
Added
Removed

  • doc/userguide/userguide.xml

    r9f55b9 r4de4f6  
    561561              </listitem>
    562562              <listitem>
     563                <para>By Bond Neighbors (all bond neighbors of all currently
     564                selected atoms are additionally selected)</para>
     565                <programlisting>
     566                ... --select-atom-bond-neighbors
     567                </programlisting>
     568              </listitem>
     569              <listitem>
    563570                <para>By name (atom with molecule internal name "H1", e.g.
    564571                this will select all "H1" atoms in every present water molecule)</para>
    … …  
    625632                <programlisting>
    626633                ... --pop-atom-selection
     634                </programlisting>
     635              </listitem>
     636              <listitem>
     637                <para>Select bond neighbors of all currently selected atoms.
     638                 </para>
     639                <programlisting>
     640                ... --select-atoms-neighbors
    627641                </programlisting>
    628642              </listitem>

  • src/Actions/GlobalListOfActions.hpp

    r9f55b9 r4de4f6  
    120120  (SelectionAllMolecules) \
    121121  (SelectionAllShapes) \
     122  (SelectionAtomBondNeighbors) \
    122123  (SelectionAtomByElement) \
    123124  (SelectionAtomById) \

  • src/Actions/Makefile.am

    r9f55b9 r4de4f6  
    470470  Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp \
    471471  Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp \
     472  Actions/SelectionAction/Atoms/AtomBondNeighborsAction.cpp \
    472473  Actions/SelectionAction/Atoms/AtomByElementAction.cpp \
    473474  Actions/SelectionAction/Atoms/AtomByIdAction.cpp \
    … …  
    490491  Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.hpp \
    491492  Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.hpp \
     493  Actions/SelectionAction/Atoms/AtomBondNeighborsAction.hpp \
    492494  Actions/SelectionAction/Atoms/AtomByElementAction.hpp \
    493495  Actions/SelectionAction/Atoms/AtomByIdAction.hpp \
    … …  
    510512  Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def \
    511513  Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.def \
     514  Actions/SelectionAction/Atoms/AtomBondNeighborsAction.def \
    512515  Actions/SelectionAction/Atoms/AtomByElementAction.def \
    513516  Actions/SelectionAction/Atoms/AtomByIdAction.def \

  • tests/regression/Makefile.am

    r9f55b9 r4de4f6  
    260260        $(srcdir)/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at \
    261261        $(srcdir)/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at \
     262        $(srcdir)/Selection/Atoms/AtomsNeighbors/testsuite-selection-select-atoms-neighbors.at \
    262263        $(srcdir)/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at \
    263264        $(srcdir)/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at \

  • tests/regression/Selection/Atoms/testsuite-selection-atoms.at

    r9f55b9 r4de4f6  
    7171# pop atom selection
    7272m4_include(Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at)
     73
     74# atoms neighbors
     75m4_include(Selection/Atoms/AtomsNeighbors/testsuite-selection-select-atoms-neighbors.at)
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