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 15b670 was 15b670, checked in by Frederik Heber <heber@…>, 15 years ago |
|
Testfixes for Tesselations/1-3 and bugfixes for molecule::DetermineCenterOfAll()
- BUGFIX: molecule::DetermineCenterOfAll() - would scale by -1./Num, which is not the right center.
- TESTFIX: Tesselations/1-3 all suffered ... replaced in regression dir.
- (Non)ConvexEnvelope.r3d to be disordered, due to IonType2 appear before IonType1 in test.conf
- (Non)ConvexEnvelope.r3d from test and from regression to differ by 4.4e-16 and 0 (now nodes coordinates are set to 0, if fabs(.) is below MYEPSILON)
- Tesselations/3: NonConvexEnvelope.dat was disorder (but the exactly same tesselation) due to IonType (did not occur for Tesselations/1-2)
|
-
Property mode
set to
100644
|
|
File size:
1.9 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="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 0.3612 -3.628 1.323 1
|
|---|
| 5 | 0.4884 -3.5983 -0.4521 3
|
|---|
| 6 | 1.4985 -2.5112 0.5308 4
|
|---|
| 7 | -1.9534 -3.5752 0.5362 2
|
|---|
| 8 | -1.1883 -0.199 1.5176 3
|
|---|
| 9 | -0.7165 -1.6046 2.5129 1
|
|---|
| 10 | 1.7627 -1.4479 -0.8349 4
|
|---|
| 11 | -1.003 -1.3584 -2.8848 2
|
|---|
| 12 | 0.0217 -2.6629 -2.2008 1
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|---|
| 13 | -2.8885 -1.5706 1.7543 2
|
|---|
| 14 | -2.0579 -3.6765 -1.7622 0
|
|---|
| 15 | -2.9259 -2.1146 -1.7672 1
|
|---|
| 16 | 1.0353 0.1785 2.542 3
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|---|
| 17 | 1.6325 -1.3323 1.8306 2
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|---|
| 18 | 0.7271 1.177 0.3594 3
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|---|
| 19 | 1.3374 -0.2942 -2.961 2
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|---|
| 20 | 0.6036 1.0859 -2.1126 3
|
|---|
| 21 | -3.2034 -0.5041 -1.0881 3
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|---|
| 22 | -5.1809 -1.8679 0.9687 1
|
|---|
| 23 | -4.6025 -2.4721 -0.6025 2
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|---|
| 24 | -4.3385 -3.4329 0.8725 0
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|---|
| 25 | 3.191 1.3217 -2.8354 1
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|---|
| 26 | -4.0905 0.6312 1.6028 3
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|---|
| 27 | 2.8131 1.4776 2.5103 0
|
|---|
| 28 | 3.9137 2.2936 1.3739 0
|
|---|
| 29 | 2.159 2.5738 1.2698 5
|
|---|
| 30 | 3.6606 -0.4593 2.1396 2
|
|---|
| 31 | 3.2007 -1.4419 0.7311 4
|
|---|
| 32 | -3.3002 2.3589 0.0094 8
|
|---|
| 33 | -4.377 1.6962 -1.2433 3
|
|---|
| 34 | 5.2593 1.4547 -1.7445 0
|
|---|
| 35 | 4.6863 2.7674 -0.6775 0
|
|---|
| 36 | 5.746 -0.9031 1.204 0
|
|---|
| 37 | 5.1212 -0.8867 -0.4582 4
|
|---|
| 38 | -5.2641 2.8314 1.4476 0
|
|---|
| 39 | 5.2727 1.6068 1.2828 2
|
|---|
| 40 | -6.2394 4.6427 0.0632 0
|
|---|
| 41 | -4.4738 4.5591 -0.1458 3
|
|---|
| 42 | -5.5506 3.8964 -1.3985 0
|
|---|
| 43 | -6.7081 0.9923 0.6224 2
|
|---|
| 44 | -7.5442 2.5597 0.5118 0
|
|---|
| 45 | -6.8554 1.8134 -0.9499 1
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|---|
| 46 | 7.1391 2.0447 0.0264 0
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| 47 | 6.9077 1.1106 0.1214 1
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| 48 |
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| 49 | 31 43 44
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| 50 | 31 34 44
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| 51 | 33 34 44
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| 52 | 22 31 34
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| 55 | 7 9 16
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| 56 | 2 7 9
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| 59 | 3 28 34
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| 60 | 28 33 34
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| 61 | 1 2 3
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| 62 | 1 3 28
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| 63 | 1 14 28
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| 64 | 14 27 28
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| 65 | 27 28 33
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| 66 | 1 6 14
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| 70 | 24 27 36
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| 72 | 33 36 44
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| 74 | 24 25 36
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| 75 | 24 25 26
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| 76 | 25 26 32
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| 79 | 13 24 26
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| 80 | 13 26 29
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| 81 | 5 13 29
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| 83 | 23 29 35
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| 87 | 15 26 29
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| 88 | 15 17 29
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| 89 | 15 17 26
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| 90 | 17 26 32
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| 98 | 35 40 41
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| 99 | 10 19 21
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| 100 | 4 10 21
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| 101 | 4 6 10
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| 102 | 1 4 6
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| 103 | 35 37 38
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| 104 | 35 37 41
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| 105 | 17 29 30
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| 115 | 20 30 42
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| 116 | 30 39 42
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| 117 | 8 11 12
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| 119 | 8 9 16
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| 120 | 11 12 20
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| 121 | 11 20 21
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| 122 | 4 11 21
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| 123 | 2 4 11
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| 124 | 1 2 4
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| 125 | 2 9 11
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| 126 | 19 20 21
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| 127 | 19 20 40
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| 128 | 20 40 42
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| 129 | 40 41 42
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| 130 | 22 31 32
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| 131 | 31 32 43
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| 132 | 39 41 42
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| 133 | 37 39 41
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| 134 | 37 38 39
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