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 bdedb1 was bdedb1, checked in by Frederik Heber <heber@…>, 15 years ago |
|
Change of the Tesselation testsuite.
- tests C16_0Torus, cluster, round_cluster removed (they need too long and don't add much safety).
- all tests have been extended by the following radii: 1.5, 2, 2.5, 3, 3.5 and 25.
- standard tesselations for all radii added.
- diff is re-introduced but should be changed by a more sensible check (i.e. checking the tesselations not the file structure).
Signed-off-by: Frederik Heber <heber@…>
|
-
Property mode
set to
100644
|
|
File size:
615 bytes
|
| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
|
|---|
| 3 | ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 0 0 0 1
|
|---|
| 5 | -5.36 2.98 0.12 1
|
|---|
| 6 | 0.3728 0.5922 -0.7144 0
|
|---|
| 7 | 0.2371 -0.9511 -0.198 0
|
|---|
| 8 | -1.8305 -0.4915 0.8105 1
|
|---|
| 9 | -1.8489 -0.1433 -0.9073 1
|
|---|
| 10 | -1.5967 2.1641 -0.5283 1
|
|---|
| 11 | -1.2621 1.9127 1.1903 0
|
|---|
| 12 | -3.4106 2.166 1.6173 0
|
|---|
| 13 | -3.785 0.778 0.5832 1
|
|---|
| 14 | -4.0792 2.2039 -1.2964 1
|
|---|
| 15 | -3.4614 3.5894 -0.4167 1
|
|---|
| 16 | -5.8857 2.1323 0.1908 0
|
|---|
| 17 | -5.8057 3.5953 -0.5302 0
|
|---|
| 18 |
|
|---|
| 19 | 3 4 6
|
|---|
| 20 | 3 6 7
|
|---|
| 21 | 6 7 11
|
|---|
| 22 | 7 11 12
|
|---|
| 23 | 11 12 14
|
|---|
| 24 | 11 13 14
|
|---|
| 25 | 10 11 13
|
|---|
| 26 | 6 10 11
|
|---|
| 27 | 5 6 10
|
|---|
| 28 | 4 5 6
|
|---|
| 29 | 7 8 12
|
|---|
| 30 | 8 9 12
|
|---|
| 31 | 2 9 12
|
|---|
| 32 | 2 12 14
|
|---|
| 33 | 3 7 8
|
|---|
| 34 | 1 3 8
|
|---|
| 35 | 1 3 4
|
|---|
| 36 | 1 5 8
|
|---|
| 37 | 1 4 5
|
|---|
| 38 | 5 8 9
|
|---|
| 39 | 5 9 10
|
|---|
| 40 | 9 10 13
|
|---|
| 41 | 2 9 13
|
|---|
| 42 | 2 13 14
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
