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:
819 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- C09_ O12_ H17", N=19, E=34, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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|---|
| 4 | 9.5866 5 7.577 1
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|---|
| 5 | 8.4149 7.4116 8.4659 1
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|---|
| 6 | 10.7728 8.1356 6.0987 0
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|---|
| 7 | 5.8481 7.0147 7.2548 3
|
|---|
| 8 | 6.9582 5.7712 5.5314 0
|
|---|
| 9 | 13.2253 6.9022 6.7645 1
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|---|
| 10 | 5 7.2382 6.4246 1
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|---|
| 11 | 9.4732 5.8444 5.6948 2
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|---|
| 12 | 8.2899 7.8851 6.4588 2
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|---|
| 13 | 10.8863 7.2913 7.9809 1
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|---|
| 14 | 9.6484 5.3188 8.4878 0
|
|---|
| 15 | 7.0832 5.2977 7.5386 1
|
|---|
| 16 | 8.4415 6.6041 8.9973 0
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|---|
| 17 | 12.0695 5.2505 7.2169 2
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|---|
| 18 | 11.9664 5.8208 5.5339 0
|
|---|
| 19 | 10.7111 7.8168 5.1879 1
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|---|
| 20 | 5.745 7.4139 8.253 1
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|---|
| 21 | 6.9316 6.5787 5 1
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|---|
| 22 | 13.9687 6.3319 6.5257 0
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| 23 |
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| 24 | 6 14 19
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| 25 | 6 10 14
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| 26 | 14 15 19
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| 56 | 4 7 17
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| 57 | 4 7 12
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