Ignore:
Timestamp:
Jun 1, 2010, 8:25:36 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:
e0aee2b
Parents:
0de7e8
Message:

Testfixes for Tesselations/1-3 and bugfixes for molecule::DetermineCenterOfAll()

  • BUGFIX: molecule::DetermineCenterOfAll() - would scale by -1./Num, which is not the right center.
  • TESTFIX: Tesselations/1-3 all suffered ... replaced in regression dir.
    • (Non)ConvexEnvelope.r3d to be disordered, due to IonType2 appear before IonType1 in test.conf
    • (Non)ConvexEnvelope.r3d from test and from regression to differ by 4.4e-16 and 0 (now nodes coordinates are set to 0, if fabs(.) is below MYEPSILON)
    • Tesselations/3: NonConvexEnvelope.dat was disorder (but the exactly same tesselation) due to IonType (did not occur for Tesselations/1-2)
Location:
tests/regression/Tesselation/2/post
Files:
2 edited

Legend:

Unmodified
Added
Removed

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

    r0de7e8 r15b670  
    22@header.r3d
    33# All atoms as spheres
    4 2
    5   1.24926 -0.240937 -4.44089e-16        0.1     1. 1. 1.
    6 2
    7   -3.63639e-05 0.642463 -4.44089e-16    0.1     1. 1. 1.
    8 2
    9   -1.24924 -0.240937 -4.44089e-16       0.1     1. 1. 1.
    1042
    115  1.24926 -0.870237 -0.89       0.1     1. 1. 1.
    … …  
    137  1.24926 -0.870237 0.89        0.1     1. 1. 1.
    1482
    15   2.13922 0.388414 -4.44089e-16         0.1     1. 1. 1.
     9  2.13922 0.388414 0    0.1     1. 1. 1.
    16102
    1711  -3.63639e-05 1.27176 -0.89    0.1     1. 1. 1.
    … …  
    1913  -3.63639e-05 1.27176 0.89     0.1     1. 1. 1.
    20142
    21   -2.13919 0.388414 -4.44089e-16        0.1     1. 1. 1.
     15  -2.13919 0.388414 0   0.1     1. 1. 1.
    22162
    2317  -1.24924 -0.870237 -0.89      0.1     1. 1. 1.
    24182
    2519  -1.24924 -0.870237 0.89       0.1     1. 1. 1.
     202
     21  1.24926 -0.240937 0   0.1     1. 1. 1.
     222
     23  -3.63639e-05 0.642463 0       0.1     1. 1. 1.
     242
     25  -1.24924 -0.240937 0  0.1     1. 1. 1.
    2626# All tesselation triangles
    27278
    … …  
    3030  BACKFACE  0.3 0.3 1.0   0 0
    31311
    32   1.24926 -0.870237 -0.89       2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 -0.89      1. 0. 0.
     32  1.24926 -0.870237 -0.89       2.13922 0.388414 0      -3.63639e-05 1.27176 -0.89      1. 0. 0.
    33331
    3434  1.24926 -0.870237 -0.89       -3.63639e-05 1.27176 -0.89      -1.24924 -0.870237 -0.89        1. 0. 0.
    35351
    36   -3.63639e-05 1.27176 -0.89    -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 -0.89        1. 0. 0.
     36  -3.63639e-05 1.27176 -0.89    -2.13919 0.388414 0     -1.24924 -0.870237 -0.89        1. 0. 0.
    37371
    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.
     38  2.13922 0.388414 0    -3.63639e-05 1.27176 -0.89      -3.63639e-05 1.27176 0.89       1. 0. 0.
    39391
    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.
     40  -3.63639e-05 1.27176 -0.89    -3.63639e-05 1.27176 0.89       -2.13919 0.388414 0     1. 0. 0.
    41411
    42   1.24926 -0.870237 0.89        2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 0.89       1. 0. 0.
     42  1.24926 -0.870237 0.89        2.13922 0.388414 0      -3.63639e-05 1.27176 0.89       1. 0. 0.
    43431
    4444  1.24926 -0.870237 0.89        -3.63639e-05 1.27176 0.89       -1.24924 -0.870237 0.89         1. 0. 0.
    45451
    46   -3.63639e-05 1.27176 0.89     -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 0.89         1. 0. 0.
     46  -3.63639e-05 1.27176 0.89     -2.13919 0.388414 0     -1.24924 -0.870237 0.89         1. 0. 0.
    47471
    48   -2.13919 0.388414 -4.44089e-16        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
     48  -2.13919 0.388414 0   -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    49491
    5050  1.24926 -0.870237 0.89        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    … …  
    5252  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  -1.24924 -0.870237 -0.89        1. 0. 0.
    53531
    54   1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  2.13922 0.388414 -4.44089e-16   1. 0. 0.
     54  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  2.13922 0.388414 0      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   1.54591 -0.450686 -8.88178e-16        5       1 0 0
     61  1.54591 -0.450686 -4.44089e-16        5       1 0 0
    62629
    6363  terminating special property

