Changeset df8759
- Timestamp:
- Oct 25, 2011, 3:28:27 PM (13 years ago)
- 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:
- 4fc828
- Parents:
- 208237b
- git-author:
- Frederik Heber <heber@…> (02/11/11 22:52:53)
- git-committer:
- Frederik Heber <heber@…> (10/25/11 15:28:27)
- Location:
- tests/regression
- Files:
-
- 2 edited
- 7 moved
-
Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat (moved) (moved from tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat )
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Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat (moved) (moved from tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat )
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Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz (moved) (moved from tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz )
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Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (moved) (moved from tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at ) (1 diff)
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Analysis/DipoleCorrelation-Empty/post/emptybox_histogram.dat (moved) (moved from tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/emptybox_histogram.dat )
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Analysis/DipoleCorrelation-Empty/post/hydrogenbox_histogram.dat (moved) (moved from tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/hydrogenbox_histogram.dat )
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Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (moved) (moved from tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at ) (1 diff)
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Analysis/testsuite-analysis.at (modified) (1 diff)
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Makefile.am (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
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tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at
r208237b rdf8759 1 ### 7. angulardipole correlation - discrete angles1 ### dipole correlation - discrete angles 2 2 3 AT_SETUP([Analysis - Angulardipole correlation - same aligned])3 AT_SETUP([Analysis - dipole correlation - same aligned]) 4 4 AT_KEYWORDS([analysis correlation dipole-correlation]) 5 5 6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/ AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0) 7 7 AT_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]) 8 8 AT_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]) 9 AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/ AngularDipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat], 0, [ignore], [ignore])9 AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP 12 12 13 13 14 AT_SETUP([Analysis - Angulardipole correlation - same aligned but one])14 AT_SETUP([Analysis - dipole correlation - same aligned but one]) 15 15 AT_KEYWORDS([analysis correlation dipole-correlation]) 16 16 17 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/ AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)17 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0) 18 18 AT_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]) 19 19 AT_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-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr]) 20 20 AT_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]) 21 AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/ AngularDipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore])21 AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore]) 22 22 23 23 AT_CLEANUP -
tests/regression/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at
r208237b rdf8759 1 ### angulardipole correlation - empty1 ### dipole correlation - empty 2 2 3 AT_SETUP([Analysis - Angulardipole correlation - Empty domain])3 AT_SETUP([Analysis - dipole correlation - Empty domain]) 4 4 AT_KEYWORDS([analysis correlation dipole-correlation]) 5 5 AT_CHECK([../../molecuilder -i emptybox.xyz -o xyz --select-molecules-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}/tests/regression/Analysis/ AngularDipoleCorrelation-Empty/post/emptybox_histogram.dat], 0, [ignore], [ignore])6 AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-Empty/post/emptybox_histogram.dat], 0, [ignore], [ignore]) 7 7 AT_CLEANUP 8 8 9 AT_SETUP([Analysis - Angulardipole correlation - Domain filled with hydrogen])9 AT_SETUP([Analysis - dipole correlation - Domain filled with hydrogen]) 10 10 AT_KEYWORDS([analysis correlation dipole-correlation]) 11 11 AT_CHECK([../../molecuilder -i hydrogen.xyz -o xyz --add-atom 1 --domain-position "0,0,0"], 0, [stdout], [stderr]) 12 12 AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --fill-void hydrogen.xyz --distances "3.1,3.1,3.1" --DoRotate 0], 0, [stdout], [stderr]) 13 13 AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --select-molecules-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}/tests/regression/Analysis/ AngularDipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore])14 AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore]) 15 15 AT_CLEANUP -
tests/regression/Analysis/testsuite-analysis.at
r208237b rdf8759 16 16 m4_include(Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at) 17 17 18 # angulardipole correlation - empty19 m4_include(Analysis/ AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at)18 # dipole correlation - empty 19 m4_include(Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at) 20 20 21 # angulardipole correlation - discrete angles22 m4_include(Analysis/ AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at)21 # dipole correlation - discrete angles 22 m4_include(Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at) -
tests/regression/Makefile.am
r208237b rdf8759 33 33 $(srcdir)/Atoms/Translation/testsuite-atoms-translation.at \ 34 34 $(srcdir)/Analysis/testsuite-analysis.at \ 35 $(srcdir)/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at \ 36 $(srcdir)/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at \ 35 37 $(srcdir)/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at \ 36 38 $(srcdir)/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at \ … … 38 40 $(srcdir)/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at \ 39 41 $(srcdir)/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at \ 40 $(srcdir)/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at \41 $(srcdir)/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at \42 42 $(srcdir)/Domain/testsuite-domain.at \ 43 43 $(srcdir)/Domain/BoundInBox/testsuite-domain-bound-in-box.at \
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