Changeset bdb143 for tests/regression


Ignore:
Timestamp:
Jun 28, 2010, 3:38:05 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:
13892b, 51a5c8
Parents:
b2531f (diff), c39cc4 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
git-author:
Frederik Heber <heber@…> (06/28/10 14:53:18)
git-committer:
Frederik Heber <heber@…> (06/28/10 15:38:05)
Message:

Merge branch 'StructureRefactoring' into stable

Conflicts:

molecuilder/src/analysis_bonds.cpp
molecuilder/src/analysis_bonds.hpp
molecuilder/src/builder.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/TestRunnerMain.cpp

  • TESTFIX: Tesselations/heptan - Due to different implementations of GetCircumCenter() sequence of triangles nodes has changed in degenerate case
  • TESTFIX: Tesselation/1-3 - Due to convexity criterion fourth argument (i.e. the value at the node) has changed.

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

Location:
tests/regression/Tesselation
Files:
4 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Tesselation/1/post/NonConvexEnvelope.dat

    rb2531f rbdb143  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 9.78209 2.64589 2.64589 0
    5 9.78209 2.64589 4.42589 0
    6 10.672 3.90454 3.53589 0
    7 8.53279 4.78789 2.64589 0
    8 8.53279 4.78789 4.42589 0
    9 6.39363 3.90454 3.53589 0
    10 7.28359 2.64589 2.64589 0
    11 7.28359 2.64589 4.42589 0
     49.78209 2.64589 2.64589 -9.24443
     59.78209 2.64589 4.42589 -11.4804
     610.672 3.90454 3.53589 -9.35464
     78.53279 4.78789 2.64589 -9.11459
     88.53279 4.78789 4.42589 -9.11459
     96.39363 3.90454 3.53589 -9.35431
     107.28359 2.64589 2.64589 -11.4803
     117.28359 2.64589 4.42589 -9.24433
    1212
    13131 3 4

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

    rb2531f rbdb143  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 9.78209 2.64589 2.64589 0
    5 9.78209 2.64589 4.42589 0
    6 10.672 3.90454 3.53589 0
    7 8.53279 4.78789 2.64589 0
    8 8.53279 4.78789 4.42589 0
    9 6.39363 3.90454 3.53589 0
    10 7.28359 2.64589 2.64589 0
    11 7.28359 2.64589 4.42589 0
     49.78209 2.64589 2.64589 -9.24443
     59.78209 2.64589 4.42589 -11.4804
     610.672 3.90454 3.53589 -9.35464
     78.53279 4.78789 2.64589 -9.11459
     88.53279 4.78789 4.42589 -9.11459
     96.39363 3.90454 3.53589 -9.35431
     107.28359 2.64589 2.64589 -11.4803
     117.28359 2.64589 4.42589 -9.24433
    1212
    13131 3 4

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

    rb2531f rbdb143  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 9.78209 2.64589 2.64589 0
    5 9.78209 2.64589 4.42589 0
    6 10.672 3.90454 3.53589 0
    7 8.53279 4.78789 2.64589 0
    8 8.53279 4.78789 4.42589 0
    9 6.39363 3.90454 3.53589 0
    10 7.28359 2.64589 2.64589 0
    11 7.28359 2.64589 4.42589 0
     49.78209 2.64589 2.64589 -9.24443
     59.78209 2.64589 4.42589 -11.4804
     610.672 3.90454 3.53589 -9.35464
     78.53279 4.78789 2.64589 -9.11459
     88.53279 4.78789 4.42589 -9.11459
     96.39363 3.90454 3.53589 -9.35431
     107.28359 2.64589 2.64589 -11.4803
     117.28359 2.64589 4.42589 -9.24433
    1212
    13131 3 4

