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NonConvexEnvelope-cholesterol-1.5.dat@ b75386

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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 b75386 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: 3.7 KB

Rev	Line
[bdedb1]	1	TITLE = "3D CONVEX SHELL"
	2	VARIABLES = "X" "Y" "Z" "U"
	3	ZONE T="cholesterol", N=74, E=220, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
	4	0.5233 -2.9918 0.4529 3
	5	-0.5691 -1.9223 0.3925 3
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	7	-1.9207 -2.5721 0.1108 9
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	9	1.1055 -0.5783 -0.8354 9
	10	-0.7624 -1.9351 -1.9917 9
	11	-3.0507 -1.716 0.6863 3
	12	-2.03 -2.6378 -1.4329 9
	13	0.9499 -0.4944 1.6888 3
	14	1.3301 0.2716 0.4281 6
	15	1.3697 0.3126 -2.0561 12
	16	-3.0696 -0.3571 -0.0164 3
	17	-4.3894 -2.4231 0.4654 9
	18	2.8009 0.66 0.5172 7
	19	2.7188 0.956 -1.9356 7
	20	-4.2243 0.4842 0.5311 6
	21	2.931 1.8358 1.4876 9
	22	3.3535 1.0837 -0.8167 13
	23	3.6417 -0.4977 1.0504 7
	24	-4.2432 1.8431 -0.1716 11
	25	4.7486 1.6873 -0.8101 3
	26	5.0694 -0.398 0.5148 9
	27	-5.3979 2.6844 0.3759 3
	28	5.5016 1.0566 0.3701 6
	29	-5.4168 4.0434 -0.3268 12
	30	-6.7216 1.9604 0.1218 12
	31	6.9077 1.1106 0.1214 3
	32	0.3612 -3.628 1.323 2
	33	0.4884 -3.5983 -0.4521 3
	34	1.4985 -2.5112 0.5308 3
	35	-1.0035 -0.1376 -0.792 7
	36	-1.9534 -3.5752 0.5362 3
	37	-1.1883 -0.199 1.5176 5
	38	-0.7165 -1.6046 2.5129 3
	39	1.7627 -1.4479 -0.8349 6
	40	-1.003 -1.3584 -2.8848 4
	41	0.0217 -2.6629 -2.2008 2
	42	-2.8885 -1.5706 1.7543 4
	43	-2.0579 -3.6765 -1.7622 4
	44	-2.9259 -2.1146 -1.7672 6
	45	1.0353 0.1785 2.542 6
	46	1.6325 -1.3323 1.8306 3
	47	0.7271 1.177 0.3594 10
	48	1.3374 -0.2942 -2.961 7
	49	0.6036 1.0859 -2.1126 4
	50	-2.1265 0.1587 0.1647 3
	51	-3.2034 -0.5041 -1.0881 5
	52	-5.1809 -1.8679 0.9687 5
	53	-4.6025 -2.4721 -0.6025 3
	54	-4.3385 -3.4329 0.8725 4
	55	3.191 1.3217 -2.8354 3
	56	-5.1673 -0.0316 0.3501 4
	57	-4.0905 0.6312 1.6028 5
	58	2.8131 1.4776 2.5103 3
	59	3.9137 2.2936 1.3739 6
	60	2.159 2.5738 1.2698 6
	61	3.6606 -0.4593 2.1396 3
	62	3.2007 -1.4419 0.7311 5
	63	-3.3002 2.3589 0.0094 3
	64	-4.377 1.6962 -1.2433 3
	65	5.2593 1.4547 -1.7445 3
	66	4.6863 2.7674 -0.6775 2
	67	5.746 -0.9031 1.204 6
	68	5.1212 -0.8867 -0.4582 5
	69	-5.2641 2.8314 1.4476 3
	70	5.2727 1.6068 1.2828 5
	71	-6.2394 4.6427 0.0632 5
	72	-4.4738 4.5591 -0.1458 6
	73	-5.5506 3.8964 -1.3985 5
	74	-6.7081 0.9923 0.6224 5
	75	-7.5442 2.5597 0.5118 5
	76	-6.8554 1.8134 -0.9499 4
	77	7.1391 2.0447 0.0264 0
	78
	79	28 62 74
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	292	30 38 40
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	298	61 70 73

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