Ignore:
Timestamp:
Feb 4, 2011, 6:57:41 PM (14 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:
8a957e
Parents:
f0d1f0
git-author:
Frederik Heber <heber@…> (02/02/11 12:01:01)
git-committer:
Frederik Heber <heber@…> (02/04/11 18:57:41)
Message:

Changed regression testsuite structure of Analysis.

  • all numbered test cases now have meaningful names.
  • PairCorrelation range test split off (needs its own directory anyway).
Location:
tests/regression/Analysis
Files:
1 added
1 deleted
2 edited
26 moved

Legend:

Unmodified
Added
Removed

  • tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at

    rf0d1f0 rad28ef  
    33AT_SETUP([Analysis - Angular dipole correlation - same aligned])
    44AT_KEYWORDS([analysis,correlation])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/pre/water.xyz .], 0)
     5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
    66AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
    77AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox_values.dat --bin-output-file waterbox_histogram.dat], 0, [stdout], [stderr])
    8 AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/post/$file], 0, [ignore], [ignore])
     8AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/$file], 0, [ignore], [ignore])
    99AT_CLEANUP
    1010
    1111AT_SETUP([Analysis - Angular dipole correlation - same aligned but one])
    1212AT_KEYWORDS([analysis,correlation])
    13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/pre/water.xyz .], 0)
     13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
    1414AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
    1515AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3 --select-atoms-inside-sphere 0.2 --position "5.63,5.71,5.71" --select-atoms-molecules --rotate-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
    1616AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr])
    17 AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/post/$file], 0, [ignore], [ignore])
     17AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/$file], 0, [ignore], [ignore])
    1818AT_CLEANUP

  • tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at

    rf0d1f0 rad28ef  
    1 ### 6. angular dipole correlation - empty
     1### angular dipole correlation - empty
    22
    33AT_SETUP([Analysis - Angular dipole correlation - Empty domain])
    44AT_KEYWORDS([analysis,correlation])
    55AT_CHECK([../../molecuilder -i emptybox.xyz -o xyz --select-molecule-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file emptybox_values.dat --bin-output-file emptybox_histogram.dat], 0, [ignore], [ignore])
    6 AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/6/post/$file], 0, [ignore], [ignore])
     6AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/$file], 0, [ignore], [ignore])
    77AT_CLEANUP
    88
    … …  
    1212AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --fill-void hydrogen.xyz --distances "3.1,3.1,3.1" --DoRotate 0], 0, [stdout], [stderr])
    1313AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --select-molecule-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file hydrogenbox_values.dat --bin-output-file hydrogenbox_histogram.dat], 0, [stdout], [stderr])
    14 AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/6/post/$file], 0, [ignore], [ignore])
     14AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/$file], 0, [ignore], [ignore])
    1515AT_CLEANUP

  • tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at

    rf0d1f0 rad28ef  
    1 ### 1. pair correlation analysis
     1### pair correlation analysis - range test
    22
    3 # 1. normal test
    4 AT_SETUP([Analysis - pair correlation])
    5 AT_KEYWORDS([analysis,correlation])
    6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/pre/test.conf .], 0)
    7 AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
    8 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
    9 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore])
    10 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore])
    11 AT_CLEANUP
    12 
    13 # 2. range test
    143AT_SETUP([Analysis - pair correlation range test])
    154AT_KEYWORDS([analysis,correlation])
    16 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/pre/test.conf .], 0)
     5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
    176AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])
    18 #AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
    19 AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
     7#AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
     8AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
    209AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])
    21 #AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
    22 AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
     10#AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
     11AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
    2312AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])
    24 #AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
    25 AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
     13#AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
     14AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
    2615AT_CLEANUP

  • tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at

    rf0d1f0 rad28ef  
    1 ### 3. pair correlation analysis to point
     1### pair correlation analysis to point
    22
    33AT_SETUP([Analysis - point correlation])
    44AT_KEYWORDS([analysis,correlation])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/pre/test.conf .], 0)
     5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/pre/test.conf .], 0)
    66AT_CHECK([../../molecuilder -i test.conf  -v 7 --select-all-molecules --point-correlation --elements 1 --position "10., 10., 10." --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
    77AT_CHECK([fgrep "Begin of CorrelationToPoint" stdout], 0, [ignore], [ignore])
    8 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore])
    9 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore])
     8#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/$file], 0, [ignore], [ignore])
     9AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/$file], 0, [ignore], [ignore])
    1010AT_CLEANUP

  • tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at

    rf0d1f0 rad28ef  
    1 ### 5. principal axis system
     1### principal axis system
    22
    33AT_SETUP([Analysis - Principal Axis System])

  • tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at

    rf0d1f0 rad28ef  
    1 ### 4. pair correlation analysis to surface
     1### pair correlation analysis to surface
    22
    33AT_SETUP([Analysis - surface correlation])
    44AT_KEYWORDS([analysis,correlation])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/pre/test.conf .], 0)
     5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/pre/test.conf .], 0)
    66AT_CHECK([../../molecuilder -i test.conf  -v 3 -I --select-all-molecules --unselect-molecule-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 1], 0, [stdout], [stderr])
    77AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore])
    8 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore])
    9 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore])
     8#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/$file], 0, [ignore], [ignore])
     9AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/$file], 0, [ignore], [ignore])
    1010AT_CLEANUP

  • tests/regression/Analysis/testsuite-analysis.at

    rf0d1f0 rad28ef  
    11AT_BANNER([MoleCuilder - Analysis])
    22
    3 # 1. & 2. pair correlation analysis
    4 m4_include(Analysis/testsuite-analysis-pair-correlation.at)
     3# pair correlation analysis
     4m4_include(Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at)
    55
    6 # 3. pair correlation analysis to point
    7 m4_include(Analysis/testsuite-analysis-point-correlation.at)
     6# pair correlation analysis - range test
     7m4_include(Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at)
    88
    9 # 4. pair correlation analysis to surface
    10 m4_include(Analysis/testsuite-analysis-surface-correlation.at)
     9# pair correlation analysis to point
     10m4_include(Analysis/PointCorrelation/testsuite-analysis-point-correlation.at)
    1111
    12 # 5. principal axis system
     12# pair correlation analysis to surface
     13m4_include(Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at)
     14
     15# principal axis system
    1316m4_include(Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at)
    1417
    15 # 6. angular dipole correlation - empty
    16 m4_include(Analysis/testsuite-analysis-angular-dipole-correlation-empty.at)
     18# angular dipole correlation - empty
     19m4_include(Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at)
    1720
    18 # 7. angular dipole correlation - discrete angles
    19 m4_include(Analysis/testsuite-analysis-angular-dipole-correlation-discrete-angles.at)
    20 
    21 # 8. angular dipole correlation - random distribution
    22 m4_include(Analysis/testsuite-analysis-angular-dipole-correlation-random-distribution.at)
     21# angular dipole correlation - discrete angles
     22m4_include(Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at)
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