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
|
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File size:
1.1 KB
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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="cycloheptane", N=21, E=60, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | -1.5167 0.7428 0.1234 6
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| 5 | -1.5167 -0.7429 -0.1234 6
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|---|
| 6 | -0.2715 1.41 -0.4687 9
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| 7 | -0.2715 -1.41 0.4688 9
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| 8 | 0.9161 1.188 0.4734 9
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| 9 | 0.9162 -1.1879 -0.4734 9
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|---|
| 10 | 1.741 0 0 6
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| 11 | -2.4055 1.1795 -0.332 3
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| 12 | -1.542 0.9255 1.1977 3
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| 13 | -2.4055 -1.1797 0.332 3
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|---|
| 14 | -1.5419 -0.9255 -1.1977 3
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|---|
| 15 | -0.0513 0.9711 -1.4419 5
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|---|
| 16 | -0.4508 2.4791 -0.5829 6
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| 17 | -0.0512 -0.9711 1.4419 5
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| 18 | -0.4507 -2.4791 0.5829 6
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| 19 | 1.541 2.081 0.4843 5
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|---|
| 20 | 0.5475 0.994 1.4806 3
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| 21 | 1.5411 -2.0809 -0.4843 5
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| 22 | 0.5475 -0.994 -1.4806 3
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| 23 | 2.3793 0.3271 -0.8208 4
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| 24 | 2.3793 -0.327 0.8208 4
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| 25 |
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| 26 | 7 20 21
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| 27 | 7 20 21
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| 28 | 7 16 20
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| 56 | 12 19 20
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| 57 | 14 17 21
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| 58 | 11 12 19
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| 59 | 1 11 12
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| 71 | 9 14 17
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| 81 | 6 14 18
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| 82 | 6 18 21
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| 83 | 6 14 21
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| 84 | 8 9 10
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| 85 | 8 10 11
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