Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
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_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4c648a 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:
635 bytes
|
| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
|
|---|
| 3 | ZONE T="tartaric_acid", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 1.9014 0.2278 -0.0969 4
|
|---|
| 5 | 0.2532 -0.939 -1.3895 2
|
|---|
| 6 | -1.9014 0.2278 0.0969 3
|
|---|
| 7 | -0.2532 -0.939 1.3894 2
|
|---|
| 8 | 2.6448 -0.6784 -0.3905 2
|
|---|
| 9 | 2.3422 1.2345 0.6738 2
|
|---|
| 10 | -2.6447 -0.6784 0.3905 2
|
|---|
| 11 | -2.3422 1.2345 -0.6738 2
|
|---|
| 12 | 0.3069 1.1178 -1.2012 2
|
|---|
| 13 | -0.3069 1.1177 1.2013 2
|
|---|
| 14 | 0.4163 -1.7017 -0.8178 0
|
|---|
| 15 | -0.4162 -1.7017 0.8178 0
|
|---|
| 16 | 3.2546 1.2345 0.9941 1
|
|---|
| 17 | -3.2546 1.2345 -0.994 0
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| 18 |
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| 19 | 1 5 13
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| 20 | 1 6 13
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| 21 | 1 6 9
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| 23 | 2 5 9
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| 24 | 2 5 11
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| 25 | 6 9 10
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| 27 | 3 8 10
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| 28 | 3 8 14
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| 29 | 3 7 14
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| 30 | 3 7 10
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| 31 | 4 7 10
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| 32 | 4 7 12
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| 33 | 2 8 9
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| 34 | 2 8 14
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| 35 | 2 7 14
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| 36 | 2 7 11
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| 37 | 7 11 12
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| 38 | 4 6 10
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| 39 | 4 6 13
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| 40 | 4 5 13
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| 41 | 4 5 12
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| 42 | 5 11 12
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