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
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File size:
1.1 KB
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1 | TITLE = "3D CONVEX SHELL"
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2 | VARIABLES = "X" "Y" "Z" "U"
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3 | ZONE T="2-methylcyclohexanone", N=20, E=66, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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4 | 2.1538 -0.9828 -0.0592 9
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5 | 0.7532 -0.6233 0.4408 9
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6 | 0.4585 0.8269 0.1271 13
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7 | -0.2867 -1.4963 -0.2695 10
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8 | 1.3238 1.5584 -0.2904 3
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9 | -0.9481 1.3372 0.3495 12
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10 | -1.6911 -1.0384 0.1276 9
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11 | -1.9262 0.3931 -0.3574 9
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12 | 2.8899 -0.3488 0.435 3
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13 | 2.3635 -2.028 0.168 3
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14 | 2.2058 -0.8277 -1.1369 3
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15 | 0.6964 -0.7839 1.5174 5
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16 | -0.1649 -1.4016 -1.3485 5
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17 | -0.1477 -2.5373 0.0223 4
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18 | -1.1657 1.3573 1.4173 5
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19 | -1.0433 2.3407 -0.0654 6
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20 | -2.4294 -1.7002 -0.3251 4
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21 | -1.7907 -1.0743 1.2124 3
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22 | -2.9493 0.6912 -0.128 4
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23 | -1.7656 0.443 -1.4344 5
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