Changeset 0b2dd2 for tests


Ignore:
Timestamp:
Dec 16, 2009, 4:18:46 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:
125b3c
Parents:
009e37b (diff), 482373 (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.
Message:

Merge branch 'FixTestSuite' into FixDegeneratedTesselation

Location:
tests
Files:
9 edited

Legend:

Unmodified
Added
Removed

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

    r009e37b r0b2dd2  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H08_ H09_ H11", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.78209 2.64589 2.64589 0
    559.78209 2.64589 4.42589 0
    … …  
    13131 3 4
    14141 4 7
     154 6 7
    15163 4 5
    16 1 7 8
    17 1 2 8
    18 4 6 7
     174 5 6
    19182 3 5
    20 4 5 6
    21 6 7 8
    22 1 2 3
    23192 5 8
    24205 6 8
     216 7 8
     221 2 7
     232 7 8
     241 2 3

  • tests/regression/Tesselation/1/post/NonConvexEnvelope.r3d

    r009e37b r0b2dd2  
    3434  1.37419 -0.89433 -0.89        0.12489 1.24767 -0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
    35351
    36   2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
    37 1
    38   1.37419 -0.89433 -0.89        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
    39 1
    40   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 0.89  1. 0. 0.
    41 1
    4236  0.12489 1.24767 -0.89         -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 -0.89         1. 0. 0.
    43371
    44   1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
     38  2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
    45391
    4640  0.12489 1.24767 -0.89         0.12489 1.24767 0.89    -2.01426 0.364321 -4.44089e-16  1. 0. 0.
    47411
    48   -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
    49 1
    50   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -4.44089e-16   1. 0. 0.
     42  1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
    51431
    5244  1.37419 -0.89433 0.89         0.12489 1.24767 0.89    -1.12431 -0.89433 0.89  1. 0. 0.
    53451
    5446  0.12489 1.24767 0.89  -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 0.89  1. 0. 0.
     471
     48  -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     491
     50  1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
     511
     52  1.37419 -0.89433 0.89         -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     531
     54  1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -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   -1.00456 0.23922 0.593333     5       1 0 0
     61  1.67084 -0.47478 -8.88178e-16 5       1 0 0
    62629
    6363  terminating special property

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

    r009e37b r0b2dd2  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H08_ H09_ H11", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.78209 2.64589 2.64589 0
    559.78209 2.64589 4.42589 0
    … …  
    13131 3 4
    14141 4 7
     154 6 7
    15163 4 5
    16 1 7 8
    17 1 2 8
    18 4 6 7
     174 5 6
    19182 3 5
    20 4 5 6
    21 6 7 8
    22 1 2 3
    23192 5 8
    24205 6 8
     216 7 8
     221 2 7
     232 7 8
     241 2 3

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

    r009e37b r0b2dd2  
    3434  1.37419 -0.89433 -0.89        0.12489 1.24767 -0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
    35351
    36   2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
    37 1
    38   1.37419 -0.89433 -0.89        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
    39 1
    40   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 0.89  1. 0. 0.
    41 1
    4236  0.12489 1.24767 -0.89         -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 -0.89         1. 0. 0.
    43371
    44   1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
     38  2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
    45391
    4640  0.12489 1.24767 -0.89         0.12489 1.24767 0.89    -2.01426 0.364321 -4.44089e-16  1. 0. 0.
    47411
    48   -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
    49 1
    50   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -4.44089e-16   1. 0. 0.
     42  1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
    51431
    5244  1.37419 -0.89433 0.89         0.12489 1.24767 0.89    -1.12431 -0.89433 0.89  1. 0. 0.
    53451
    5446  0.12489 1.24767 0.89  -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 0.89  1. 0. 0.
     471
     48  -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     491
     50  1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
     511
     52  1.37419 -0.89433 0.89         -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     531
     54  1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -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   -1.00456 0.23922 0.593333     5       1 0 0
     61  1.67084 -0.47478 -8.88178e-16 5       1 0 0
    62629
    6363  terminating special property

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

    r009e37b r0b2dd2  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H08_ H09_ H11", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.78209 2.64589 2.64589 0
    559.78209 2.64589 4.42589 0
    … …  
    13131 3 4
    14141 4 7
     154 6 7
    15163 4 5
    16 1 7 8
    17 1 2 8
    18 4 6 7
     174 5 6
    19182 3 5
    20 4 5 6
    21 6 7 8
    22 1 2 3
    23192 5 8
    24205 6 8
     216 7 8
     221 2 7
     232 7 8
     241 2 3

