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
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|
File size:
901 bytes
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| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
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| 2 | VARIABLES = "X" "Y" "Z" "U"
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| 3 | ZONE T="glucose", N=20, E=38, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 0.5755 -1.6575 0.7174 0
|
|---|
| 5 | -1.9609 -0.4786 0.0383 3
|
|---|
| 6 | -0.5962 0.7541 1.6063 0
|
|---|
| 7 | 1.7617 1.4781 -0.7609 0
|
|---|
| 8 | -3.163 0.3572 0.3952 6
|
|---|
| 9 | -2.0529 -0.8863 -1.3282 2
|
|---|
| 10 | 4.2142 0.2447 -0.0951 2
|
|---|
| 11 | -4.0111 0.5807 -0.435 2
|
|---|
| 12 | 0.4621 -0.8131 -1.1648 3
|
|---|
| 13 | -0.7212 1.2276 -0.4008 3
|
|---|
| 14 | 1.8752 0.6338 1.1213 2
|
|---|
| 15 | 0.6373 -1.3387 1.6282 0
|
|---|
| 16 | -1.9279 -1.3598 0.679 2
|
|---|
| 17 | -0.5696 -0.0534 2.1377 0
|
|---|
| 18 | 3.0584 -1.407 0.3573 3
|
|---|
| 19 | 2.9553 -0.8367 -1.3257 1
|
|---|
| 20 | 1.7 1.1593 -1.6717 0
|
|---|
| 21 | -3.2661 0.7564 1.3934 3
|
|---|
| 22 | -2.0795 -0.0788 -1.8596 0
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| 23 | 4.9576 -0.3256 -0.3339 0
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| 24 |
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| 25 | 7 15 20
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| 26 | 7 11 15
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| 27 | 11 12 15
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| 45 | 6 8 19
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| 48 | 4 10 11
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| 50 | 9 15 16
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| 52 | 6 9 13
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| 53 | 15 16 20
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| 59 | 4 7 11
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| 60 | 4 7 17
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| 61 | 7 16 17
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| 62 | 7 16 20
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