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@…>
|
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Property mode
set to
100644
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File size:
735 bytes
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| 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=15, E=36, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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|---|
| 4 | 0.1684 0.0862 -0.6343 10
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|---|
| 5 | -0.782 1.223 -0.3596 9
|
|---|
| 6 | 1.4571 0.3173 0.1119 6
|
|---|
| 7 | -0.6406 -1.6032 -0.0372 5
|
|---|
| 8 | -1.9718 0.9798 0.2121 6
|
|---|
| 9 | -0.4729 2.3533 -0.654 3
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|---|
| 10 | 2.6131 0.4236 -0.5619 2
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|---|
| 11 | 1.4498 0.407 1.3168 6
|
|---|
| 12 | 0.3723 0.0334 -1.7037 3
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|---|
| 13 | -3.142 2.5705 -0.4602 0
|
|---|
| 14 | -3.7944 1.6866 0.9403 0
|
|---|
| 15 | -2.4137 2.7904 1.149 0
|
|---|
| 16 | 3.7888 1.58 0.7156 0
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|---|
| 17 | 4.0276 -0.1788 0.8479 0
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|---|
| 18 | 4.6801 0.705 -0.5526 0
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| 19 |
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| 20 | 7 14 15
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| 21 | 3 7 14
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| 22 | 3 8 14
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| 23 | 3 4 8
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| 24 | 3 7 9
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| 25 | 1 3 9
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| 26 | 1 4 9
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| 27 | 1 4 9
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| 28 | 1 2 9
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| 29 | 1 2 5
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| 30 | 1 2 5
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| 31 | 1 2 8
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| 32 | 2 5 8
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| 33 | 2 5 8
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| 34 | 1 4 5
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| 35 | 1 4 5
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| 36 | 1 4 8
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| 37 | 1 3 4
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| 38 | 2 5 12
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| 39 | 2 6 12
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| 40 | 2 6 8
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| 41 | 2 5 10
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| 43 | 2 6 9
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| 44 | 3 6 8
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| 45 | 3 8 13
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| 46 | 3 7 13
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| 47 | 3 6 7
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| 48 | 6 7 9
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| 49 | 5 10 11
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| 50 | 5 11 12
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| 51 | 7 13 15
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| 52 | 6 10 12
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| 53 | 10 11 12
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| 54 | 8 13 14
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| 55 | 13 14 15
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