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 36eb4e was 36eb4e, checked in by Frederik Heber <heber@…>, 15 years ago |
|
Added Tesselation testsets as TESTS to molecuilder.
- defs.in with functions to run the tesselations.
- For each test a .xyz and .dat file is given.
Signed-off-by: Frederik Heber <heber@…>
|
-
Property mode
set to
100644
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File size:
568 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="0- H15_ H18_ H19", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 9.2731 9.0957 6.144 1
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|---|
| 5 | 10.8392 7.1885 6.8694 0
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|---|
| 6 | 10.3128 5.5093 6.6024 0
|
|---|
| 7 | 10.1551 6.7096 5.2975 0
|
|---|
| 8 | 8.6457 6.7534 7.9518 1
|
|---|
| 9 | 7.7844 6.1357 5.0859 0
|
|---|
| 10 | 7.8016 5 6.4567 0
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|---|
| 11 | 6.7836 8.8946 7.8517 0
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|---|
| 12 | 6.906 9.878 6.369 0
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|---|
| 13 | 5.5199 5.8371 6.1093 0
|
|---|
| 14 | 6.1586 6.463 7.6468 0
|
|---|
| 15 | 5 8.2285 6.3064 0
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|---|
| 16 | 6.1837 7.9803 5 0
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| 17 |
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| 18 | 2 3 4
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| 20 | 1 2 4
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| 37 | 10 11 12
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| 38 | 8 9 12
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| 39 | 8 11 12
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