Context Navigation

NonConvexEnvelope-cholesterol.dat@ 36eb4e

Visit:

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 36eb4e was 36eb4e, checked in by Frederik Heber <heber@…>, 15 years ago

Added Tesselation testsets as TESTS to molecuilder.

defs.in with functions to run the tesselations.
For each test a .xyz and .dat file is given.

Signed-off-by: Frederik Heber <heber@…>

Property mode set to 100644

File size: 1.9 KB

Line
1	TITLE = "3D CONVEX SHELL"
2	VARIABLES = "X" "Y" "Z" "U"
3	ZONE T="0- H49_ H50_ H51", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
4	19.4519 9.7871 8.0824 1
5	12.9054 5.0485 9.284 1
6	13.0326 5.0782 7.5089 3
7	14.0427 6.1653 8.4918 4
8	10.5908 5.1013 8.4972 2
9	11.3559 8.4775 9.4786 3
10	11.8277 7.0719 10.4739 1
11	14.3069 7.2286 7.1261 4
12	11.5412 7.3181 5.0762 2
13	12.5659 6.0136 5.7602 1
14	9.6557 7.1059 9.7153 2
15	10.4863 5 6.1988 0
16	9.6183 6.5619 6.1938 1
17	13.5795 8.855 10.503 3
18	14.1767 7.3442 9.7916 2
19	13.2713 9.8535 8.3204 3
20	13.8816 8.3823 5 2
21	13.1478 9.7624 5.8484 3
22	9.3408 8.1724 6.8729 3
23	7.3633 6.8086 8.9297 1
24	7.9417 6.2044 7.3585 2
25	8.2057 5.2436 8.8335 0
26	15.7352 9.9982 5.1256 1
27	8.4537 9.3077 9.5638 3
28	15.3573 10.1541 10.4713 0
29	16.4579 10.9701 9.3349 0
30	14.7032 11.2503 9.2308 2
31	16.2048 8.2172 10.1006 2
32	15.7449 7.2346 8.6921 4
33	9.244 11.0354 7.9704 5
34	8.1672 10.3727 6.7177 3
35	17.8035 10.1312 6.2165 0
36	17.2305 11.4439 7.2835 0
37	18.2902 7.7734 9.165 0
38	17.6654 7.7898 7.5028 4
39	7.2801 11.5079 9.4086 0
40	17.8169 10.2833 9.2438 2
41	6.3048 13.3192 8.0242 0
42	8.0704 13.2356 7.8152 1
43	6.9936 12.5729 6.5625 0
44	5.8361 9.6688 8.5834 2
45	5 11.2362 8.4728 0
46	5.6888 10.4899 7.0111 1
47	19.6833 10.7212 7.9874 0
48
49	1 32 44
50	1 32 35
51	32 33 44
52	1 34 35
53	23 32 35
54	23 32 33
55	26 33 44
56	1 34 37
57	29 34 35
58	17 23 35
59	18 23 33
60	26 27 33
61	26 37 44
62	1 37 44
63	28 34 37
64	28 29 34
65	4 29 35
66	17 18 23
67	8 17 35
68	18 27 33
69	25 26 27
70	25 26 37
71	25 28 37
72	15 28 29
73	2 4 29
74	3 4 35
75	9 17 18
76	8 10 17
77	3 8 35
78	16 18 27
79	14 25 27
80	14 25 28
81	14 15 28
82	2 15 29
83	2 3 4
84	9 10 17
85	9 18 31
86	3 8 10
87	16 18 30
88	16 27 30
89	14 27 30
90	7 14 15
91	2 7 15
92	2 3 5
93	9 10 12
94	9 19 31
95	18 30 31
96	3 10 12
97	6 14 30
98	6 7 14
99	2 5 7
100	3 5 12
101	9 12 13
102	9 13 19
103	13 19 31
104	30 31 39
105	6 24 30
106	6 7 24
107	5 7 11
108	5 12 22
109	12 13 21
110	13 21 31
111	27 30 39
112	31 39 40
113	24 30 36
114	7 11 24
115	5 11 22
116	12 21 22
117	21 31 43
118	31 40 43
119	40 42 43
120	41 42 43
121	21 41 43
122	20 21 41
123	20 24 41
124	24 36 41
125	36 41 42
126	36 38 42
127	38 40 42
128	38 39 40
129	36 38 39
130	30 36 39
131	27 30 39
132	11 20 24
133	11 20 22
134	20 21 22

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format