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NonConvexEnvelope-cholesterol-2.5.dat@ 02ce36

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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 02ce36 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: 2.0 KB

Line
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
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126	23 28 45
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128	14 23 25
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130	8 10 14
131	4 8 10
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133	9 10 14
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135	35 44 47
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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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