source: tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-1.5.dat@ 3f6aac

Action_Thermostats Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 3f6aac was 33ee99, checked in by Frederik Heber <heber@…>, 10 years ago

TESTS: Extended Tesselations tests to convex case.

  • moved all present tests to NonConvex folder, added same set but including amylose in Convex folder.
  • Property mode set to 100644
File size: 831 bytes
Line 
1TITLE = "3D CONVEX SHELL"
2VARIABLES = "X" "Y" "Z" "U"
3ZONE T="tartaric_acid", N=16, E=44, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
40.4795 0.2278 -0.5961 12
5-0.4795 0.2278 0.5961 12
61.9014 0.2278 -0.0969 10
70.2532 -0.939 -1.3895 5
8-1.9014 0.2278 0.0969 10
9-0.2532 -0.939 1.3894 5
102.6448 -0.6784 -0.3905 3
112.3422 1.2345 0.6738 4
12-2.6447 -0.6784 0.3905 2
13-2.3422 1.2345 -0.6738 3
140.3069 1.1178 -1.2012 6
15-0.3069 1.1177 1.2013 6
160.4163 -1.7017 -0.8178 1
17-0.4162 -1.7017 0.8178 1
183.2546 1.2345 0.9941 3
19-3.2546 1.2345 -0.994 1
20
213 7 15
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243 8 15
253 8 12
262 3 12
272 6 12
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302 5 12
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325 6 9
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562 4 5
574 13 14
585 10 12
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612 10 11
621 8 11
631 11 12
641 8 12
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