Changeset 4782599 for tests/regression/Analysis

Timestamp:

Feb 3, 2011, 9:51:19 AM (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:

1f91f4

Parents:

b25fa3

git-author:

Frederik Heber <heber@…> (01/03/11 08:58:54)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:51:19)

Message:

FIX: new regression test for PrincipalAxisSystemAction is prone to numerical instability.

• if we test for 0, 1e-17 is not a match ...
• renamed former subfolder 5 to PrincipalAxisSystem according to new naming scheme.
• Action also now solves for the eigen system of the 3x3 inertia tensor and prints eigenvalues.

Location:

tests/regression/Analysis

Files:

• PrincipalAxisSystem/pre/water.xyz (moved) (moved from tests/regression/Analysis/5/pre/water.xyz )
• PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (moved) (moved from tests/regression/Analysis/testsuite-analysis-principal-axis-system.at ) (1 diff)
• testsuite-analysis.at (modified) (1 diff)

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

@@ -3 +3 @@
 AT_SETUP([Analysis - Principal Axis System])
 AT_KEYWORDS([analysis,correlation])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/water.xyz .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PrincipalAxisSystem/pre/water.xyz .], 0)
 AT_CHECK([../../molecuilder -i water.xyz -v 3 --select-all-molecules --principal-axis-system], 0, [stdout], [stderr])
-AT_CHECK([fgrep "0.512674; 0; 0" stdout], 0, [ignore], [ignore])
-AT_CHECK([fgrep "0; 1.54301; 0" stdout], 0, [ignore], [ignore])
-AT_CHECK([fgrep "0; 0; 1.03033" stdout], 0, [ignore], [ignore])
+AT_CHECK([egrep " with eigenvalues.*0.512674" stdout], 0, [ignore], [ignore])
+AT_CHECK([egrep " with eigenvalues.*1.03033" stdout], 0, [ignore], [ignore])
+AT_CHECK([egrep " with eigenvalues.*1.54301" stdout], 0, [ignore], [ignore])
 AT_CLEANUP

tests/regression/Analysis/testsuite-analysis.at

@@ -11 +11 @@
 
 # 5. principal axis system
-m4_include(Analysis/testsuite-analysis-principal-axis-system.at)
+m4_include(Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at)
 
 # 6. angular dipole correlation - empty