Ignore:
Timestamp:
May 29, 2010, 3:12:43 PM (15 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
d8c0ed
Parents:
673c7f
git-author:
Frederik Heber <heber@…> (05/29/10 15:11:06)
git-committer:
Frederik Heber <heber@…> (05/29/10 15:12:43)
Message:

FIX: As molecule::DetermineCenterOfAll() was broken, centers used in .r3d files were wrong.

  • All .r3d files in the regression tests have been replaced with those with correct center calculation.

Signed-off-by: Frederik Heber <heber@…>

Location:
tests/regression/Tesselation/2/post
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Tesselation/2/post/ConvexEnvelope.r3d

    r673c7f rf37746  
    33# All atoms as spheres
    442
    5   1.37419 -0.26503 -4.44089e-16         0.1     1. 1. 1.
     5  1.24926 -0.240937 -4.44089e-16        0.1     1. 1. 1.
    662
    7   0.12489 0.61837 -4.44089e-16  0.1     1. 1. 1.
     7  -3.63639e-05 0.642463 -4.44089e-16    0.1     1. 1. 1.
    882
    9   -1.12431 -0.26503 -4.44089e-16        0.1     1. 1. 1.
     9  -1.24924 -0.240937 -4.44089e-16       0.1     1. 1. 1.
    10102
    11   1.37419 -0.89433 -0.89        0.1     1. 1. 1.
     11  1.24926 -0.870237 -0.89       0.1     1. 1. 1.
    12122
    13   1.37419 -0.89433 0.89         0.1     1. 1. 1.
     13  1.24926 -0.870237 0.89        0.1     1. 1. 1.
    14142
    15   2.26414 0.364321 -4.44089e-16         0.1     1. 1. 1.
     15  2.13922 0.388414 -4.44089e-16         0.1     1. 1. 1.
    16162
    17   0.12489 1.24767 -0.89         0.1     1. 1. 1.
     17  -3.63639e-05 1.27176 -0.89    0.1     1. 1. 1.
    18182
    19   0.12489 1.24767 0.89  0.1     1. 1. 1.
     19  -3.63639e-05 1.27176 0.89     0.1     1. 1. 1.
    20202
    21   -2.01426 0.364321 -4.44089e-16        0.1     1. 1. 1.
     21  -2.13919 0.388414 -4.44089e-16        0.1     1. 1. 1.
    22222
    23   -1.12431 -0.89433 -0.89       0.1     1. 1. 1.
     23  -1.24924 -0.870237 -0.89      0.1     1. 1. 1.
    24242
    25   -1.12431 -0.89433 0.89        0.1     1. 1. 1.
     25  -1.24924 -0.870237 0.89       0.1     1. 1. 1.
    2626# All tesselation triangles
    27278
    … …  
    3030  BACKFACE  0.3 0.3 1.0   0 0
    31311
    32   1.37419 -0.89433 -0.89        2.26414 0.364321 -4.44089e-16   0.12489 1.24767 -0.89   1. 0. 0.
     32  1.24926 -0.870237 -0.89       2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 -0.89      1. 0. 0.
    33331
    34   1.37419 -0.89433 -0.89        0.12489 1.24767 -0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
     34  1.24926 -0.870237 -0.89       -3.63639e-05 1.27176 -0.89      -1.24924 -0.870237 -0.89        1. 0. 0.
    35351
    36   0.12489 1.24767 -0.89         -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 -0.89         1. 0. 0.
     36  -3.63639e-05 1.27176 -0.89    -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 -0.89        1. 0. 0.
    37371
    38   2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
     38  2.13922 0.388414 -4.44089e-16         -3.63639e-05 1.27176 -0.89      -3.63639e-05 1.27176 0.89       1. 0. 0.
    39391
    40   0.12489 1.24767 -0.89         0.12489 1.24767 0.89    -2.01426 0.364321 -4.44089e-16  1. 0. 0.
     40  -3.63639e-05 1.27176 -0.89    -3.63639e-05 1.27176 0.89       -2.13919 0.388414 -4.44089e-16  1. 0. 0.
    41411
    42   1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
     42  1.24926 -0.870237 0.89        2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 0.89       1. 0. 0.
    43431
    44   1.37419 -0.89433 0.89         0.12489 1.24767 0.89    -1.12431 -0.89433 0.89  1. 0. 0.
     44  1.24926 -0.870237 0.89        -3.63639e-05 1.27176 0.89       -1.24924 -0.870237 0.89         1. 0. 0.
    45451
    46   0.12489 1.24767 0.89  -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 0.89  1. 0. 0.
     46  -3.63639e-05 1.27176 0.89     -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 0.89         1. 0. 0.
    47471
    48   -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     48  -2.13919 0.388414 -4.44089e-16        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    49491
    50   1.37419 -0.89433 0.89         -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     50  1.24926 -0.870237 0.89        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    51511
    52   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
     52  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  -1.24924 -0.870237 -0.89        1. 0. 0.
    53531
    54   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -4.44089e-16   1. 0. 0.
     54  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  2.13922 0.388414 -4.44089e-16   1. 0. 0.
    55559
    5656#  terminating special property
    … …  
    5959  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0
    60602
    61   1.67084 -0.47478 -8.88178e-16 5       1 0 0
     61  1.54591 -0.450686 -8.88178e-16        5       1 0 0
    62629
    6363  terminating special property

