source: tests/Tesselations/dimethyl_bromomalonate/25/NonConvexEnvelope-dimethyl_bromomalonate.dat@ ad011c

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
Last change on this file since ad011c was bdedb1, checked in by Frederik Heber <heber@…>, 15 years ago

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@…>
  • Property mode set to 100644
File size: 475 bytes
Line 
1TITLE = "3D CONVEX SHELL"
2VARIABLES = "X" "Y" "Z" "U"
3ZONE T="dimethyl_bromomalonate", N=10, E=16, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
4-0.6406 -1.6032 -0.0372 0
5-0.4729 2.3533 -0.654 0
61.4498 0.407 1.3168 0
70.3723 0.0334 -1.7037 0
8-3.142 2.5705 -0.4602 0
9-3.7944 1.6866 0.9403 0
10-2.4137 2.7904 1.149 0
113.7888 1.58 0.7156 0
124.0276 -0.1788 0.8479 0
134.6801 0.705 -0.5526 0
14
151 9 10
161 4 10
171 4 5
181 5 6
192 4 5
202 4 10
212 8 10
222 7 8
232 5 7
245 6 7
253 7 8
263 8 9
273 6 7
281 3 6
291 3 9
308 9 10
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