Changeset bdedb1 for tests/Tesselations/N_N-dimethylacetamide/4

Timestamp:

May 8, 2010, 11:33:50 AM (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, 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:

12872d, 6d789df, b9b604

Parents:

6f646d

Message:

Change of the Tesselation testsuite.

• tests C16_0Torus, cluster, round_cluster removed (they need too long and don't add much safety).
• all tests have been extended by the following radii: 1.5, 2, 2.5, 3, 3.5 and 25.
• standard tesselations for all radii added.
• diff is re-introduced but should be changed by a more sensible check (i.e. checking the tesselations not the file structure).

Signed-off-by: Frederik Heber <heber@…>

File:

• tests/Tesselations/N_N-dimethylacetamide/4/NonConvexEnvelope-N_N-dimethylacetamide.dat (moved) (moved from tests/Tesselations/N_N-dimethylacetamide/NonConvexEnvelope-N_N-dimethylacetamide.dat ) (1 diff)

tests/Tesselations/N_N-dimethylacetamide/4/NonConvexEnvelope-N_N-dimethylacetamide.dat

@@ -2 +2 @@
 VARIABLES = "X" "Y" "Z" "U"
 ZONE T="N_N-dimethylacetamide", N=11, E=18, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-6.4232 7.1074 8.3151 3
-6.5832 7.8674 9.2351 1
-7.0396 5.6639 6.0744 0
-5.394 6.2347 5.9353 0
-6.6625 6.9893 5 0
-5.7677 5.5735 9.6253 0
-6.6474 5 8.2287 0
-5 5.5562 8.0557 1
-6.845 9.5264 7.4513 1
-6.8295 9.1262 5.7504 0
-8.2529 8.8033 6.711 0
+0 0.58 2.38 3
+0.16 1.34 3.3 1
+0.6164 -0.8635 0.1393 0
+-1.0292 -0.2927 0.0002 0
+0.2393 0.4619 -0.9351 0
+-0.6555 -0.9539 3.6902 0
+0.2242 -1.5274 2.2936 0
+-1.4232 -0.9712 2.1206 1
+0.4218 2.999 1.5162 1
+0.4063 2.5988 -0.1847 0
+1.8297 2.2759 0.7759 0
 
 3 5 11
+5 10 11
+3 7 11
+2 7 11
+2 6 7
+2 9 11
+9 10 11
 3 4 5
-5 10 11
 3 4 8
+3 7 8
+6 7 8
 4 5 10
-9 10 11
-3 7 8
+4 9 10
 4 8 9
-4 9 10
-2 9 11
-3 7 11
-6 7 8
 1 8 9
 1 2 9
-2 7 11
-2 6 7
+1 2 8
 2 6 8
-1 2 8