Changeset 7d146a for tests/Tesselations


Ignore:
Timestamp:
Jul 28, 2015, 1:42:43 PM (10 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:
f27c2c
Parents:
d4c869
git-author:
Frederik Heber <heber@…> (06/19/15 11:45:49)
git-committer:
Frederik Heber <heber@…> (07/28/15 13:42:43)
Message:

Added TriangleMatcher to safely compare tesselation .dat files.

  • is used in tests/regression Tesselations, tests/Tesselations, and has its own regression test, too.
  • added trianglematcher to testsuite dependencies.
Location:
tests/Tesselations
Files:
1 added
32 edited

Legend:

Unmodified
Added
Removed

  • tests/Tesselations/Convex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - 1_2-dimethoxyethane])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=1_2-dimethoxyethane
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at

    rd4c869 r7d146a  
    2020# this fails as with RemoveDegeneratedTriangles() atoms end up outside of surface
    2121AT_SETUP([Convex Tesselations - 1_2-dimethylbenzene])
    22 AT_KEYWORDS([tesselation convex-envelope])
     22AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2323AT_XFAIL_IF([/bin/true])
    2424
    … …  
    3434        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3535        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    36         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     36        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3737done
    3838

  • tests/Tesselations/Convex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - 2-methylcyclohexanone])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=2-methylcyclohexanone
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - N_N-dimethylacetamide])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=N_N-dimethylacetamide
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/amylose/testsuite-amylose.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - amylose])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=amylose
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/benzene/testsuite-benzene.at

    rd4c869 r7d146a  
    2020# this fails as with RemoveDegeneratedTriangles() atoms end up outside of surface
    2121AT_SETUP([Convex Tesselations - benzene])
    22 AT_KEYWORDS([tesselation convex-envelope])
     22AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2323AT_XFAIL_IF([/bin/true])
    2424
    … …  
    3434        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3535        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    36         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     36        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3737done
    3838

  • tests/Tesselations/Convex/cholesterol/testsuite-cholesterol.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - cholesterol])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=cholesterol
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/cycloheptane/testsuite-cycloheptane.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - cycloheptane])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=cycloheptane
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - dimethyl_bromomalonate])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=dimethyl_bromomalonate
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/glucose/testsuite-glucose.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - glucose])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=glucose
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/heptan/testsuite-heptan.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - heptan])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=heptan
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/isoleucine/testsuite-isoleucine.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - isoleucine])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=isoleucine
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/neohexane/testsuite-neohexane.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - neohexane])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=neohexane
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/proline/testsuite-proline.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - proline])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=proline
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/putrescine/testsuite-putrescine.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Convex Tesselations - putrescine])
    21 AT_KEYWORDS([tesselation convex-envelope])
     21AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2222
    2323mol=putrescine
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/Convex/tartaric_acid/testsuite-tartaric_acid.at

    rd4c869 r7d146a  
    2020# this fails as with RemoveDegeneratedTriangles() atoms end up outside of surface
    2121AT_SETUP([Convex Tesselations - tartaric_acid])
    22 AT_KEYWORDS([tesselation convex-envelope])
     22AT_KEYWORDS([tesselation convex-envelope trianglematcher])
    2323AT_XFAIL_IF([/bin/true])
    2424
    … …  
    3434        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3535        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    36         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     36        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3737done
    3838

  • tests/Tesselations/Makefile.am

    rd4c869 r7d146a  
    77        molecuilder.in \
    88        package.m4 \
     9        trianglematcher.in \
    910        $(srcdir)/Convex/1_2-dimethoxyethane \
    1011        $(srcdir)/Convex/1_2-dimethylbenzene \
    … …  
    102103
    103104AUTOTEST = $(AUTOM4TE) --language=autotest
    104 $(TESTSUITE): $(srcdir)/testsuite.at package.m4 $(TESTSCRIPTS)
     105$(TESTSUITE): $(srcdir)/testsuite.at molecuilder package.m4 trianglematcher $(TESTSCRIPTS)
    105106        $(AUTOTEST) -I '$(srcdir)' -o $@.tmp $@.at
    106107        mv $@.tmp $@

  • tests/Tesselations/NonConvex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - 1_2-dimethoxyethane])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=1_2-dimethoxyethane
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - 1_2-dimethylbenzene])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=1_2-dimethylbenzene
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - 2-methylcyclohexanone])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=2-methylcyclohexanone
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - N_N-dimethylacetamide])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=N_N-dimethylacetamide
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/benzene/testsuite-benzene.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - benzene])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=benzene
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/cholesterol/testsuite-cholesterol.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - cholesterol])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=cholesterol
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/cycloheptane/testsuite-cycloheptane.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - cycloheptane])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=cycloheptane
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - dimethyl_bromomalonate])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=dimethyl_bromomalonate
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/glucose/testsuite-glucose.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - glucose])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=glucose
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/heptan/testsuite-heptan.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - heptan])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=heptan
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/isoleucine/testsuite-isoleucine.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - isoleucine])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=isoleucine
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/neohexane/testsuite-neohexane.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - neohexane])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=neohexane
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/proline/testsuite-proline.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - proline])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=proline
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/putrescine/testsuite-putrescine.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - putrescine])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=putrescine
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636

  • tests/Tesselations/NonConvex/tartaric_acid/testsuite-tartaric_acid.at

    rd4c869 r7d146a  
    1919
    2020AT_SETUP([Non-convex Tesselations - tartaric_acid])
    21 AT_KEYWORDS([tesselation non-convex-envelope])
     21AT_KEYWORDS([tesselation non-convex-envelope trianglematcher])
    2222
    2323mol=tartaric_acid
    … …  
    3232        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/NonConvex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
    3333        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
    34         AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
     34        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
    3535done
    3636
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