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

    r0de7e8 r15b670  
    22@header.r3d
    33# All atoms as spheres
    4 2
    5   1.24926 -0.240937 -4.44089e-16        0.1     1. 1. 1.
    6 2
    7   -3.63639e-05 0.642463 -4.44089e-16    0.1     1. 1. 1.
    8 2
    9   -1.24924 -0.240937 -4.44089e-16       0.1     1. 1. 1.
    1042
    115  1.24926 -0.870237 -0.89       0.1     1. 1. 1.
    … …  
    137  1.24926 -0.870237 0.89        0.1     1. 1. 1.
    1482
    15   2.13922 0.388414 -4.44089e-16         0.1     1. 1. 1.
     9  2.13922 0.388414 0    0.1     1. 1. 1.
    16102
    1711  -3.63639e-05 1.27176 -0.89    0.1     1. 1. 1.
    … …  
    1913  -3.63639e-05 1.27176 0.89     0.1     1. 1. 1.
    20142
    21   -2.13919 0.388414 -4.44089e-16        0.1     1. 1. 1.
     15  -2.13919 0.388414 0   0.1     1. 1. 1.
    22162
    2317  -1.24924 -0.870237 -0.89      0.1     1. 1. 1.
    24182
    2519  -1.24924 -0.870237 0.89       0.1     1. 1. 1.
     202
     21  1.24926 -0.240937 0   0.1     1. 1. 1.
     222
     23  -3.63639e-05 0.642463 0       0.1     1. 1. 1.
     242
     25  -1.24924 -0.240937 0  0.1     1. 1. 1.
    2626# All tesselation triangles
    27278
    … …  
    3030  BACKFACE  0.3 0.3 1.0   0 0
    31311
    32   1.24926 -0.870237 -0.89       2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 -0.89      1. 0. 0.
     32  1.24926 -0.870237 -0.89       2.13922 0.388414 0      -3.63639e-05 1.27176 -0.89      1. 0. 0.
    33331
    3434  1.24926 -0.870237 -0.89       -3.63639e-05 1.27176 -0.89      -1.24924 -0.870237 -0.89        1. 0. 0.
    35351
    36   -3.63639e-05 1.27176 -0.89    -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 -0.89        1. 0. 0.
     36  -3.63639e-05 1.27176 -0.89    -2.13919 0.388414 0     -1.24924 -0.870237 -0.89        1. 0. 0.
    37371
    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.
     38  2.13922 0.388414 0    -3.63639e-05 1.27176 -0.89      -3.63639e-05 1.27176 0.89       1. 0. 0.
    39391
    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.
     40  -3.63639e-05 1.27176 -0.89    -3.63639e-05 1.27176 0.89       -2.13919 0.388414 0     1. 0. 0.
    41411
    42   1.24926 -0.870237 0.89        2.13922 0.388414 -4.44089e-16   -3.63639e-05 1.27176 0.89       1. 0. 0.
     42  1.24926 -0.870237 0.89        2.13922 0.388414 0      -3.63639e-05 1.27176 0.89       1. 0. 0.
    43431
    4444  1.24926 -0.870237 0.89        -3.63639e-05 1.27176 0.89       -1.24924 -0.870237 0.89         1. 0. 0.
    45451
    46   -3.63639e-05 1.27176 0.89     -2.13919 0.388414 -4.44089e-16  -1.24924 -0.870237 0.89         1. 0. 0.
     46  -3.63639e-05 1.27176 0.89     -2.13919 0.388414 0     -1.24924 -0.870237 0.89         1. 0. 0.
    47471
    48   -2.13919 0.388414 -4.44089e-16        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
     48  -2.13919 0.388414 0   -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    49491
    5050  1.24926 -0.870237 0.89        -1.24924 -0.870237 -0.89        -1.24924 -0.870237 0.89         1. 0. 0.
    … …  
    5252  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  -1.24924 -0.870237 -0.89        1. 0. 0.
    53531
    54   1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  2.13922 0.388414 -4.44089e-16   1. 0. 0.
     54  1.24926 -0.870237 -0.89       1.24926 -0.870237 0.89  2.13922 0.388414 0      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   1.54591 -0.450686 -8.88178e-16        5       1 0 0
     61  1.54591 -0.450686 -4.44089e-16        5       1 0 0
    62629
    6363  terminating special property
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