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 ad011c 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:
750 bytes
|
| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
|
|---|
| 3 | ZONE T="N_N-dimethylacetamide", N=15, E=44, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 0 0 0 9
|
|---|
| 5 | 0.24 0.96 1.1 10
|
|---|
| 6 | 0 0.58 2.38 7
|
|---|
| 7 | -0.5 -0.82 2.64 9
|
|---|
| 8 | 0.76 2.3 0.78 12
|
|---|
| 9 | 0.16 1.34 3.3 3
|
|---|
| 10 | 0.6164 -0.8635 0.1393 3
|
|---|
| 11 | -1.0292 -0.2927 0.0002 3
|
|---|
| 12 | 0.2393 0.4619 -0.9351 6
|
|---|
| 13 | -0.6555 -0.9539 3.6902 5
|
|---|
| 14 | 0.2242 -1.5274 2.2936 2
|
|---|
| 15 | -1.4232 -0.9712 2.1206 2
|
|---|
| 16 | 0.4218 2.999 1.5162 3
|
|---|
| 17 | 0.4063 2.5988 -0.1847 4
|
|---|
| 18 | 1.8297 2.2759 0.7759 4
|
|---|
| 19 |
|
|---|
| 20 | 5 13 15
|
|---|
| 21 | 5 13 15
|
|---|
| 22 | 5 14 15
|
|---|
| 23 | 5 14 15
|
|---|
| 24 | 5 9 14
|
|---|
| 25 | 5 13 14
|
|---|
| 26 | 5 13 14
|
|---|
| 27 | 5 6 13
|
|---|
| 28 | 2 5 6
|
|---|
| 29 | 2 3 6
|
|---|
| 30 | 2 5 15
|
|---|
| 31 | 2 5 15
|
|---|
| 32 | 2 5 9
|
|---|
| 33 | 2 5 14
|
|---|
| 34 | 2 5 13
|
|---|
| 35 | 1 2 9
|
|---|
| 36 | 1 2 9
|
|---|
| 37 | 2 9 14
|
|---|
| 38 | 1 7 9
|
|---|
| 39 | 1 7 9
|
|---|
| 40 | 1 7 8
|
|---|
| 41 | 1 8 9
|
|---|
| 42 | 1 8 9
|
|---|
| 43 | 1 2 7
|
|---|
| 44 | 1 2 8
|
|---|
| 45 | 2 3 13
|
|---|
| 46 | 3 6 13
|
|---|
| 47 | 2 3 8
|
|---|
| 48 | 3 8 12
|
|---|
| 49 | 3 4 12
|
|---|
| 50 | 4 10 12
|
|---|
| 51 | 4 10 12
|
|---|
| 52 | 4 10 11
|
|---|
| 53 | 4 10 11
|
|---|
| 54 | 4 11 12
|
|---|
| 55 | 3 4 11
|
|---|
| 56 | 3 4 10
|
|---|
| 57 | 3 4 10
|
|---|
| 58 | 3 6 10
|
|---|
| 59 | 3 6 10
|
|---|
| 60 | 2 3 7
|
|---|
| 61 | 3 7 11
|
|---|
| 62 | 7 8 12
|
|---|
| 63 | 7 11 12
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
