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 a85f45 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:
633 bytes
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| Rev | Line | |
|---|
| [bdedb1] | 1 | TITLE = "3D CONVEX SHELL"
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| 2 | VARIABLES = "X" "Y" "Z" "U"
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| 3 | ZONE T="dimethyl_bromomalonate", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | -0.782 1.223 -0.3596 3
|
|---|
| 5 | 1.4571 0.3173 0.1119 3
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|---|
| 6 | -0.6406 -1.6032 -0.0372 0
|
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| 7 | -1.9718 0.9798 0.2121 3
|
|---|
| 8 | -0.4729 2.3533 -0.654 2
|
|---|
| 9 | 2.6131 0.4236 -0.5619 2
|
|---|
| 10 | 1.4498 0.407 1.3168 3
|
|---|
| 11 | 0.3723 0.0334 -1.7037 2
|
|---|
| 12 | -3.142 2.5705 -0.4602 0
|
|---|
| 13 | -3.7944 1.6866 0.9403 0
|
|---|
| 14 | -2.4137 2.7904 1.149 1
|
|---|
| 15 | 3.7888 1.58 0.7156 1
|
|---|
| 16 | 4.0276 -0.1788 0.8479 0
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| 17 | 4.6801 0.705 -0.5526 0
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| 18 |
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| 19 | 6 13 14
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| 20 | 2 6 13
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| 21 | 2 7 13
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| 25 | 7 12 13
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| 30 | 5 6 8
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| 35 | 1 5 8
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| 42 | 9 10 11
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