Action_Thermostats
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
|
Last change
on this file since 3f6aac was 33ee99, checked in by Frederik Heber <heber@…>, 10 years ago |
|
TESTS: Extended Tesselations tests to convex case.
- moved all present tests to NonConvex folder, added same set but including
amylose in Convex folder.
|
-
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="cholesterol", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 6.9077 1.1106 0.1214 1
|
|---|
| 5 | 0.3612 -3.628 1.323 0
|
|---|
| 6 | 0.4884 -3.5983 -0.4521 1
|
|---|
| 7 | 1.4985 -2.5112 0.5308 2
|
|---|
| 8 | -1.9534 -3.5752 0.5362 2
|
|---|
| 9 | -1.1883 -0.199 1.5176 3
|
|---|
| 10 | -0.7165 -1.6046 2.5129 1
|
|---|
| 11 | 1.7627 -1.4479 -0.8349 4
|
|---|
| 12 | -1.003 -1.3584 -2.8848 2
|
|---|
| 13 | 0.0217 -2.6629 -2.2008 1
|
|---|
| 14 | -2.8885 -1.5706 1.7543 2
|
|---|
| 15 | -2.0579 -3.6765 -1.7622 0
|
|---|
| 16 | -2.9259 -2.1146 -1.7672 0
|
|---|
| 17 | 1.0353 0.1785 2.542 1
|
|---|
| 18 | 1.6325 -1.3323 1.8306 3
|
|---|
| 19 | 0.7271 1.177 0.3594 6
|
|---|
| 20 | 1.3374 -0.2942 -2.961 2
|
|---|
| 21 | 0.6036 1.0859 -2.1126 3
|
|---|
| 22 | -3.2034 -0.5041 -1.0881 3
|
|---|
| 23 | -5.1809 -1.8679 0.9687 1
|
|---|
| 24 | -4.6025 -2.4721 -0.6025 3
|
|---|
| 25 | -4.3385 -3.4329 0.8725 0
|
|---|
| 26 | 3.191 1.3217 -2.8354 1
|
|---|
| 27 | -4.0905 0.6312 1.6028 3
|
|---|
| 28 | 2.8131 1.4776 2.5103 0
|
|---|
| 29 | 3.9137 2.2936 1.3739 0
|
|---|
| 30 | 2.159 2.5738 1.2698 2
|
|---|
| 31 | 3.6606 -0.4593 2.1396 2
|
|---|
| 32 | 3.2007 -1.4419 0.7311 3
|
|---|
| 33 | -3.3002 2.3589 0.0094 5
|
|---|
| 34 | -4.377 1.6962 -1.2433 3
|
|---|
| 35 | 5.2593 1.4547 -1.7445 0
|
|---|
| 36 | 4.6863 2.7674 -0.6775 0
|
|---|
| 37 | 5.746 -0.9031 1.204 0
|
|---|
| 38 | 5.1212 -0.8867 -0.4582 1
|
|---|
| 39 | -5.2641 2.8314 1.4476 0
|
|---|
| 40 | 5.2727 1.6068 1.2828 2
|
|---|
| 41 | -6.2394 4.6427 0.0632 0
|
|---|
| 42 | -4.4738 4.5591 -0.1458 0
|
|---|
| 43 | -5.5506 3.8964 -1.3985 0
|
|---|
| 44 | -6.7081 0.9923 0.6224 2
|
|---|
| 45 | -7.5442 2.5597 0.5118 0
|
|---|
| 46 | -6.8554 1.8134 -0.9499 1
|
|---|
| 47 | 7.1391 2.0447 0.0264 0
|
|---|
| 48 |
|
|---|
| 49 | 1 32 44
|
|---|
| 50 | 1 32 35
|
|---|
| 51 | 1 34 35
|
|---|
| 52 | 23 32 35
|
|---|
| 53 | 17 23 35
|
|---|
| 54 | 8 17 35
|
|---|
| 55 | 8 10 17
|
|---|
| 56 | 3 8 10
|
|---|
| 57 | 3 4 8
|
|---|
| 58 | 4 8 29
|
|---|
| 59 | 8 29 35
|
|---|
| 60 | 29 34 35
|
|---|
| 61 | 2 3 4
|
|---|
| 62 | 28 29 34
|
|---|
| 63 | 15 28 29
|
|---|
| 64 | 4 15 29
|
|---|
| 65 | 2 4 15
|
|---|
| 66 | 2 7 15
|
|---|
| 67 | 7 14 15
|
|---|
| 68 | 14 15 28
|
|---|
| 69 | 14 25 28
|
|---|
| 70 | 25 28 37
|
|---|
| 71 | 28 34 37
|
|---|
| 72 | 25 26 37
|
|---|
| 73 | 1 34 37
|
|---|
| 74 | 1 37 44
|
|---|
| 75 | 25 26 27
|
|---|
| 76 | 26 27 33
|
|---|
| 77 | 26 33 44
|
|---|
| 78 | 26 37 44
|
|---|
| 79 | 14 25 27
|
|---|
| 80 | 6 14 27
|
|---|
| 81 | 6 16 27
|
|---|
| 82 | 6 16 30
|
|---|
| 83 | 16 27 30
|
|---|
| 84 | 16 27 30
|
|---|
| 85 | 16 18 30
|
|---|
| 86 | 16 18 27
|
|---|
| 87 | 6 24 30
|
|---|
| 88 | 24 30 36
|
|---|
| 89 | 30 36 39
|
|---|
| 90 | 18 27 33
|
|---|
| 91 | 18 23 33
|
|---|
| 92 | 36 38 39
|
|---|
| 93 | 36 38 42
|
|---|
| 94 | 36 41 42
|
|---|
| 95 | 24 36 41
|
|---|
| 96 | 20 24 41
|
|---|
| 97 | 11 20 24
|
|---|
| 98 | 11 20 22
|
|---|
| 99 | 5 11 22
|
|---|
| 100 | 5 7 11
|
|---|
| 101 | 2 5 7
|
|---|
| 102 | 7 11 24
|
|---|
| 103 | 6 7 24
|
|---|
| 104 | 6 7 14
|
|---|
| 105 | 18 30 31
|
|---|
| 106 | 30 31 39
|
|---|
| 107 | 31 39 40
|
|---|
| 108 | 9 18 31
|
|---|
| 109 | 9 17 18
|
|---|
| 110 | 17 18 23
|
|---|
| 111 | 9 19 31
|
|---|
| 112 | 9 13 19
|
|---|
| 113 | 13 19 21
|
|---|
| 114 | 19 21 31
|
|---|
| 115 | 21 31 43
|
|---|
| 116 | 31 40 43
|
|---|
| 117 | 9 12 13
|
|---|
| 118 | 9 10 12
|
|---|
| 119 | 9 10 17
|
|---|
| 120 | 12 13 21
|
|---|
| 121 | 12 21 22
|
|---|
| 122 | 5 12 22
|
|---|
| 123 | 3 5 12
|
|---|
| 124 | 2 3 5
|
|---|
| 125 | 3 10 12
|
|---|
| 126 | 21 41 43
|
|---|
| 127 | 20 21 41
|
|---|
| 128 | 20 21 22
|
|---|
| 129 | 41 42 43
|
|---|
| 130 | 32 33 44
|
|---|
| 131 | 23 32 33
|
|---|
| 132 | 40 42 43
|
|---|
| 133 | 38 40 42
|
|---|
| 134 | 38 39 40
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
