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
|
|
File size:
607 bytes
|
| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
|
|---|
| 3 | ZONE T="0- H07_ H08_ H11", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 9.6377 5 6.78 0
|
|---|
| 5 | 9.6377 5 5 0
|
|---|
| 6 | 8.3885 7.142 6.78 0
|
|---|
| 7 | 8.3885 7.142 5 0
|
|---|
| 8 | 10.8869 7.142 5 0
|
|---|
| 9 | 10.8869 7.142 6.78 0
|
|---|
| 10 | 7.1392 5 5 0
|
|---|
| 11 | 7.1392 5 6.78 0
|
|---|
| 12 | 12.1362 5 6.78 0
|
|---|
| 13 | 12.1362 5 5 0
|
|---|
| 14 | 5 5.8833 5.89 0
|
|---|
| 15 | 5.89 7.142 6.78 0
|
|---|
| 16 | 5.89 7.142 5 0
|
|---|
| 17 | 14.2754 5.8833 5.89 0
|
|---|
| 18 | 13.3854 7.142 5 0
|
|---|
| 19 | 13.3854 7.142 6.78 0
|
|---|
| 20 |
|
|---|
| 21 | 14 15 16
|
|---|
| 22 | 6 15 16
|
|---|
| 23 | 5 6 15
|
|---|
| 24 | 9 14 16
|
|---|
| 25 | 6 9 16
|
|---|
| 26 | 3 5 6
|
|---|
| 27 | 3 4 5
|
|---|
| 28 | 5 10 15
|
|---|
| 29 | 9 10 14
|
|---|
| 30 | 1 6 9
|
|---|
| 31 | 1 3 6
|
|---|
| 32 | 3 4 13
|
|---|
| 33 | 3 12 13
|
|---|
| 34 | 2 4 5
|
|---|
| 35 | 2 5 10
|
|---|
| 36 | 10 14 15
|
|---|
| 37 | 2 9 10
|
|---|
| 38 | 1 2 9
|
|---|
| 39 | 1 3 8
|
|---|
| 40 | 4 7 13
|
|---|
| 41 | 3 8 12
|
|---|
| 42 | 11 12 13
|
|---|
| 43 | 2 4 7
|
|---|
| 44 | 1 2 7
|
|---|
| 45 | 1 7 8
|
|---|
| 46 | 7 11 13
|
|---|
| 47 | 8 11 12
|
|---|
| 48 | 7 8 11
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
