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 6d789df was bdedb1, checked in by Frederik Heber <heber@…>, 15 years ago |
|
Change of the Tesselation testsuite.
- tests C16_0Torus, cluster, round_cluster removed (they need too long and don't add much safety).
- all tests have been extended by the following radii: 1.5, 2, 2.5, 3, 3.5 and 25.
- standard tesselations for all radii added.
- diff is re-introduced but should be changed by a more sensible check (i.e. checking the tesselations not the file structure).
Signed-off-by: Frederik Heber <heber@…>
|
-
Property mode
set to
100644
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File size:
1.1 KB
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| Rev | Line | |
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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="isoleucine", N=22, E=64, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | 0.3772 -0.3291 -0.6807 9
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| 5 | -0.7998 0.4009 -0.0307 6
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| 6 | 1.6687 0.1728 -0.0881 12
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| 7 | 0.2541 -1.7722 -0.4353 1
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| 8 | -2.111 -0.1087 -0.6323 7
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| 9 | -0.7939 0.1376 1.4765 9
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| 10 | 2.1353 -0.3658 0.8877 5
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| 11 | 2.3008 1.2182 -0.6443 2
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| 12 | -3.2881 0.6214 0.0177 12
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| 13 | 0.373 -0.1415 -1.7544 2
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|---|
| 14 | -0.7085 1.4717 -0.2128 4
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|---|
| 15 | 0.2625 -1.8979 0.5658 5
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| 16 | -0.6641 -2.0432 -0.7539 0
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| 17 | -2.1153 0.079 -1.706 2
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| 18 | -2.2024 -1.1795 -0.4502 3
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| 19 | 0.1403 0.5006 1.9051 8
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| 20 | -1.6324 0.6577 1.9395 4
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| 21 | -0.8852 -0.9332 1.6585 3
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| 22 | 3.1295 1.5403 -0.2641 1
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| 23 | -3.2838 0.4338 1.0914 5
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| 24 | -3.1968 1.6922 -0.1644 3
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| 25 | -4.2222 0.2583 -0.4109 5
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| 26 |
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| 27 | 3 8 19
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| 29 | 3 7 19
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| 87 | 9 11 21
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| 88 | 2 9 11
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| 89 | 2 11 17
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| 90 | 2 9 17
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