Changeset 80ca29 for tests


Ignore:
Timestamp:
Apr 6, 2012, 11:44:51 AM (13 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:
531f27
Parents:
72e4c95
git-author:
Frederik Heber <heber@…> (04/05/12 15:42:12)
git-committer:
Frederik Heber <heber@…> (04/06/12 11:44:51)
Message:

Added regression test Filling/RegularGrid with and without a tesselated surface.

Location:
tests/regression
Files:
7 added
2 deleted
4 edited
1 moved

Legend:

Unmodified
Added
Removed

  • tests/regression/Filling/RegularGrid/pre/water.data

    r72e4c95 r80ca29  
    1 # ATOMDATA      Id      type    x=3     neighbors=4
    2 1       OW      0       0       0       2       3       0       0       
    3 2       HW      0.759   0       0.504   1       0       0       0       
    4 3       HW      0.759   0       -0.504  1       0       0       0       
     1# ATOMDATA      Id      name    resName chainID x=3     type    neighbors=4     charge
     21       OW      TIP3    0       0       0       0       OW      2       3       0       0       -0.834
     32       HW      TIP3    0       0.759   0       0.504   HW      1       0       0       0       0.417
     43       HW      TIP3    0       0.759   0       -0.504  HW      1       0       0       0       0.417

  • tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at

    r72e4c95 r80ca29  
    11### fill regular grid
    22
    3 AT_SETUP([Molecules - Fill regular grid])
    4 AT_KEYWORDS([molecules filling fill-regular-grid add-empty-boundary])
     3AT_SETUP([Filling - Fill regular grid])
     4AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
    55
    6 file=tensid.data
    7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.data $file], 0)
    8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.potentials .], 0)
     6file=solved_single_sles.data
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
    98AT_CHECK([chmod u+w $file], 0)
    10 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --add-empty-boundary "10,10,10" --load water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "33,33,33" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance 3.1], 0, [stdout], [stderr])
    11 AT_CHECK([grep "194 out of 194 returned true from predicate" stdout], 0, [ignore], [ignore])
    12 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/tensid.data], 0, [ignore], [ignore])
     9AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,5,11" --mesh-offset "0.5,0.5,0.5" --min-distance 3.1], 0, [stdout], [stderr])
     10AT_CHECK([grep "222 out of 275 returned true from predicate" stdout], 0, [ignore], [ignore])
     11AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
    1312
    1413AT_CLEANUP
    1514
    1615
    17 AT_SETUP([Molecules - Fill regular grid with Undo])
    18 AT_KEYWORDS([molecules filling fill-regular-grid undo])
     16AT_SETUP([Filling - Fill regular grid with Undo])
     17AT_KEYWORDS([filling fill-regular-grid undo])
    1918
    20 file=tensid.data
    21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.data $file], 0)
    22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.potentials .], 0)
     19file=solved_single_sles.data
     20AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
    2321AT_CHECK([chmod u+w $file], 0)
    24 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --add-empty-boundary "10,10,10" --load water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "33,33,33" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance 3.1 --undo], 0, [stdout], [stderr])
    25 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/$file], 0, [ignore], [ignore])
     22AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,5,11" --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo], 0, [stdout], [stderr])
     23AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/single_sles-undo.data], 0, [ignore], [ignore])
    2624
    2725AT_CLEANUP
    2826
    2927
    30 AT_SETUP([Molecules - Fill regular grid with Redo])
    31 AT_KEYWORDS([molecules filling fill-regular-grid redo])
     28AT_SETUP([Filling - Fill regular grid with Redo])
     29AT_KEYWORDS([filling fill-regular-grid redo])
    3230
    33 file=tensid.data
    34 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.data $file], 0)
    35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.potentials .], 0)
     31file=solved_single_sles.data
     32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
    3633AT_CHECK([chmod u+w $file], 0)
    37 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --add-empty-boundary "10,10,10" --load water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "33,33,33" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance 3.1 --undo --redo], 0, [stdout], [stderr])
    38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/tensid.data], 0, [ignore], [ignore])
     34AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,5,11" --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --redo], 0, [stdout], [stderr])
     35AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
    3936
    4037AT_CLEANUP

  • tests/regression/Filling/testsuite-filling.at

    r72e4c95 r80ca29  
    1818# fill regular grid
    1919m4_include([Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at])
     20m4_include([Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at])
    2021

  • tests/regression/Makefile.am

    r72e4c95 r80ca29  
    6262        $(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
    6363        $(srcdir)/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at \
     64        $(srcdir)/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at \
    6465        $(srcdir)/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at \
    6566        $(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at \
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