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:
725 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="0- H20_ H21_ H22", N=17, E=30, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 10.8909 7.216 6.6663 5
|
|---|
| 5 | 9.4763 5.271 6.3191 1
|
|---|
| 6 | 11.3575 6.6774 7.6421 1
|
|---|
| 7 | 11.523 8.2614 6.1101 1
|
|---|
| 8 | 9.5952 6.9017 5 2
|
|---|
| 9 | 8.5137 8.5149 6.5416 3
|
|---|
| 10 | 9.4847 5.1453 7.3202 0
|
|---|
| 11 | 8.5581 5 6.0005 0
|
|---|
| 12 | 7.1069 7.1222 5.0484 1
|
|---|
| 13 | 7.0198 5.8637 6.3042 2
|
|---|
| 14 | 9.3625 7.5438 8.6595 1
|
|---|
| 15 | 7.5898 7.7009 8.6939 1
|
|---|
| 16 | 8.337 6.11 8.4129 0
|
|---|
| 17 | 12.3517 8.5835 6.4903 1
|
|---|
| 18 | 5.9384 7.477 7.8458 1
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|---|
| 19 | 6.0254 8.7354 6.59 0
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|---|
| 20 | 5 7.3015 6.3435 0
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| 21 |
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| 22 | 1 3 14
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| 51 | 15 16 17
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