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 bdedb1 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:
637 bytes
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| Line | |
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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="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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|---|
| 4 | -0.8046 -0.8891 1.536 1
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|---|
| 5 | -0.8046 0.8909 1.5349 1
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|---|
| 6 | 1.2882 1.2483 -1.5229 0
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|---|
| 7 | -0.4916 1.2484 -1.4957 0
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|---|
| 8 | 0.4175 2.1391 -0.2514 0
|
|---|
| 9 | 1.6936 0.8909 1.4968 0
|
|---|
| 10 | 1.6936 -0.8891 1.4978 0
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|---|
| 11 | 2.5642 0.0001 0.2252 0
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|---|
| 12 | -0.4916 -1.2501 -1.4943 0
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|---|
| 13 | 1.2882 -1.2501 -1.5214 0
|
|---|
| 14 | 0.4175 -2.1394 -0.2488 0
|
|---|
| 15 | -2.0864 -0.8903 -0.5867 1
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| 16 | -2.9571 0.0004 0.6849 0
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| 17 | -2.0864 0.8896 -0.5877 1
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| 18 |
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| 19 | 6 7 8
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| 20 | 3 6 8
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| 21 | 3 5 6
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| 24 | 3 4 9
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| 25 | 4 9 14
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| 27 | 12 13 14
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| 28 | 7 8 10
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| 30 | 1 7 11
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| 32 | 1 12 13
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| 34 | 9 10 11
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| 35 | 1 2 13
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| 36 | 1 2 6
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| 37 | 1 6 7
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| 38 | 2 13 14
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| 39 | 2 5 14
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| 40 | 4 5 14
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| 41 | 3 4 5
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| 42 | 2 5 6
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