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 ad011c 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
|
|
File size:
1.2 KB
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| Line | |
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| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
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| 3 | ZONE T="glucose", N=24, E=64, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 0.5323 -0.5022 -0.1225 8
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| 5 | -0.6882 0.3464 0.2398 6
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|---|
| 6 | 1.805 0.3228 0.079 6
|
|---|
| 7 | 0.5755 -1.6575 0.7174 2
|
|---|
| 8 | -1.9609 -0.4786 0.0383 14
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|---|
| 9 | -0.5962 0.7541 1.6063 6
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|---|
| 10 | 3.0255 -0.5258 -0.2833 10
|
|---|
| 11 | 1.7617 1.4781 -0.7609 3
|
|---|
| 12 | -3.163 0.3572 0.3952 7
|
|---|
| 13 | -2.0529 -0.8863 -1.3282 4
|
|---|
| 14 | 4.2142 0.2447 -0.0951 3
|
|---|
| 15 | -4.0111 0.5807 -0.435 2
|
|---|
| 16 | 0.4621 -0.8131 -1.1648 4
|
|---|
| 17 | -0.7212 1.2276 -0.4008 5
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|---|
| 18 | 1.8752 0.6338 1.1213 3
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|---|
| 19 | 0.6373 -1.3387 1.6282 0
|
|---|
| 20 | -1.9279 -1.3598 0.679 5
|
|---|
| 21 | -0.5696 -0.0534 2.1377 2
|
|---|
| 22 | 3.0584 -1.407 0.3573 2
|
|---|
| 23 | 2.9553 -0.8367 -1.3257 3
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|---|
| 24 | 1.7 1.1593 -1.6717 1
|
|---|
| 25 | -3.2661 0.7564 1.3934 5
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|---|
| 26 | -2.0795 -0.0788 -1.8596 1
|
|---|
| 27 | 4.9576 -0.3256 -0.3339 0
|
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| 28 |
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| 29 | 11 19 24
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| 30 | 7 11 19
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| 31 | 7 15 19
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| 43 | 3 11 15
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| 46 | 3 8 14
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| 47 | 2 3 15
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| 49 | 2 6 14
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| 50 | 2 6 14
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| 51 | 2 6 15
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| 52 | 2 9 14
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| 53 | 3 8 11
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| 54 | 2 6 22
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| 55 | 2 9 22
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| 56 | 9 12 22
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| 57 | 9 12 22
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| 58 | 9 17 22
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| 59 | 5 9 17
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| 60 | 5 10 17
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| 62 | 5 10 13
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| 63 | 1 5 17
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| 66 | 1 4 13
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| 67 | 1 4 19
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| 68 | 1 4 17
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| 73 | 5 9 10
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| 75 | 10 12 23
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| 77 | 5 9 23
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| 78 | 5 14 23
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| 79 | 5 9 14
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| 80 | 5 17 22
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| 81 | 5 17 18
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| 82 | 5 6 18
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| 83 | 6 18 22
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| 84 | 6 18 22
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| 85 | 5 6 22
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| 86 | 4 16 17
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| 87 | 16 17 18
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| 88 | 10 13 23
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| 89 | 13 14 23
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| 90 | 13 14 21
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| 91 | 8 14 21
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| 92 | 13 20 21
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