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/3/post
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Tesselation/3/post/NonConvexEnvelope.dat

    r0de7e8 r15b670  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 6.9077 1.1106 0.1214 1
    540.3612 -3.628 1.323 1
    650.4884 -3.5983 -0.4521 3
    … …  
    4645-6.8554 1.8134 -0.9499 1
    47467.1391 2.0447 0.0264 0
     476.9077 1.1106 0.1214 1
    4848
    49 1 32 44
    50 1 32 35
    51 1 34 35
    52 23 32 35
    53 17 23 35
    54 8 17 35
    55 8 10 17
    56 3 8 10
    57 3 8 35
    58 3 4 35
    59 4 29 35
    60 29 34 35
    61 2 3 4
    62 2 4 29
    63 2 15 29
    64 15 28 29
    65 28 29 34
    66 2 7 15
    67 7 14 15
    68 14 15 28
    69 14 25 28
    70 25 28 37
    71 28 34 37
    72 1 34 37
    73 1 37 44
    74 25 26 37
    75 25 26 27
    76 26 27 33
    77 26 33 44
    78 26 37 44
    79 14 25 27
    80 14 27 30
    81 6 14 30
    82 6 24 30
    83 24 30 36
    84 30 36 39
    85 27 30 39
    86 27 30 39
    87 16 27 30
    88 16 18 30
    89 16 18 27
    90 18 27 33
    91 18 23 33
    92 6 7 24
    93 6 7 14
    94 7 11 24
    95 11 20 24
    96 20 24 41
    97 24 36 41
    98 36 41 42
    99 11 20 22
    100 5 11 22
    101 5 7 11
    102 2 5 7
    103 36 38 39
    104 36 38 42
    105 18 30 31
    106 30 31 39
    107 31 39 40
    108 9 18 31
    109 9 17 18
    110 17 18 23
    111 9 19 31
    112 9 13 19
    113 13 19 31
    114 13 21 31
    115 21 31 43
    116 31 40 43
    117 9 12 13
    118 9 10 12
    119 9 10 17
    120 12 13 21
    121 12 21 22
    122 5 12 22
    123 3 5 12
    124 2 3 5
    125 3 10 12
    126 20 21 22
    127 20 21 41
    128 21 41 43
    129 41 42 43
    130 23 32 33
    131 32 33 44
    132 40 42 43
    133 38 40 42
    134 38 39 40
     4931 43 44
     5031 34 44
     5133 34 44
     5222 31 34
     5316 22 34
     547 16 34
     557 9 16
     562 7 9
     572 7 34
     582 3 34
     593 28 34
     6028 33 34
     611 2 3
     621 3 28
     631 14 28
     6414 27 28
     6527 28 33
     661 6 14
     676 13 14
     6813 14 27
     6913 24 27
     7024 27 36
     7127 33 36
     7233 36 44
     7336 43 44
     7424 25 36
     7524 25 26
     7625 26 32
     7725 32 43
     7825 36 43
     7913 24 26
     8013 26 29
     815 13 29
     825 23 29
     8323 29 35
     8429 35 38
     8526 29 38
     8626 29 38
     8715 26 29
     8815 17 29
     8915 17 26
     9017 26 32
     9117 22 32
     925 6 23
     935 6 13
     946 10 23
     9510 19 23
     9619 23 40
     9723 35 40
     9835 40 41
     9910 19 21
     1004 10 21
     1014 6 10
     1021 4 6
     10335 37 38
     10435 37 41
     10517 29 30
     10629 30 38
     10730 38 39
     1088 17 30
     1098 16 17
     11016 17 22
     1118 18 30
     1128 12 18
     11312 18 30
     11412 20 30
     11520 30 42
     11630 39 42
     1178 11 12
     1188 9 11
     1198 9 16
     12011 12 20
     12111 20 21
     1224 11 21
     1232 4 11
     1241 2 4
     1252 9 11
     12619 20 21
     12719 20 40
     12820 40 42
     12940 41 42
     13022 31 32
     13131 32 43
     13239 41 42
     13337 39 41
     13437 38 39

  • tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d

    r0de7e8 r15b670  
    33# All atoms as spheres
    442
     5  0.777562 -3.65286 1.28459     0.1     1. 1. 1.
     62
     7  0.904762 -3.62316 -0.490507   0.1     1. 1. 1.
     82
     9  1.91486 -2.53606 0.492393     0.1     1. 1. 1.
     102
     11  -0.587138 -0.162455 -0.830407         0.1     1. 1. 1.
     122
     13  -1.53704 -3.60006 0.497793    0.1     1. 1. 1.
     142
     15  -0.771938 -0.223855 1.47919   0.1     1. 1. 1.
     162
     17  -0.300138 -1.62946 2.47449    0.1     1. 1. 1.
     182
     19  2.17906 -1.47276 -0.873307    0.1     1. 1. 1.
     202
     21  -0.586638 -1.38326 -2.92321   0.1     1. 1. 1.
     222
     23  0.438062 -2.68776 -2.23921    0.1     1. 1. 1.
