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
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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.
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-
Property mode
set to
100644
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File size:
873 bytes
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| [bdedb1] | 1 | TITLE = "3D CONVEX SHELL"
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| 2 | VARIABLES = "X" "Y" "Z" "U"
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| 3 | ZONE T="dimethyl_bromomalonate", N=17, E=46, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | 0.1684 0.0862 -0.6343 9
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| 5 | -0.782 1.223 -0.3596 7
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| 6 | 1.4571 0.3173 0.1119 7
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| 7 | -0.6406 -1.6032 -0.0372 2
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| 8 | -1.9718 0.9798 0.2121 6
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| 9 | -0.4729 2.3533 -0.654 3
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| 10 | 2.6131 0.4236 -0.5619 6
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| 11 | 1.4498 0.407 1.3168 2
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| 12 | -2.8875 2.0751 0.4768 9
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| 13 | 3.8548 0.6463 0.1571 9
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| 14 | 0.3723 0.0334 -1.7037 5
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| 15 | -3.142 2.5705 -0.4602 2
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| 16 | -3.7944 1.6866 0.9403 4
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| 17 | -2.4137 2.7904 1.149 3
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| 18 | 3.7888 1.58 0.7156 3
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| 19 | 4.0276 -0.1788 0.8479 3
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| 20 | 4.6801 0.705 -0.5526 6
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