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 27d0bc was a85f45, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Rewrote tests/Tesselations with autotest test driver.
- this made the whole tests a lot easier (and working with distcheck hopefully, too).
|
-
Property mode
set to
100644
|
|
File size:
823 bytes
|
| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
|
|---|
| 3 | ZONE T="putrescine", N=18, E=40, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 0 0 0 1
|
|---|
| 5 | -1.44 0.14 0.04 3
|
|---|
| 6 | -1.82 1.58 0.34 10
|
|---|
| 7 | -3.32 1.74 0.64 10
|
|---|
| 8 | -4.02 2.68 -0.34 3
|
|---|
| 9 | -5.36 2.98 0.12 1
|
|---|
| 10 | 0.3728 0.5922 -0.7144 0
|
|---|
| 11 | 0.2371 -0.9511 -0.198 0
|
|---|
| 12 | -1.8305 -0.4915 0.8105 2
|
|---|
| 13 | -1.8489 -0.1433 -0.9073 1
|
|---|
| 14 | -1.5967 2.1641 -0.5283 3
|
|---|
| 15 | -1.2621 1.9127 1.1903 3
|
|---|
| 16 | -3.4106 2.166 1.6173 3
|
|---|
| 17 | -3.785 0.778 0.5832 3
|
|---|
| 18 | -4.0792 2.2039 -1.2964 1
|
|---|
| 19 | -3.4614 3.5894 -0.4167 2
|
|---|
| 20 | -5.8857 2.1323 0.1908 0
|
|---|
| 21 | -5.8057 3.5953 -0.5302 0
|
|---|
| 22 |
|
|---|
| 23 | 7 8 10
|
|---|
| 24 | 7 10 11
|
|---|
| 25 | 8 9 10
|
|---|
| 26 | 9 10 14
|
|---|
| 27 | 1 8 9
|
|---|
| 28 | 1 2 9
|
|---|
| 29 | 2 9 12
|
|---|
| 30 | 1 2 12
|
|---|
| 31 | 3 9 12
|
|---|
| 32 | 3 4 12
|
|---|
| 33 | 4 12 13
|
|---|
| 34 | 4 13 14
|
|---|
| 35 | 4 9 14
|
|---|
| 36 | 3 4 9
|
|---|
| 37 | 1 7 8
|
|---|
| 38 | 1 7 12
|
|---|
| 39 | 7 11 12
|
|---|
| 40 | 3 10 11
|
|---|
| 41 | 3 4 11
|
|---|
| 42 | 4 11 15
|
|---|
| 43 | 3 4 14
|
|---|
| 44 | 3 10 14
|
|---|
| 45 | 4 14 15
|
|---|
| 46 | 14 15 17
|
|---|
| 47 | 15 17 18
|
|---|
| 48 | 15 16 18
|
|---|
| 49 | 11 15 16
|
|---|
| 50 | 6 16 18
|
|---|
| 51 | 5 6 16
|
|---|
| 52 | 5 13 16
|
|---|
| 53 | 5 6 13
|
|---|
| 54 | 6 17 18
|
|---|
| 55 | 6 13 17
|
|---|
| 56 | 13 14 17
|
|---|
| 57 | 4 13 16
|
|---|
| 58 | 3 4 13
|
|---|
| 59 | 3 12 13
|
|---|
| 60 | 3 4 16
|
|---|
| 61 | 3 11 16
|
|---|
| 62 | 3 11 12
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
