Changeset 50d49d for tests/GuiChecks


Ignore:
Timestamp:
Feb 28, 2016, 5:59:42 PM (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_BoundInBox_CenterInBox_MoleculeActions, 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:
b9d387
Parents:
0824dd
git-author:
Frederik Heber <heber@…> (02/13/16 10:59:21)
git-committer:
Frederik Heber <heber@…> (02/28/16 17:59:42)
Message:

FIX: Renamed FitParticleCharges -> FitPartialCharges.

  • fitting partial charges is much clearer and the proper word for the action, also the class that does all the work is called PartialNucleiChargeFitter.
  • all files, all classes.
  • also renamed fit-particle-charges -> fit-partial-charges, also all files, within all tests and the command itself.
Location:
tests/GuiChecks
Files:
2 edited
1 moved

Legend:

Unmodified
Added
Removed

  • tests/GuiChecks/Makefile.am

    r0824dd r50d49d  
    150150        $(srcdir)/./RandomNumbers/Distribution/testsuite-set-random-number-distribution.at \
    151151        $(srcdir)/./Potential/testsuite-potential.at \
    152         $(srcdir)/./Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at \
     152        $(srcdir)/./Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at \
    153153        $(srcdir)/./Potential/FitPotential/testsuite-potential-fit-potential.at \
    154154        $(srcdir)/./Bond/Add/testsuite-bond-add.at \

  • tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at

    r0824dd r50d49d  
    2222
    2323AT_SETUP([Potential - Fit particle charges to water])
    24 AT_KEYWORDS([potential parse-homologies fit-particle-charges])
    25 AT_SKIP_IF([../../molecuilder --help fit-particle-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
     24AT_KEYWORDS([potential parse-homologies fit-partial-charges])
     25AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
    2626
    2727# homology file created with water.pdb and as follows:
    2828# molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat
    2929file=homology_grid.dat
    30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitParticleCharges/pre/$file $file], 0)
     30AT_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 --dry-run --parse-homologies $file --fit-particle-charges --potential-file water.particles --fragment-charges 8 1 1 --radius 1.5 --no-dry-run --store-session session-potential-fit-particle-charges.py --session-type python], 0, [stdout], [ignore])
    33 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-particle-charges.py >session-potential-fit-particle-charges_new.py], 0, [ignore], [ignore])
    34 AT_CHECK([../../molecuilderguitest session-potential-fit-particle-charges_new.py], 0, [stdout], [ignore])
     32AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --fit-partial-charges --potential-file water.particles --fragment-charges 8 1 1 --radius 1.5 --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore])
     33AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-partial-charges.py >session-potential-fit-partial-charges_new.py], 0, [ignore], [ignore])
     34AT_CHECK([../../molecuilderguitest session-potential-fit-partial-charges_new.py], 0, [stdout], [ignore])
    3535# check that L_2 error is below 1e-6
    3636

  • tests/GuiChecks/Potential/testsuite-potential.at

    r0824dd r50d49d  
    2323
    2424# fitting particle charges to fragment results
    25 m4_include([Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at])
     25m4_include([Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at])
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