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NonConvexEnvelope-cholesterol-2.5.dat@ 7f1b51

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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 Candidate_v1.7.0 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 7f1b51 was a85f45, checked in by Frederik Heber <heber@…>, 14 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: 2.0 KB

Rev	Line
[bdedb1]	1	TITLE = "3D CONVEX SHELL"
	2	VARIABLES = "X" "Y" "Z" "U"
	3	ZONE T="cholesterol", N=48, E=94, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
	4	2.7188 0.956 -1.9356 7
	5	3.3535 1.0837 -0.8167 3
	6	6.9077 1.1106 0.1214 1
	7	0.3612 -3.628 1.323 0
	8	0.4884 -3.5983 -0.4521 1
	9	1.4985 -2.5112 0.5308 2
	10	-1.0035 -0.1376 -0.792 4
	11	-1.9534 -3.5752 0.5362 2
	12	-1.1883 -0.199 1.5176 4
	13	-0.7165 -1.6046 2.5129 1
	14	1.7627 -1.4479 -0.8349 4
	15	-1.003 -1.3584 -2.8848 1
	16	0.0217 -2.6629 -2.2008 1
	17	-2.8885 -1.5706 1.7543 2
	18	-2.0579 -3.6765 -1.7622 0
	19	-2.9259 -2.1146 -1.7672 0
	20	1.0353 0.1785 2.542 2
	21	1.6325 -1.3323 1.8306 3
	22	0.7271 1.177 0.3594 3
	23	1.3374 -0.2942 -2.961 2
	24	0.6036 1.0859 -2.1126 4
	25	-3.2034 -0.5041 -1.0881 3
	26	-5.1809 -1.8679 0.9687 1
	27	-4.6025 -2.4721 -0.6025 1
	28	-4.3385 -3.4329 0.8725 0
	29	3.191 1.3217 -2.8354 2
	30	-5.1673 -0.0316 0.3501 4
	31	-4.0905 0.6312 1.6028 2
	32	2.8131 1.4776 2.5103 0
	33	3.9137 2.2936 1.3739 0
	34	2.159 2.5738 1.2698 1
	35	3.6606 -0.4593 2.1396 2
	36	3.2007 -1.4419 0.7311 3
	37	-3.3002 2.3589 0.0094 4
	38	-4.377 1.6962 -1.2433 2
	39	5.2593 1.4547 -1.7445 0
	40	4.6863 2.7674 -0.6775 2
	41	5.746 -0.9031 1.204 0
	42	5.1212 -0.8867 -0.4582 1
	43	-5.2641 2.8314 1.4476 0
	44	5.2727 1.6068 1.2828 3
	45	-6.2394 4.6427 0.0632 0
	46	-4.4738 4.5591 -0.1458 0
	47	-5.5506 3.8964 -1.3985 0
	48	-6.7081 0.9923 0.6224 2
	49	-7.5442 2.5597 0.5118 0
	50	-6.8554 1.8134 -0.9499 0
	51	7.1391 2.0447 0.0264 0
	52
	53	3 36 48
	54	3 36 39
	55	3 38 39
	56	36 37 48
	57	26 36 37
	58	26 36 39
	59	1 26 39
	60	1 20 26
	61	1 11 20
	62	1 11 39
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	64	5 11 13
	65	5 6 11
	66	6 11 33
	67	11 33 39
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	74	4 10 18
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	76	17 18 32
	77	17 29 32
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	81	15 16 24
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	83	8 15 25
	84	5 8 15
	85	4 5 8
	86	5 13 15
	87	29 32 41
	88	32 38 41
	89	29 30 41
	90	3 38 41
	91	3 41 48
	92	29 30 31
	93	30 31 37
	94	30 37 41
	95	37 41 48
	96	12 16 22
	97	16 22 24
	98	22 24 27
	99	22 27 35
	100	27 35 47
	101	27 45 47
	102	23 27 45
	103	23 24 27
	104	7 12 22
	105	7 12 21
	106	7 22 35
	107	7 34 35
	108	7 21 34
	109	12 20 21
	110	20 21 26
	111	34 35 43
	112	35 43 44
	113	23 24 25
	114	45 46 47
	115	17 29 31
	116	17 19 31
	117	9 17 19
	118	9 19 34
	119	9 28 34
	120	28 34 40
	121	34 40 43
	122	40 42 43
	123	40 42 46
	124	40 45 46
	125	28 40 45
	126	23 28 45
	127	14 23 28
	128	14 23 25
	129	8 14 25
	130	8 10 14
	131	4 8 10
	132	9 10 17
	133	9 10 14
	134	9 14 28
	135	35 44 47
	136	2 31 37
	137	1 2 37
	138	1 2 31
	139	1 26 37
	140	1 21 31
	141	19 21 31
	142	1 21 26
	143	19 21 34
	144	44 46 47
	145	42 44 46
	146	42 43 44

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