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

    rb2531f rbdb143  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 6.9077 1.1106 0.1214 1
    5 0.3612 -3.628 1.323 1
    6 0.4884 -3.5983 -0.4521 3
    7 1.4985 -2.5112 0.5308 4
    8 -1.9534 -3.5752 0.5362 2
    9 -1.1883 -0.199 1.5176 3
    10 -0.7165 -1.6046 2.5129 1
    11 1.7627 -1.4479 -0.8349 4
    12 -1.003 -1.3584 -2.8848 2
    13 0.0217 -2.6629 -2.2008 1
    14 -2.8885 -1.5706 1.7543 2
    15 -2.0579 -3.6765 -1.7622 0
    16 -2.9259 -2.1146 -1.7672 1
    17 1.0353 0.1785 2.542 3
    18 1.6325 -1.3323 1.8306 2
    19 0.7271 1.177 0.3594 3
    20 1.3374 -0.2942 -2.961 2
    21 0.6036 1.0859 -2.1126 3
    22 -3.2034 -0.5041 -1.0881 3
    23 -5.1809 -1.8679 0.9687 1
    24 -4.6025 -2.4721 -0.6025 2
    25 -4.3385 -3.4329 0.8725 0
    26 3.191 1.3217 -2.8354 1
    27 -4.0905 0.6312 1.6028 3
    28 2.8131 1.4776 2.5103 0
    29 3.9137 2.2936 1.3739 0
    30 2.159 2.5738 1.2698 5
    31 3.6606 -0.4593 2.1396 2
    32 3.2007 -1.4419 0.7311 4
    33 -3.3002 2.3589 0.0094 8
    34 -4.377 1.6962 -1.2433 3
    35 5.2593 1.4547 -1.7445 0
    36 4.6863 2.7674 -0.6775 0
    37 5.746 -0.9031 1.204 0
    38 5.1212 -0.8867 -0.4582 4
    39 -5.2641 2.8314 1.4476 0
    40 5.2727 1.6068 1.2828 2
    41 -6.2394 4.6427 0.0632 0
    42 -4.4738 4.5591 -0.1458 3
    43 -5.5506 3.8964 -1.3985 0
    44 -6.7081 0.9923 0.6224 2
    45 -7.5442 2.5597 0.5118 0
    46 -6.8554 1.8134 -0.9499 1
    47 7.1391 2.0447 0.0264 0
     46.9077 1.1106 0.1214 -6.99715
     50.3612 -3.628 1.323 6.00416
     60.4884 -3.5983 -0.4521 11.8428
     71.4985 -2.5112 0.5308 6.07951
     8-1.9534 -3.5752 0.5362 -4.26914
     9-1.1883 -0.199 1.5176 14.2992
     10-0.7165 -1.6046 2.5129 6.2134
     111.7627 -1.4479 -0.8349 7.15053
     12-1.003 -1.3584 -2.8848 32.043
     130.0217 -2.6629 -2.2008 16.8009
     14-2.8885 -1.5706 1.7543 -1.77076
     15-2.0579 -3.6765 -1.7622 -7.05319
     16-2.9259 -2.1146 -1.7672 33.6663
     171.0353 0.1785 2.542 48.8869
     181.6325 -1.3323 1.8306 1.44108
     190.7271 1.177 0.3594 27.9872
     201.3374 -0.2942 -2.961 13.6459
     210.6036 1.0859 -2.1126 98.521
     22-3.2034 -0.5041 -1.0881 8.44805
     23-5.1809 -1.8679 0.9687 -6.07448
     24-4.6025 -2.4721 -0.6025 -6.52057
     25-4.3385 -3.4329 0.8725 -4.12716
     263.191 1.3217 -2.8354 -10.5968
     27-4.0905 0.6312 1.6028 21.8745
     282.8131 1.4776 2.5103 -0.774194
     293.9137 2.2936 1.3739 -2.51806
     302.159 2.5738 1.2698 151.494
     313.6606 -0.4593 2.1396 2.60004
     323.2007 -1.4419 0.7311 2.29272
     33-3.3002 2.3589 0.0094 461.065
     34-4.377 1.6962 -1.2433 43.4649
     355.2593 1.4547 -1.7445 -6.26082
     364.6863 2.7674 -0.6775 -8.55931
     375.746 -0.9031 1.204 -1.29544
     385.1212 -0.8867 -0.4582 31.5177
     39-5.2641 2.8314 1.4476 21.5516
     405.2727 1.6068 1.2828 -2.57271
     41-6.2394 4.6427 0.0632 -9.24392
     42-4.4738 4.5591 -0.1458 62.5211
     43-5.5506 3.8964 -1.3985 -10.3613
     44-6.7081 0.9923 0.6224 -7.08885
     45-7.5442 2.5597 0.5118 -11.4252
     46-6.8554 1.8134 -0.9499 3.80444
     477.1391 2.0447 0.0264 -7.88713
    4848
    49491 32 44
Note: See TracChangeset for help on using the changeset viewer.