Changeset 5cdfac


Ignore:
Timestamp:
Oct 1, 2016, 6:03:37 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Fix_FitPotential_needs_atomicnumbers
Children:
f6f761
Parents:
2a28cd
git-author:
Frederik Heber <heber@…> (10/01/16 17:56:45)
git-committer:
Frederik Heber <heber@…> (10/01/16 18:03:37)
Message:

Added BondSetDegreeAction for manipulating bond degrees.

Files:
15 added
5 edited

Legend:

Unmodified
Added
Removed

  • doc/userguide/userguide.xml

    r2a28cd r5cdfac  
    939939   found between any pair of these is removed.</para>
    940940        </section>
     941        <section xml:id="bond.set-bond-degree">
     942          <title xml:id="bond.set-bond-degree.title">Setting the bond degree manually </title>
     943          <para>The bond degrees are usually automatically set to fulfill the
     944          valency constraints of each bond partner. However, degrees can also be
     945          set manually for a set of selected atoms. Note that the degree is set
     946          to the given value for all bonds in between any pair of atoms within
     947          the set.</para>
     948          <programlisting>... --set-bond-degree 2</programlisting>
     949          <para>Similarly, if more than two atoms are selected, then all bonds
     950   found between any pair of these are modified.</para>
     951        </section>
    941952        <section xml:id="bond.save-bonds">
    942953          <title xml:id="bond.save-bonds.title">Saving bond information </title>

  • src/Actions/GlobalListOfActions.hpp

    r2a28cd r5cdfac  
    4141  (BondAdd) \
    4242  (BondRemove) \
     43  (BondSetDegree) \
    4344  (CommandDryRun) \
    4445  (CommandElementDb) \

  • src/Actions/Makefile.am

    r2a28cd r5cdfac  
    178178BONDACTIONSOURCE = \
    179179  Actions/BondAction/BondAddAction.cpp \
    180   Actions/BondAction/BondRemoveAction.cpp
     180  Actions/BondAction/BondRemoveAction.cpp \
     181  Actions/BondAction/BondSetDegreeAction.cpp
    181182BONDACTIONHEADER = \
    182183  Actions/BondAction/BondAddAction.hpp \
    183   Actions/BondAction/BondRemoveAction.hpp
     184  Actions/BondAction/BondRemoveAction.hpp \
     185  Actions/BondAction/BondSetDegreeAction.hpp
    184186BONDACTIONDEFS = \
    185187  Actions/BondAction/BondAddAction.def \
    186   Actions/BondAction/BondRemoveAction.def
     188  Actions/BondAction/BondRemoveAction.def \
     189  Actions/BondAction/BondSetDegreeAction.def
    187190
    188191CMDACTIONSOURCE = \

  • tests/regression/Bond/testsuite-bond.at

    r2a28cd r5cdfac  
    2828# adjacency matcher
    2929m4_include([Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at])
     30
     31# set degree
     32m4_include([Bond/SetDegree/testsuite-bond-set-degree.at])
     33m4_include([Bond/SetDegree/testsuite-bond-set-degree_multiple.at])
     34

  • tests/regression/Makefile.am

    r2a28cd r5cdfac  
    4949        $(srcdir)/Bond/Add/testsuite-bond-add.at \
    5050        $(srcdir)/Bond/Add/testsuite-bond-add_multiple.at \
     51        $(srcdir)/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at \
    5152        $(srcdir)/Bond/Remove/testsuite-bond-remove.at \
    5253        $(srcdir)/Bond/Remove/testsuite-bond-remove_multiple.at \
    53         $(srcdir)/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at \
     54        $(srcdir)/Bond/SetDegree/testsuite-bond-set-degree.at \
     55        $(srcdir)/Bond/SetDegree/testsuite-bond-set-degree_multiple.at \
    5456        $(srcdir)/Analysis/testsuite-analysis.at \
    5557        $(srcdir)/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at \
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