source: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-25.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: 615 bytes
RevLine 
[bdedb1]1TITLE = "3D CONVEX SHELL"
2VARIABLES = "X" "Y" "Z" "U"
3ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
40 0 0 0
5-5.36 2.98 0.12 0
60.3728 0.5922 -0.7144 0
70.2371 -0.9511 -0.198 0
8-1.8305 -0.4915 0.8105 0
9-1.8489 -0.1433 -0.9073 1
10-1.5967 2.1641 -0.5283 1
11-1.2621 1.9127 1.1903 0
12-3.4106 2.166 1.6173 0
13-3.785 0.778 0.5832 1
14-4.0792 2.2039 -1.2964 1
15-3.4614 3.5894 -0.4167 0
16-5.8857 2.1323 0.1908 0
17-5.8057 3.5953 -0.5302 0
18
193 4 6
203 6 11
213 7 11
227 11 12
2311 12 14
246 11 13
2511 13 14
266 10 13
275 6 10
284 5 6
297 8 12
303 7 8
318 9 12
329 12 14
332 9 14
342 9 13
352 13 14
369 10 13
375 9 10
385 8 9
394 5 8
401 4 8
411 3 8
421 3 4
Note: See TracBrowser for help on using the repository browser.