Changeset 967b3c for tests/regression


Ignore:
Timestamp:
Feb 4, 2011, 7:11:51 PM (15 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:
b9bfa6
Parents:
70269a
git-author:
Frederik Heber <heber@…> (02/02/11 13:39:15)
git-committer:
Frederik Heber <heber@…> (02/04/11 19:11:51)
Message:

Changed regression testsuite structure of Molecules.

Location:
tests/regression
Files:
14 added
1 deleted
3 edited
37 moved

Legend:

Unmodified
Added
Removed

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

    r70269a r967b3c  
    1313AT_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])
    15 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-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
     15AT_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])
    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])
    1717AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/$file], 0, [ignore], [ignore])

  • tests/regression/Makefile.am

    r70269a r967b3c  
    4343        $(srcdir)/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at \
    4444        $(srcdir)/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at \
    45         $(srcdir)/testsuite-molecules.at \
     45        $(srcdir)/Molecules/testsuite-molecules.at \
     46        $(srcdir)/Molecules/BondFile/testsuite-molecules-bond-file.at \
     47        $(srcdir)/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at \
     48        $(srcdir)/Molecules/SaveBonds/testsuite-molecules-save-bonds.at \
     49        $(srcdir)/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at \
     50        $(srcdir)/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at \
     51        $(srcdir)/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at \
     52        $(srcdir)/Molecules/Translation/testsuite-molecules-translation.at \
     53        $(srcdir)/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at \
     54        $(srcdir)/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at \
     55        $(srcdir)/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at \
     56        $(srcdir)/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at \
     57        $(srcdir)/Molecules/Copy/testsuite-molecules-copy-molecule.at \
    4658        $(srcdir)/testsuite-simple_configuration.at \
    4759        $(srcdir)/RandomNumbers/testsuite-randomnumbers.at \

  • tests/regression/testsuite.at

    r70269a r967b3c  
    3030m4_include(Graph/testsuite-graph.at)
    3131
    32 m4_include(testsuite-molecules.at)
     32m4_include(Molecules/testsuite-molecules.at)
    3333
    3434m4_include(Fragmentation/testsuite-fragmentation.at)
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