Changeset 708ec1 for tests


Ignore:
Timestamp:
May 7, 2016, 7:03:56 AM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
Children:
276e2f
Parents:
2082637
git-author:
Frederik Heber <heber@…> (02/29/16 17:15:34)
git-committer:
Frederik Heber <heber@…> (05/07/16 07:03:56)
Message:

Modified FitPartialChargesAction to register fitted particles with ParticleRegistry.

  • removed unused parameter "potential-file", superceded by save/parse-particle- parameters.
  • extended fit-partial-charges regression test to use save-particle-parameters.
Location:
tests
Files:
1 added
2 edited

Legend:

Unmodified
Added
Removed

  • tests/Python/AllActions/options.dat

    r2082637 r708ec1  
    146146position        "9.78 2.64 2.64"
    147147potential-charges       "1 1"
    148 potential-file  "test.potentials"
    149148potential-type  "morse"
    150149radius  "20."

  • tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at

    r2082637 r708ec1  
    2222
    2323AT_SETUP([Potential - Fit partial charges to water])
    24 AT_KEYWORDS([potential parse-homologies fit-partial-charges])
     24AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters])
    2525AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
    2626
    … …  
    3030AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$file $file], 0)
    3131AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    32 AT_CHECK([../../molecuilder --parse-homologies $file --fit-partial-charges --fragment-charges 8 1 1 --radius 1.5], 0, [stdout], [ignore])
     32AT_CHECK([../../molecuilder --parse-homologies $file --fit-partial-charges --fragment-charges 8 1 1 --radius 1.5 --save-particle-parameters water.particles], 0, [stdout], [ignore])
    3333# check that L_2 error is below 1e-6
    3434AT_CHECK([grep "L2-Norm" stdout | awk '{if ($6 > 1e1) exit 1}'], 0, [ignore], [ignore])
    3535AT_CHECK([grep "L1-Norm" stdout | awk '{if ($6 > 1e0) exit 1}'], 0, [ignore], [ignore])
    3636AT_CHECK([grep "We have fitted the following charges ( -0.73.*; 0.36.*; 0.36.*; )." stdout], 0, [ignore], [ignore])
     37AT_CHECK([diff water.particles ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/post/water.particles], 0)
    3738
    3839AT_CLEANUP
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