Ignore:
Timestamp:
Sep 14, 2016, 6:42:53 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, 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, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, 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, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
Children:
ec1aae
Parents:
b839fb
git-author:
Frederik Heber <heber@…> (03/10/16 15:34:11)
git-committer:
Frederik Heber <heber@…> (09/14/16 18:42:53)
Message:

ExportGraph_ToJobs::operator() now calculates a specific level for each fragment.

  • this is based on a set maximum mesh width that would still be acceptable.
  • added unit test on introduced static helper functions for ExportGraph_ToJobs.
  • added assert to make sure desired_level is never negative.
  • we check that conditions are met for resulting level inside getGridExtentsForGivenBoundingBox().
  • added extensive explanation.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Fragmentation/Exporters/unittests/Makefile.am

    rb839fb r160ad7  
    33
    44FRAGMENTATIONEXPORTERSSOURCES = \
     5        ../Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.cpp \
    56        ../Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.cpp \
    67        ../Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp \
     
    910
    1011FRAGMENTATIONEXPORTERSTESTSHEADERS = \
     12        ../Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.hpp \
    1113        ../Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.hpp \
    1214        ../Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.hpp \
     
    1618
    1719FRAGMENTATIONEXPORTERSTESTS = \
     20        ExportGraph_ToJobsUnitTest \
    1821        HydrogenPoolUnitTest \
    1922        SaturatedFragmentUnitTest \
     
    3134        ${CodePatterns_LIBS} \
    3235        $(BOOST_LIB)
     36
     37ExportGraph_ToJobsUnitTest_SOURCES = \
     38        ../Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.cpp \
     39        ../Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.hpp
     40ExportGraph_ToJobsUnitTest_LDADD = \
     41        ../libMolecuilderUI.la \
     42        ../libMolecuilderFragmentationSetValues.la \
     43        ${ALLLIBS}
    3344
    3445HydrogenPoolUnitTest_SOURCES = \
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