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 02ce36 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:
1.9 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="cholesterol", N=46, E=88, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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|---|
| 4 | 2.7188 0.956 -1.9356 4
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|---|
| 5 | 6.9077 1.1106 0.1214 1
|
|---|
| 6 | 0.3612 -3.628 1.323 0
|
|---|
| 7 | 0.4884 -3.5983 -0.4521 1
|
|---|
| 8 | 1.4985 -2.5112 0.5308 2
|
|---|
| 9 | -1.9534 -3.5752 0.5362 2
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|---|
| 10 | -1.1883 -0.199 1.5176 4
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|---|
| 11 | -0.7165 -1.6046 2.5129 1
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|---|
| 12 | 1.7627 -1.4479 -0.8349 4
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|---|
| 13 | -1.003 -1.3584 -2.8848 2
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|---|
| 14 | 0.0217 -2.6629 -2.2008 1
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|---|
| 15 | -2.8885 -1.5706 1.7543 2
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|---|
| 16 | -2.0579 -3.6765 -1.7622 0
|
|---|
| 17 | -2.9259 -2.1146 -1.7672 0
|
|---|
| 18 | 1.0353 0.1785 2.542 2
|
|---|
| 19 | 1.6325 -1.3323 1.8306 3
|
|---|
| 20 | 0.7271 1.177 0.3594 3
|
|---|
| 21 | 1.3374 -0.2942 -2.961 2
|
|---|
| 22 | 0.6036 1.0859 -2.1126 4
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|---|
| 23 | -3.2034 -0.5041 -1.0881 3
|
|---|
| 24 | -5.1809 -1.8679 0.9687 1
|
|---|
| 25 | -4.6025 -2.4721 -0.6025 3
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|---|
| 26 | -4.3385 -3.4329 0.8725 0
|
|---|
| 27 | 3.191 1.3217 -2.8354 2
|
|---|
| 28 | -5.1673 -0.0316 0.3501 4
|
|---|
| 29 | -4.0905 0.6312 1.6028 2
|
|---|
| 30 | 2.8131 1.4776 2.5103 0
|
|---|
| 31 | 3.9137 2.2936 1.3739 0
|
|---|
| 32 | 2.159 2.5738 1.2698 1
|
|---|
| 33 | 3.6606 -0.4593 2.1396 2
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|---|
| 34 | 3.2007 -1.4419 0.7311 3
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|---|
| 35 | -3.3002 2.3589 0.0094 3
|
|---|
| 36 | -4.377 1.6962 -1.2433 3
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|---|
| 37 | 5.2593 1.4547 -1.7445 0
|
|---|
| 38 | 4.6863 2.7674 -0.6775 2
|
|---|
| 39 | 5.746 -0.9031 1.204 0
|
|---|
| 40 | 5.1212 -0.8867 -0.4582 1
|
|---|
| 41 | -5.2641 2.8314 1.4476 0
|
|---|
| 42 | 5.2727 1.6068 1.2828 3
|
|---|
| 43 | -6.2394 4.6427 0.0632 0
|
|---|
| 44 | -4.4738 4.5591 -0.1458 0
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|---|
| 45 | -5.5506 3.8964 -1.3985 0
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|---|
| 46 | -6.7081 0.9923 0.6224 2
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|---|
| 47 | -7.5442 2.5597 0.5118 0
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|---|
| 48 | -6.8554 1.8134 -0.9499 1
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| 49 | 7.1391 2.0447 0.0264 0
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| 50 |
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| 51 | 2 34 46
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| 52 | 2 34 37
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| 53 | 2 36 37
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| 54 | 24 34 37
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| 55 | 18 24 37
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| 56 | 9 18 37
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| 57 | 9 11 18
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| 58 | 4 9 11
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| 59 | 4 5 9
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| 60 | 5 9 31
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| 61 | 9 31 37
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| 62 | 31 36 37
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| 63 | 3 4 5
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| 64 | 30 31 36
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| 65 | 16 30 31
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| 66 | 5 16 31
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| 67 | 3 5 16
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| 68 | 3 8 16
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| 69 | 8 15 16
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| 70 | 15 16 30
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| 71 | 15 27 30
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| 72 | 27 30 39
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| 73 | 30 36 39
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| 74 | 27 28 39
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| 75 | 2 36 39
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| 76 | 2 39 46
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| 77 | 27 28 29
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| 78 | 28 29 35
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| 79 | 28 35 39
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| 80 | 35 39 46
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| 81 | 10 11 18
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| 82 | 10 11 13
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| 83 | 10 13 14
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| 84 | 13 14 22
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| 85 | 13 22 23
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| 86 | 6 13 23
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| 87 | 4 6 13
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| 89 | 4 11 13
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| 90 | 10 14 20
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| 100 | 10 18 19
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| 102 | 19 32 33
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| 105 | 21 22 23
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| 106 | 43 44 45
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| 107 | 15 27 29
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| 108 | 15 17 29
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| 110 | 7 17 32
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| 111 | 7 26 32
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| 112 | 26 32 38
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| 113 | 32 38 41
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| 114 | 38 40 41
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| 115 | 38 40 44
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| 118 | 21 26 43
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| 119 | 12 21 26
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| 120 | 12 21 23
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| 121 | 6 12 23
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| 122 | 6 8 12
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| 123 | 3 6 8
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| 124 | 7 8 15
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| 125 | 7 8 12
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| 126 | 7 12 26
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| 127 | 33 42 45
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| 128 | 34 35 46
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| 129 | 24 34 35
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| 130 | 1 29 35
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| 131 | 1 19 29
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| 132 | 1 24 35
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| 133 | 1 19 24
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| 134 | 17 19 29
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| 135 | 17 19 32
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| 136 | 42 44 45
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| 137 | 40 42 44
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| 138 | 40 41 42
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