Changeset 835b53


Ignore:
Timestamp:
Mar 3, 2016, 12:48:57 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:
b6af88
Parents:
2edf77
git-author:
Frederik Heber <heber@…> (03/02/16 16:01:34)
git-committer:
Frederik Heber <heber@…> (03/03/16 12:48:57)
Message:

TESTFIX: Needed to check whether long-range capability is compiled in.

  • we check for "contains long-range information" and only then check whether the resulting forces are correct.
Location:
tests
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at

    r2edf77 r835b53  
    7373AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    7474AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    75 AT_CHECK([grep "File contains long-range information" stderr], 0, [ignore], [ignore], [
     75AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    7676        AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    7777        ])
    … …  
    8585AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    8686AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    87 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore])
     87AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
    8888AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    89 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    90 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data], 0, [ignore], [ignore])
     89AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr])
     90AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     91        AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data], 0, [ignore], [ignore])
     92        ])
    9193
    9294AT_CLEANUP
    … …  
    112114AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    113115AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    114 AT_CHECK([grep "File contains long-range information" stderr], 0, [ignore], [ignore], [
     116AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    115117        AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    116118        ])
    … …  
    124126AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    125127AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    126 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore])
     128AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr])
    127129AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    128 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore])
    129 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data], 0, [ignore], [ignore])
     130AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr])
     131AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     132        AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data], 0, [ignore], [ignore])
     133        ])
    130134
    131135AT_CLEANUP

  • tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at

    r2edf77 r835b53  
    6767AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    6868AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    69 AT_CHECK([grep "File contains long-range information" stderr], 0, [ignore], [ignore], [
     69AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    7070        AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore])
    7171        ])
    … …  
    7979AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    8080AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    81 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file], 0, [ignore], [ignore])
    82 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data], 0, [ignore], [ignore])
     81AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file], 0, [ignore], [stderr])
     82AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     83        AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data], 0, [ignore], [ignore])
     84        ])
    8385
    8486AT_CLEANUP
    … …  
    102104AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    103105AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    104 AT_CHECK([grep "File contains long-range information" stderr], 0, [ignore], [ignore], [
     106AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
    105107        AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore])
    106108        ])
    … …  
    114116AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
    115117AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    116 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file], 0, [ignore], [ignore])
    117 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data], 0, [ignore], [ignore])
     118AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file], 0, [ignore], [stderr])
     119AT_CHECK([grep "File contains long-range information but long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [
     120        AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data], 0, [ignore], [ignore])
     121        ])
    118122
    119123AT_CLEANUP
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