Changeset 987145 for src


Ignore:
Timestamp:
Jun 19, 2017, 8:24:16 AM (8 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChangeBugEmailaddress, ChemicalSpaceEvaluator, EmpiricalPotential_contain_HomologyGraph_documentation, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_oldresults, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps
Children:
467b2b
Parents:
97c364
git-author:
Frederik Heber <heber@…> (03/28/17 09:33:11)
git-committer:
Frederik Heber <frederik.heber@…> (06/19/17 08:24:16)
Message:

Added four GeometryActions to convert atom positions into vectors.

  • added reverse switch to distance and plane to vector Actions.
  • InputToVector has coordinates to differentiate from position option. This eases use with CommandLineParser where option names need to be unique.
Location:
src
Files:
12 added
5 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r97c364 r987145  
    6969  (FragmentationStoreSaturatedFragment) \
    7070  (FragmentationStructuralOptimization) \
     71  (GeometryDistanceToVector) \
     72  (GeometryInputToVector) \
     73  (GeometryPlaneToVector) \
     74  (GeometryPositionToVector) \
    7175  (GraphUpdateMolecules) \
    7276  (GraphCorrectBondDegree) \

  • src/Actions/Makefile.am

    r97c364 r987145  
    6464  ${FILLACTIONSOURCE} \
    6565  ${FRAGMENTATIONACTIONSOURCE} \
     66  ${GEOMETRYACTIONSOURCE} \
    6667  ${GRAPHACTIONSOURCE} \
    6768  ${MOLECULEACTIONSOURCE} \
    … …  
    8485  ${FILLACTIONHEADER} \
    8586  ${FRAGMENTATIONACTIONHEADER} \
     87  ${GEOMETRYACTIONHEADER} \
    8688  ${GRAPHACTIONHEADER} \
    8789  ${MOLECULEACTIONHEADER} \
    … …  
    104106  ${FILLACTIONDEFS} \
    105107  ${FRAGMENTATIONACTIONDEFS} \
     108  ${GEOMETRYACTIONDEFS} \
    106109  ${GRAPHACTIONDEFS} \
    107110  ${MOLECULEACTIONDEFS} \
    … …  
    285288  Actions/FragmentationAction/StoreSaturatedFragmentAction.def \
    286289  Actions/FragmentationAction/StructuralOptimizationAction.def
     290
     291GEOMETRYACTIONSOURCE = \
     292        Actions/GeometryAction/GeometryDistanceToVectorAction.cpp \
     293        Actions/GeometryAction/GeometryInputToVectorAction.cpp \
     294        Actions/GeometryAction/GeometryPlaneToVectorAction.cpp \
     295        Actions/GeometryAction/GeometryPositionToVectorAction.cpp
     296GEOMETRYACTIONHEADER = \
     297        Actions/GeometryAction/GeometryDistanceToVectorAction.hpp \
     298        Actions/GeometryAction/GeometryInputToVectorAction.hpp \
     299        Actions/GeometryAction/GeometryPlaneToVectorAction.hpp \
     300        Actions/GeometryAction/GeometryPositionToVectorAction.hpp
     301GEOMETRYACTIONDEFS = \
     302        Actions/GeometryAction/GeometryDistanceToVectorAction.def \
     303        Actions/GeometryAction/GeometryInputToVectorAction.def \
     304        Actions/GeometryAction/GeometryPlaneToVectorAction.def \
     305        Actions/GeometryAction/GeometryPositionToVectorAction.def
    287306
    288307GRAPHACTIONSOURCE = \

  • src/UIElements/CommandLineUI/CommandLineParser.cpp

    r97c364 r987145  
    7272  shape("shape options"),
    7373  fragmentation("Fragmentation options"),
     74  geometry("Geometry options"),
    7475  graph("Graph options"),
    7576  molecule("Molecule options"),
    … …  
    9091  CmdParserLookup["shape"] = &shape;
    9192  CmdParserLookup["fragmentation"] = &fragmentation;
     93  CmdParserLookup["geometry"] = &geometry;
    9294  CmdParserLookup["graph"] = &graph;
    9395  CmdParserLookup["options"] = &options;

  • src/UIElements/CommandLineUI/CommandLineParser.hpp

    r97c364 r987145  
    6262  po::options_description shape;
    6363  po::options_description fragmentation;
     64  po::options_description geometry;
    6465  po::options_description graph;
    6566  po::options_description molecule;

  • src/UIElements/Menu/MenuDescription.cpp

    r97c364 r987145  
    6161  // put each menu into its place, "" means top level
    6262  MenuPositionMap->insert(std::make_pair("analysis",TopPosition("tools",1)));
    63   MenuPositionMap->insert(std::make_pair("atom",TopPosition("edit",1)));
    64   MenuPositionMap->insert(std::make_pair("bond",TopPosition("edit",2)));
     63  MenuPositionMap->insert(std::make_pair("atom",TopPosition("edit",2)));
     64  MenuPositionMap->insert(std::make_pair("bond",TopPosition("edit",3)));
    6565  MenuPositionMap->insert(std::make_pair("command",TopPosition("",3)));
    6666  MenuPositionMap->insert(std::make_pair("edit",TopPosition("",2)));
    6767  MenuPositionMap->insert(std::make_pair("fill",TopPosition("tools",5)));
    6868  MenuPositionMap->insert(std::make_pair("fragmentation",TopPosition("tools",3)));
     69  MenuPositionMap->insert(std::make_pair("geometry",TopPosition("edit",5)));
    6970  MenuPositionMap->insert(std::make_pair("graph",TopPosition("tools",4)));
    70   MenuPositionMap->insert(std::make_pair("molecule",TopPosition("edit",3)));
     71  MenuPositionMap->insert(std::make_pair("molecule",TopPosition("edit",4)));
    7172  MenuPositionMap->insert(std::make_pair("potential",TopPosition("tools",7)));
    72   MenuPositionMap->insert(std::make_pair("parser",TopPosition("edit",4)));
    73   MenuPositionMap->insert(std::make_pair("selection",TopPosition("edit",5)));
     73  MenuPositionMap->insert(std::make_pair("parser",TopPosition("edit",6)));
     74  MenuPositionMap->insert(std::make_pair("selection",TopPosition("edit",1)));
    7475  MenuPositionMap->insert(std::make_pair("tesselation",TopPosition("tools",2)));
    7576  MenuPositionMap->insert(std::make_pair("shape",TopPosition("tools",6)));
    … …  
    8586  MenuDescriptionsMap->insert(std::make_pair("fill","Fill"));
    8687  MenuDescriptionsMap->insert(std::make_pair("fragmentation","Fragmentation"));
     88  MenuDescriptionsMap->insert(std::make_pair("geometry","Geometry"));
    8789  MenuDescriptionsMap->insert(std::make_pair("graph","Graph"));
    8890  MenuDescriptionsMap->insert(std::make_pair("molecule","Parse files into system"));
    … …  
    103105  MenuNameMap->insert(std::make_pair("fill","Fill"));
    104106  MenuNameMap->insert(std::make_pair("fragmentation","Fragmentation"));
     107  MenuNameMap->insert(std::make_pair("geometry","Geometry"));
    105108  MenuNameMap->insert(std::make_pair("graph","Graph"));
    106109  MenuNameMap->insert(std::make_pair("molecule","Molecules"));
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