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 a85f45 was a85f45, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Rewrote tests/Tesselations with autotest test driver.
- this made the whole tests a lot easier (and working with distcheck hopefully, too).
|
-
Property mode
set to
100644
|
|
File size:
1.0 KB
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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=19, E=62, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | -0.8142 0.0005 0.9062 12
|
|---|
| 5 | 0.4079 1.2487 -0.8801 13
|
|---|
| 6 | 1.684 0.0005 0.8681 12
|
|---|
| 7 | 0.4079 -1.2498 -0.8786 12
|
|---|
| 8 | -2.0768 0 0.0421 9
|
|---|
| 9 | -0.8046 -0.8891 1.536 4
|
|---|
| 10 | -0.8046 0.8909 1.5349 4
|
|---|
| 11 | 1.2882 1.2483 -1.5229 3
|
|---|
| 12 | -0.4916 1.2484 -1.4957 2
|
|---|
| 13 | 0.4175 2.1391 -0.2514 3
|
|---|
| 14 | 1.6936 0.8909 1.4968 3
|
|---|
| 15 | 1.6936 -0.8891 1.4978 4
|
|---|
| 16 | 2.5642 0.0001 0.2252 5
|
|---|
| 17 | -0.4916 -1.2501 -1.4943 2
|
|---|
| 18 | 1.2882 -1.2501 -1.5214 4
|
|---|
| 19 | 0.4175 -2.1394 -0.2488 4
|
|---|
| 20 | -2.0864 -0.8903 -0.5867 5
|
|---|
| 21 | -2.9571 0.0004 0.6849 5
|
|---|
| 22 | -2.0864 0.8896 -0.5877 4
|
|---|
| 23 |
|
|---|
| 24 | 3 12 13
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| 25 | 3 12 13
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| 26 | 3 4 13
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| 27 | 4 13 15
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| 28 | 3 4 12
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| 29 | 4 12 16
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| 30 | 4 15 16
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| 31 | 4 15 16
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| 32 | 3 11 13
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| 33 | 3 11 13
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| 34 | 2 3 13
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| 35 | 2 8 13
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| 36 | 2 3 11
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| 37 | 2 10 11
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| 38 | 2 8 10
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| 39 | 2 8 10
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| 40 | 2 9 10
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| 41 | 2 8 9
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| 42 | 2 8 9
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| 43 | 2 9 14
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| 44 | 2 4 14
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| 45 | 4 14 15
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| 46 | 4 14 15
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| 47 | 2 4 15
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| 48 | 2 8 15
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| 49 | 3 11 12
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| 50 | 3 11 12
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| 51 | 3 7 11
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| 52 | 1 3 7
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| 53 | 1 6 7
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| 54 | 1 6 7
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| 55 | 1 7 18
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| 56 | 1 6 18
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| 57 | 1 3 6
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| 58 | 3 6 12
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| 59 | 4 14 16
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| 60 | 14 16 17
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| 61 | 4 16 17
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| 62 | 1 4 16
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| 63 | 1 6 16
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| 64 | 1 6 17
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| 65 | 1 4 17
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| 66 | 9 10 19
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| 67 | 2 10 19
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| 68 | 2 7 10
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| 69 | 1 2 7
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| 70 | 1 7 19
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| 71 | 1 2 19
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| 72 | 5 6 17
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| 73 | 5 17 18
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| 74 | 5 17 18
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| 75 | 5 6 18
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| 76 | 5 17 19
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| 77 | 5 18 19
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| 78 | 5 18 19
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| 79 | 5 7 19
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| 80 | 5 7 18
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| 81 | 14 17 19
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| 82 | 9 14 19
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| 83 | 8 13 15
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| 84 | 6 12 16
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| 85 | 7 10 11
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