     242
     25  -2.47214 -1.59546 1.71589     0.1     1. 1. 1.
     262
     27  -1.64154 -3.70136 -1.80061    0.1     1. 1. 1.
     282
     29  -2.50954 -2.13946 -1.80561    0.1     1. 1. 1.
     302
     31  1.45166 0.153645 2.50359      0.1     1. 1. 1.
     322
     33  2.04886 -1.35716 1.79219      0.1     1. 1. 1.
     342
     35  1.14346 1.15214 0.320993      0.1     1. 1. 1.
     362
     37  1.75376 -0.319055 -2.99941    0.1     1. 1. 1.
     382
     39  1.01996 1.06104 -2.15101      0.1     1. 1. 1.
     402
     41  -1.71014 0.133845 0.126293    0.1     1. 1. 1.
     422
     43  -2.78704 -0.528955 -1.12651   0.1     1. 1. 1.
     442
     45  -4.76454 -1.89276 0.930293    0.1     1. 1. 1.
     462
     47  -4.18614 -2.49696 -0.640907   0.1     1. 1. 1.
     482
     49  -3.92214 -3.45776 0.834093    0.1     1. 1. 1.
     502
     51  3.60736 1.29684 -2.87381      0.1     1. 1. 1.
     522
     53  -4.75094 -0.0564554 0.311693  0.1     1. 1. 1.
     542
     55  -3.67414 0.606345 1.56439     0.1     1. 1. 1.
     562
     57  3.22946 1.45274 2.47189       0.1     1. 1. 1.
     582
     59  4.33006 2.26874 1.33549       0.1     1. 1. 1.
     602
     61  2.57536 2.54894 1.23139       0.1     1. 1. 1.
     622
     63  4.07696 -0.484155 2.10119     0.1     1. 1. 1.
     642
     65  3.61706 -1.46676 0.692693     0.1     1. 1. 1.
     662
     67  -2.88384 2.33404 -0.0290068   0.1     1. 1. 1.
     682
     69  -3.96064 1.67134 -1.28171     0.1     1. 1. 1.
     702
     71  5.67566 1.42984 -1.78291      0.1     1. 1. 1.
     722
     73  5.10266 2.74254 -0.715907     0.1     1. 1. 1.
     742
     75  6.16236 -0.927955 1.16559     0.1     1. 1. 1.
     762
     77  5.53756 -0.911555 -0.496607   0.1     1. 1. 1.
     782
     79  -4.84774 2.80654 1.40919      0.1     1. 1. 1.
     802
     81  5.68906 1.58194 1.24439       0.1     1. 1. 1.
     822
     83  -5.82304 4.61784 0.0247932    0.1     1. 1. 1.
     842
     85  -4.05744 4.53424 -0.184207    0.1     1. 1. 1.
     862
     87  -5.13424 3.87154 -1.43691     0.1     1. 1. 1.
     882
     89  -6.29174 0.967445 0.583993    0.1     1. 1. 1.
     902
     91  -7.12784 2.53484 0.473393     0.1     1. 1. 1.
     922
     93  -6.43904 1.78854 -0.988307    0.1     1. 1. 1.
     942
     95  7.55546 2.01984 -0.0120068    0.1     1. 1. 1.
     962
    597  0.939662 -3.01666 0.414493    0.1     1. 1. 1.
    6982
    … …  
    581502
    59151  7.32406 1.08574 0.0829932     0.1     1. 1. 1.
    60 2
    61   0.777562 -3.65286 1.28459     0.1     1. 1. 1.
    62 2
    63   0.904762 -3.62316 -0.490507   0.1     1. 1. 1.
    64 2
    65   1.91486 -2.53606 0.492393     0.1     1. 1. 1.
    66 2
    67   -0.587138 -0.162455 -0.830407         0.1     1. 1. 1.
    68 2
    69   -1.53704 -3.60006 0.497793    0.1     1. 1. 1.
    70 2
    71   -0.771938 -0.223855 1.47919   0.1     1. 1. 1.
    72 2
    73   -0.300138 -1.62946 2.47449    0.1     1. 1. 1.
    74 2
    75   2.17906 -1.47276 -0.873307    0.1     1. 1. 1.
    76 2
    77   -0.586638 -1.38326 -2.92321   0.1     1. 1. 1.
    78 2
    79   0.438062 -2.68776 -2.23921    0.1     1. 1. 1.
    80 2
    81   -2.47214 -1.59546 1.71589     0.1     1. 1. 1.
    82 2
    83   -1.64154 -3.70136 -1.80061    0.1     1. 1. 1.
    84 2
    85   -2.50954 -2.13946 -1.80561    0.1     1. 1. 1.
    86 2
    87   1.45166 0.153645 2.50359      0.1     1. 1. 1.
    88 2
    89   2.04886 -1.35716 1.79219      0.1     1. 1. 1.
    90 2
    91   1.14346 1.15214 0.320993      0.1     1. 1. 1.
