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
Candidate_v1.7.0
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 eaef9b was 33ee99, checked in by Frederik Heber <heber@…>, 11 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:
937 bytes
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| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
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| 2 | VARIABLES = "X" "Y" "Z" "U"
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|---|
| 3 | ZONE T="proline", N=17, E=54, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 1.3674 0.1032 0.0298 8
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|---|
| 5 | 1.4766 0.8656 0.9607 2
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|---|
| 6 | 2.4457 -0.5467 -0.4355 2
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|---|
| 7 | 0.0194 -0.1227 -0.605 13
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|---|
| 8 | -0.7011 -1.2899 0.0949 12
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|---|
| 9 | -0.8273 1.0773 -0.4301 4
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|---|
| 10 | -2.0129 -0.6836 0.6439 12
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| 11 | -2.2114 0.5722 -0.2416 9
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|---|
| 12 | 3.31 -0.4048 -0.0256 1
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| 13 | 0.1409 -0.3437 -1.6655 3
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|---|
| 14 | -0.9209 -2.0824 -0.6205 4
|
|---|
| 15 | -0.0914 -1.6754 0.9121 5
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| 16 | -0.8161 1.5708 -1.3101 1
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| 17 | -2.8421 -1.3797 0.5174 5
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| 18 | -1.8997 -0.4032 1.6911 5
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| 19 | -2.8243 1.3125 0.2726 5
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| 20 | -2.6559 0.3014 -1.1993 5
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