Ignore:
Timestamp:
Nov 11, 2016, 2:25:36 PM (8 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, 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, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
Children:
f45a91
Parents:
f5dbea
git-author:
Frederik Heber <heber@…> (10/08/16 07:56:22)
git-committer:
Frederik Heber <heber@…> (11/11/16 14:25:36)
Message:

Converted filterArguments... into faster filter, renamed other to ..ByBindingModel.

  • there are now two filters: One filters by list of particles types and is meant for simple pair potentials. The other one filters (and reorders) by the binding model. This takes more computation time but is required for more complex potentials.
  • TESTFIX: This allows morse and harmonic pair potentials tests to pass again, removed XFAIL from the corresponding regression tests.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp

    rf5dbea r1155ba  
    257257{
    258258  FunctionModel::filter_t returnfunction =
    259       boost::bind(&Extractors::reorderArgumentsByParticleTypes,
    260         boost::bind(&Extractors::filterArgumentsByParticleTypes,
    261             _2, _1,
    262           boost::cref(getParticleTypes()), boost::cref(getBindingModel())),
    263         _1,
     259      boost::bind(&Extractors::filterArgumentsByBindingModel,
     260        _2, _1,
    264261        boost::cref(getParticleTypes()), boost::cref(getBindingModel())
    265262      );
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