    92 2
    93   1.75376 -0.319055 -2.99941    0.1     1. 1. 1.
    94 2
    95   1.01996 1.06104 -2.15101      0.1     1. 1. 1.
    96 2
    97   -1.71014 0.133845 0.126293    0.1     1. 1. 1.
    98 2
    99   -2.78704 -0.528955 -1.12651   0.1     1. 1. 1.
    100 2
    101   -4.76454 -1.89276 0.930293    0.1     1. 1. 1.
    102 2
    103   -4.18614 -2.49696 -0.640907   0.1     1. 1. 1.
    104 2
    105   -3.92214 -3.45776 0.834093    0.1     1. 1. 1.
    106 2
    107   3.60736 1.29684 -2.87381      0.1     1. 1. 1.
    108 2
    109   -4.75094 -0.0564554 0.311693  0.1     1. 1. 1.
    110 2
    111   -3.67414 0.606345 1.56439     0.1     1. 1. 1.
    112 2
    113   3.22946 1.45274 2.47189       0.1     1. 1. 1.
    114 2
    115   4.33006 2.26874 1.33549       0.1     1. 1. 1.
    116 2
    117   2.57536 2.54894 1.23139       0.1     1. 1. 1.
    118 2
    119   4.07696 -0.484155 2.10119     0.1     1. 1. 1.
    120 2
    121   3.61706 -1.46676 0.692693     0.1     1. 1. 1.
    122 2
    123   -2.88384 2.33404 -0.0290068   0.1     1. 1. 1.
    124 2
    125   -3.96064 1.67134 -1.28171     0.1     1. 1. 1.
    126 2
    127   5.67566 1.42984 -1.78291      0.1     1. 1. 1.
    128 2
    129   5.10266 2.74254 -0.715907     0.1     1. 1. 1.
    130 2
    131   6.16236 -0.927955 1.16559     0.1     1. 1. 1.
    132 2
    133   5.53756 -0.911555 -0.496607   0.1     1. 1. 1.
    134 2
    135   -4.84774 2.80654 1.40919      0.1     1. 1. 1.
    136 2
    137   5.68906 1.58194 1.24439       0.1     1. 1. 1.
    138 2
    139   -5.82304 4.61784 0.0247932    0.1     1. 1. 1.
    140 2
    141   -4.05744 4.53424 -0.184207    0.1     1. 1. 1.
    142 2
    143   -5.13424 3.87154 -1.43691     0.1     1. 1. 1.
    144 2
    145   -6.29174 0.967445 0.583993    0.1     1. 1. 1.
    146 2
    147   -7.12784 2.53484 0.473393     0.1     1. 1. 1.
    148 2
    149   -6.43904 1.78854 -0.988307    0.1     1. 1. 1.
    150 2
    151   7.55546 2.01984 -0.0120068    0.1     1. 1. 1.
    152152# All tesselation triangles
    1531538
    … …  
    156156  BACKFACE  0.3 0.3 1.0   0 0
    1571571
    158   7.32406 1.08574 0.0829932     5.67566 1.42984 -1.78291        7.55546 2.01984 -0.0120068      1. 0. 0.
    159 1
    160   7.32406 1.08574 0.0829932     5.67566 1.42984 -1.78291        5.53756 -0.911555 -0.496607     1. 0. 0.
    161 1
    162   7.32406 1.08574 0.0829932     6.16236 -0.927955 1.16559       5.53756 -0.911555 -0.496607     1. 0. 0.
     158  5.67566 1.42984 -1.78291      7.55546 2.01984 -0.0120068      7.32406 1.08574 0.0829932       1. 0. 0.
     1591
     160  5.67566 1.42984 -1.78291      5.53756 -0.911555 -0.496607     7.32406 1.08574 0.0829932       1. 0. 0.
     1611
     162  6.16236 -0.927955 1.16559     5.53756 -0.911555 -0.496607     7.32406 1.08574 0.0829932       1. 0. 0.
    1631631
    164164  3.60736 1.29684 -2.87381      5.67566 1.42984 -1.78291        5.53756 -0.911555 -0.496607     1. 0. 0.
    … …  
    202202  4.07696 -0.484155 2.10119     6.16236 -0.927955 1.16559       5.68906 1.58194 1.24439         1. 0. 0.
    2032031
    204   7.32406 1.08574 0.0829932     6.16236 -0.927955 1.16559       5.68906 1.58194 1.24439         1. 0. 0.
    205 1
    206   7.32406 1.08574 0.0829932     5.68906 1.58194 1.24439         7.55546 2.01984 -0.0120068      1. 0. 0.
     204  6.16236 -0.927955 1.16559     5.68906 1.58194 1.24439         7.32406 1.08574 0.0829932       1. 0. 0.
     2051
     206  5.68906 1.58194 1.24439       7.55546 2.01984 -0.0120068      7.32406 1.08574 0.0829932       1. 0. 0.
    2072071
    208208  3.22946 1.45274 2.47189       4.33006 2.26874 1.33549         5.68906 1.58194 1.24439         1. 0. 0.
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