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
        Candidate_v1.7.0
        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 92c52f was             bdedb1, checked in by Frederik Heber <heber@…>, 16 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@…> 
 
           | 
        
        
          
            
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Property                 mode
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100644
               
             
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          | 
            File size:
            3.7 KB
           | 
        
      
      
| Rev | Line |   | 
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| [bdedb1] | 1 | TITLE = "3D CONVEX SHELL"
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 | 2 | VARIABLES = "X" "Y" "Z" "U"
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 | 3 | ZONE T="cholesterol", N=74, E=220, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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 | 4 | 0.5233 -2.9918 0.4529 3
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 | 5 | -0.5691 -1.9223 0.3925 3
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 | 6 | -0.3504 -1.0089 -0.8425 7
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 | 7 | -1.9207 -2.5721 0.1108 9
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 | 8 | -0.4881 -1.0286 1.6162 6
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 | 9 | 1.1055 -0.5783 -0.8354 9
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 | 10 | -0.7624 -1.9351 -1.9917 9
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 | 11 | -3.0507 -1.716 0.6863 3
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 | 12 | -2.03 -2.6378 -1.4329 9
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 | 13 | 0.9499 -0.4944 1.6888 3
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|---|
 | 14 | 1.3301 0.2716 0.4281 6
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 | 15 | 1.3697 0.3126 -2.0561 12
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 | 16 | -3.0696 -0.3571 -0.0164 3
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|---|
 | 17 | -4.3894 -2.4231 0.4654 9
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 | 18 | 2.8009 0.66 0.5172 7
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 | 19 | 2.7188 0.956 -1.9356 7
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 | 20 | -4.2243 0.4842 0.5311 6
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 | 21 | 2.931 1.8358 1.4876 9
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 | 22 | 3.3535 1.0837 -0.8167 13
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 | 23 | 3.6417 -0.4977 1.0504 7
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 | 24 | -4.2432 1.8431 -0.1716 11
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 | 25 | 4.7486 1.6873 -0.8101 3
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 | 26 | 5.0694 -0.398 0.5148 9
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 | 27 | -5.3979 2.6844 0.3759 3
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 | 28 | 5.5016 1.0566 0.3701 6
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 | 29 | -5.4168 4.0434 -0.3268 12
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 | 30 | -6.7216 1.9604 0.1218 12
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 | 31 | 6.9077 1.1106 0.1214 3
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 | 32 | 0.3612 -3.628 1.323 2
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 | 33 | 0.4884 -3.5983 -0.4521 3
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 | 34 | 1.4985 -2.5112 0.5308 3
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 | 35 | -1.0035 -0.1376 -0.792 7
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 | 36 | -1.9534 -3.5752 0.5362 3
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 | 37 | -1.1883 -0.199 1.5176 5
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 | 38 | -0.7165 -1.6046 2.5129 3
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 | 39 | 1.7627 -1.4479 -0.8349 6
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 | 40 | -1.003 -1.3584 -2.8848 4
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 | 41 | 0.0217 -2.6629 -2.2008 2
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 | 42 | -2.8885 -1.5706 1.7543 4
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 | 43 | -2.0579 -3.6765 -1.7622 4
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 | 44 | -2.9259 -2.1146 -1.7672 6
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 | 45 | 1.0353 0.1785 2.542 6
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 | 46 | 1.6325 -1.3323 1.8306 3
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 | 47 | 0.7271 1.177 0.3594 10
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 | 48 | 1.3374 -0.2942 -2.961 7
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 | 49 | 0.6036 1.0859 -2.1126 4
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 | 50 | -2.1265 0.1587 0.1647 3
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 | 51 | -3.2034 -0.5041 -1.0881 5
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 | 52 | -5.1809 -1.8679 0.9687 5
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 | 53 | -4.6025 -2.4721 -0.6025 3
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 | 54 | -4.3385 -3.4329 0.8725 4
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 | 55 | 3.191 1.3217 -2.8354 3
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 | 56 | -5.1673 -0.0316 0.3501 4
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 | 57 | -4.0905 0.6312 1.6028 5
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 | 58 | 2.8131 1.4776 2.5103 3
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 | 59 | 3.9137 2.2936 1.3739 6
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 | 60 | 2.159 2.5738 1.2698 6
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 | 61 | 3.6606 -0.4593 2.1396 3
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 | 62 | 3.2007 -1.4419 0.7311 5
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 | 63 | -3.3002 2.3589 0.0094 3
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 | 64 | -4.377 1.6962 -1.2433 3
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 | 65 | 5.2593 1.4547 -1.7445 3
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 | 66 | 4.6863 2.7674 -0.6775 2
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 | 67 | 5.746 -0.9031 1.204 6
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 | 68 | 5.1212 -0.8867 -0.4582 5
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 | 69 | -5.2641 2.8314 1.4476 3
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 | 70 | 5.2727 1.6068 1.2828 5
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 | 71 | -6.2394 4.6427 0.0632 5
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 | 72 | -4.4738 4.5591 -0.1458 6
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 | 73 | -5.5506 3.8964 -1.3985 5
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 | 74 | -6.7081 0.9923 0.6224 5
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 | 75 | -7.5442 2.5597 0.5118 5
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 | 76 | -6.8554 1.8134 -0.9499 4
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 | 77 | 7.1391 2.0447 0.0264 0
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 | 78 | 
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 | 79 | 28 62 74
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