Changeset 5061d9


Ignore:
Timestamp:
Apr 23, 2021, 9:01:20 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, Candidate_v1.7.1, stable
Children:
0ec9f5
Parents:
cd79d0
git-author:
Frederik Heber <frederik.heber@…> (04/02/21 09:09:37)
git-committer:
Frederik Heber <frederik.heber@…> (04/23/21 21:01:20)
Message:

Added action to print selected atoms as graph6 string.

Files:
8 added
9 edited
1 moved

Legend:

Unmodified
Added
Removed

  • doc/userguide/userguide.xml

    rcd79d0 r5061d9  
    13541354        to produce all associated molecules.</para>
    13551355        </section>
     1356        <section xml:id="bond.print-selected-atoms-as-graphstring">
     1357          <title xml:id="bond.print-selected-atoms-as-graphstring.title">Print selected atoms as graph6 string</title>
     1358          <para>In the light of  the last section it would also be useful to obtain
     1359          the graph6 representation of a present set of atoms, e.g., those belonging
     1360          to a molecule. The following command will print the graph6 string to the
     1361          console for all currently present atoms.
     1362          <programlisting>--select-all-atoms \
     1363  --print-selected-atoms-as-graphstring</programlisting>
     1364          </para>
     1365        </section>
    13561366      </section>
    13571367      <section xml:id="molecule">

  • src/Actions/GlobalListOfActions.hpp

    rcd79d0 r5061d9  
    8383  (GraphDepthFirstSearch) \
    8484  (GraphDestroyAdjacency) \
     85  (GraphPrintSelectedAtomsAsGraphString) \
    8586  (GraphSubgraphDissection) \
    8687  (MoleculeBondFile) \

  • src/Actions/Makefile.am

    rcd79d0 r5061d9  
    323323  Actions/GraphAction/DepthFirstSearchAction.cpp \
    324324  Actions/GraphAction/DestroyAdjacencyAction.cpp \
     325  Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.cpp \
    325326  Actions/GraphAction/SubgraphDissectionAction.cpp \
    326327  Actions/GraphAction/UpdateMoleculesAction.cpp
    … …  
    331332  Actions/GraphAction/DepthFirstSearchAction.hpp \
    332333  Actions/GraphAction/DestroyAdjacencyAction.hpp \
     334  Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.hpp \
    333335  Actions/GraphAction/SubgraphDissectionAction.hpp \
    334336  Actions/GraphAction/UpdateMoleculesAction.hpp
    … …  
    339341  Actions/GraphAction/DepthFirstSearchAction.def \
    340342  Actions/GraphAction/DestroyAdjacencyAction.def \
     343  Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.def \
    341344  Actions/GraphAction/SubgraphDissectionAction.def \
    342345  Actions/GraphAction/UpdateMoleculesAction.def

  • src/Graph/Makefile.am

    rcd79d0 r5061d9  
    1111        Graph/CyclicStructureAnalysis.cpp \
    1212        Graph/DepthFirstSearchAnalysis.cpp \
    13         Graph/Graph6Reader.cpp
     13        Graph/Graph6Reader.cpp \
     14        Graph/Graph6Writer.cpp
    1415
    1516GRAPHHEADER = \
    … …  
    2526        Graph/DepthFirstSearchAnalysis.hpp \
    2627        Graph/Graph6Reader.hpp \
     28        Graph/Graph6Writer.hpp \
    2729        Graph/ListOfLocalAtoms.hpp
    2830

  • src/Python/Makefile.am

    rcd79d0 r5061d9  
    66        Python/getBoundingBox.cpp \
    77        Python/getDomainVolume.cpp \
     8        Python/getGraph6String.cpp \
    89        Python/getSelectedAtomElements.cpp \
    910        Python/getSelectedAtomIds.cpp \

  • src/Python/PythonScripting_impl.hpp

    rcd79d0 r5061d9  
    9090      "Waits until all currently queued actions have been processed."
    9191  );
     92  boost::python::def< std::string() >(
     93      "getGraph6String",
     94      MoleCuilder::detail::module_getGraph6String,
     95      "returns chemical graph of the current selected set of atoms as graph6 representation."
     96  );
     97  boost::python::def< std::string() >(
     98      "getElementListAsString",
     99      MoleCuilder::detail::module_getElementListAsString,
     100      "returns list of elements over the nodes of the graph of the current selected set of atoms."
     101  );
    92102  boost::python::def< MoleCuilder::detail::doubleVec() >(
    93103      "getBoundingBox",

  • src/Python/modules.hpp

    rcd79d0 r5061d9  
    1414#endif
    1515
     16#include <string>
    1617#include <vector>
    1718
    … …  
    3839double module_getSelectedMolarMass();
    3940
     41std::string module_getGraph6String();
     42std::string module_getElementListAsString();
     43
    4044} /* namespace detail */
    4145

  • tests/regression/Graph/testsuite-graph.at

    rcd79d0 r5061d9  
    3535
    3636# evaluate the chemical space of a given graph
    37 m4_include([Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at])
     37m4_include([Graph/ChemicalSpaceEvaluator/testsuite-graph-chemical-space-evaluator.at])
     38
     39# print selected atoms as graph6
     40m4_include(Graph/PrintSelectedAtomsAsGraphString/testsuite-graph-print-selected-atoms-as-graphstring.at)

  • tests/regression/Makefile.am

    rcd79d0 r5061d9  
    137137        $(srcdir)/Geometry/Remove/testsuite-geometry-remove.at \
    138138        $(srcdir)/Graph/testsuite-graph.at \
    139         $(srcdir)/Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at \
     139        $(srcdir)/Graph/ChemicalSpaceEvaluator/testsuite-graph-chemical-space-evaluator.at \
    140140        $(srcdir)/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at \
    141141        $(srcdir)/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at \
    142142        $(srcdir)/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at \
     143        $(srcdir)/Graph/PrintSelectedAtomsAsGraphString/testsuite-graph-print-selected-atoms-as-graphstring.at \
    143144        $(srcdir)/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at \
    144145        $(srcdir)/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at \
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