  • tests/regression/Tesselation/2/post/NonConvexEnvelope.r3d

    r673c7f rf37746  
    33# All atoms as spheres
    442
    5   1.37419 -0.26503 -4.44089e-16         0.1     1. 1. 1.
     5  1.24926 -0.240937 -4.44089e-16        0.1     1. 1. 1.
    662
    7   0.12489 0.61837 -4.44089e-16  0.1     1. 1. 1.
     7  -3.63639e-05 0.642463 -4.44089e-16    0.1     1. 1. 1.
    882
    9   -1.12431 -0.26503 -4.44089e-16        0.1     1. 1. 1.
     9  -1.24924 -0.240937 -4.44089e-16       0.1     1. 1. 1.
    10102
    11   1.37419 -0.89433 -0.89        0.1     1. 1. 1.
     11  1.24926 -0.870237 -0.89       0.1     1. 1. 1.
    12122
    13   1.37419 -0.89433 0.89         0.1     1. 1. 1.
     13  1.24926 -0.870237 0.89        0.1     1. 1. 1.
    14142
    15   2.26414 0.364321 -4.44089e-16         0.1     1. 1. 1.
     15  2.13922 0.388414 -4.44089e-16         0.1     1. 1. 1.
    16162
    17   0.12489 1.24767 -0.89         0.1     1. 1. 1.
     17  -3.63639e-05 1.27176 -0.89    0.1     1. 1. 1.
    18182
    19   0.12489 1.24767 0.89  0.1     1. 1. 1.
     19  -3.63639e-05 1.27176 0.89     0.1     1. 1. 1.
    20202
    21   -2.01426 0.364321 -4.44089e-16        0.1     1. 1. 1.
     21  -2.13919 0.388414 -4.44089e-16        0.1     1. 1. 1.
    22222
    23   -1.12431 -0.89433 -0.89       0.1     1. 1. 1.
     23  -1.24924 -0.870237 -0.89      0.1     1. 1. 1.
    24242
    25   -1.12431 -0.89433 0.89        0.1     1. 1. 1.
     25  -1.24924 -0.870237 0.89       0.1     1. 1. 1.
    2626# All tesselation triangles
    27278
    … …  
    3030  BACKFACE  0.3 0.3 1.0   0 0
    31311
    32   1.37419 -0.89433 -0.89        2.26414 0.364321 -4.44089e-16   0.12489 1.24767 -0.89   1. 0. 0.
     32  1.24926 -0.870237 -0.89       2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 -0.89      1. 0. 0.
    33331
    34   1.37419 -0.89433 -0.89        0.12489 1.24767 -0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
     34  1.24926 -0.870237 -0.89       -3.63639e-05 1.27176 -0.89      -1.24924 -0.870237 -0.89        1. 0. 0.
    35351
    36   0.12489 1.24767 -0.89         -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 -0.89         1. 0. 0.
     36  -3.63639e-05 1.27176 -0.89    -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 -0.89        1. 0. 0.
    37371
    38   2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
     38  2.13922 0.388414 -4.44089e-16         -3.63639e-05 1.27176 -0.89      -3.63639e-05 1.27176 0.89       1. 0. 0.
    39391
    40   0.12489 1.24767 -0.89         0.12489 1.24767 0.89    -2.01426 0.364321 -4.44089e-16  1. 0. 0.
     40  -3.63639e-05 1.27176 -0.89    -3.63639e-05 1.27176 0.89       -2.13919 0.388414 -4.44089e-16  1. 0. 0.
    41411
    42   1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
     42  1.24926 -0.870237 0.89        2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 0.89       1. 0. 0.
    43431
    44   1.37419 -0.89433 0.89         0.12489 1.24767 0.89    -1.12431 -0.89433 0.89  1. 0. 0.
     44  1.24926 -0.870237 0.89        -3.63639e-05 1.27176 0.89       -1.24924 -0.870237 0.89         1. 0. 0.
    45451
    46   0.12489 1.24767 0.89  -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 0.89  1. 0. 0.
     46  -3.63639e-05 1.27176 0.89     -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 0.89         1. 0. 0.
    47471
    48   -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     48  -2.13919 0.388414 -4.44089e-16        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    49491
    50   1.37419 -0.89433 0.89         -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     50  1.24926 -0.870237 0.89        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    51511
    52   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
     52  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  -1.24924 -0.870237 -0.89        1. 0. 0.
    53531
    54   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -4.44089e-16   1. 0. 0.
     54  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  2.13922 0.388414 -4.44089e-16   1. 0. 0.
    55559
    5656#  terminating special property
    … …  
    5959  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0
    60602
    61   1.67084 -0.47478 -8.88178e-16 5       1 0 0
     61  1.54591 -0.450686 -8.88178e-16        5       1 0 0
    62629
    6363  terminating special property
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