source: tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-1.5.dat@ a85f45

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 a85f45 was a85f45, checked in by Frederik Heber <heber@…>, 13 years ago

Rewrote tests/Tesselations with autotest test driver.

  • this made the whole tests a lot easier (and working with distcheck hopefully, too).
  • Property mode set to 100644
File size: 1.1 KB
Line 
1TITLE = "3D CONVEX SHELL"
2VARIABLES = "X" "Y" "Z" "U"
3ZONE T="2-methylcyclohexanone", N=20, E=66, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
42.1538 -0.9828 -0.0592 9
50.7532 -0.6233 0.4408 9
60.4585 0.8269 0.1271 13
7-0.2867 -1.4963 -0.2695 10
81.3238 1.5584 -0.2904 3
9-0.9481 1.3372 0.3495 12
10-1.6911 -1.0384 0.1276 9
11-1.9262 0.3931 -0.3574 9
122.8899 -0.3488 0.435 3
132.3635 -2.028 0.168 3
142.2058 -0.8277 -1.1369 3
150.6964 -0.7839 1.5174 5
16-0.1649 -1.4016 -1.3485 5
17-0.1477 -2.5373 0.0223 4
18-1.1657 1.3573 1.4173 5
19-1.0433 2.3407 -0.0654 6
20-2.4294 -1.7002 -0.3251 4
21-1.7907 -1.0743 1.2124 3
22-2.9493 0.6912 -0.128 4
23-1.7656 0.443 -1.4344 5
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