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

    r009e37b r0b2dd2  
    3434  1.37419 -0.89433 -0.89        0.12489 1.24767 -0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
    35351
    36   2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
    37 1
    38   1.37419 -0.89433 -0.89        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
    39 1
    40   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 0.89  1. 0. 0.
    41 1
    4236  0.12489 1.24767 -0.89         -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 -0.89         1. 0. 0.
    43371
    44   1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
     38  2.26414 0.364321 -4.44089e-16         0.12489 1.24767 -0.89   0.12489 1.24767 0.89    1. 0. 0.
    45391
    4640  0.12489 1.24767 -0.89         0.12489 1.24767 0.89    -2.01426 0.364321 -4.44089e-16  1. 0. 0.
    47411
    48   -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
    49 1
    50   1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -4.44089e-16   1. 0. 0.
     42  1.37419 -0.89433 0.89         2.26414 0.364321 -4.44089e-16   0.12489 1.24767 0.89    1. 0. 0.
    51431
    5244  1.37419 -0.89433 0.89         0.12489 1.24767 0.89    -1.12431 -0.89433 0.89  1. 0. 0.
    53451
    5446  0.12489 1.24767 0.89  -2.01426 0.364321 -4.44089e-16  -1.12431 -0.89433 0.89  1. 0. 0.
     471
     48  -2.01426 0.364321 -4.44089e-16        -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     491
     50  1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   -1.12431 -0.89433 -0.89         1. 0. 0.
     511
     52  1.37419 -0.89433 0.89         -1.12431 -0.89433 -0.89         -1.12431 -0.89433 0.89  1. 0. 0.
     531
     54  1.37419 -0.89433 -0.89        1.37419 -0.89433 0.89   2.26414 0.364321 -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   -1.00456 0.23922 0.593333     5       1 0 0
     61  1.67084 -0.47478 -8.88178e-16 5       1 0 0
    62629
    6363  terminating special property

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

    r009e37b r0b2dd2  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H49_ H50_ H51", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    446.9077 1.1106 0.1214 1
    550.3612 -3.628 1.323 1
    … …  
    28282.8131 1.4776 2.5103 0
    29293.9137 2.2936 1.3739 0
    30 2.159 2.5738 1.2698 2
     302.159 2.5738 1.2698 5
    31313.6606 -0.4593 2.1396 2
    32323.2007 -1.4419 0.7311 4
    33 -3.3002 2.3589 0.0094 5
     33-3.3002 2.3589 0.0094 8
    3434-4.377 1.6962 -1.2433 3
    35355.2593 1.4547 -1.7445 0
    … …  
    40405.2727 1.6068 1.2828 2
    4141-6.2394 4.6427 0.0632 0
    42 -4.4738 4.5591 -0.1458 1
     42-4.4738 4.5591 -0.1458 3
    4343-5.5506 3.8964 -1.3985 0
    4444-6.7081 0.9923 0.6224 2
    … …  
    49491 32 44
    50501 32 35
    51 32 33 44
    52511 34 35
    535223 32 35
    54 23 32 33
     5317 23 35
     548 17 35
     558 10 17
     563 8 10
     573 8 35
     583 4 35
     594 29 35
     6029 34 35
     612 3 4
     622 4 29
     632 15 29
     6415 28 29
     6528 29 34
     662 7 15
     677 14 15
     6814 15 28
     6914 25 28
     7025 28 37
     7128 34 37
     721 34 37
     731 37 44
     7425 26 37
     7525 26 27
     7626 27 33
    557726 33 44
    56 1 34 37
    57 29 34 35
    58 17 23 35
    59 18 23 33
    60 26 27 33
    617826 37 44
    62 1 37 44
    63 28 34 37
    64 28 29 34
    65 4 29 35
    66 17 18 23
    67 8 17 35
    68 18 27 33
    69 25 26 27
    70 25 26 37
    71 25 28 37
    72 15 28 29
    73 2 4 29
    74 3 4 35
    75 9 17 18
    76 8 10 17
    77 3 8 35
    78 16 18 27
    797914 25 27
    80 14 25 28
    81 14 15 28
    82 2 15 29
    83 2 3 4
    84 9 10 17
    85 9 18 31
    86 3 8 10
    87 16 18 30
    88 16 27 30
    898014 27 30
    90 7 14 15
    91 2 7 15
    92 2 3 5
    93 9 10 12
    94 9 19 31
    95 18 30 31
    96 3 10 12
    97816 14 30
     826 24 30
     8324 30 36
     8430 36 39
     8527 30 39
     866 7 24
    98876 7 14
    99 2 5 7
    100 3 5 12
    101 9 12 13
    102 9 13 19
    103 13 19 31
    104 30 31 39
    105 6 24 30
    106 6 7 24
    107 5 7 11
    108 5 12 22
    109 12 13 21
    110 13 21 31
    111 27 30 39
    112 31 39 40
    113 24 30 36
    114887 11 24
    115 5 11 22
    116 12 21 22
    117 21 31 43
    118 31 40 43
    119 40 42 43
    120 41 42 43
    121 21 41 43
    122 20 21 41
     8911 20 24
    1239020 24 41
    1249124 36 41
    1259236 41 42
     9311 20 22
     945 11 22
     955 7 11
     962 5 7
     9727 30 39
     9816 27 30
     9916 18 30
     10016 18 27
     10118 27 33
     10218 23 33
     10336 38 39
    12610436 38 42
     10518 30 31
     10630 31 39
     10731 39 40
     1089 18 31
     1099 17 18
     11017 18 23
     1119 19 31
     1129 13 19
     11313 19 31
     11413 21 31
     11521 31 43
     11631 40 43
     1179 12 13
     1189 10 12
     1199 10 17
     12012 13 21
     12112 21 22
     1225 12 22
     1233 5 12
     1242 3 5
     1253 10 12
     12620 21 22
     12720 21 41
     12821 41 43
     12941 42 43
     13023 32 33
     13132 33 44
     13240 42 43
    12713338 40 42
    12813438 39 40
    129 36 38 39
    130 30 36 39
    131 27 30 39
    132 11 20 24
    133 11 20 22
    134 20 21 22

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

    r009e37b r0b2dd2  
    160160  7.33693 1.04442 0.0886712     5.68853 1.38852 -1.77723        5.55043 -0.952879 -0.490929     1. 0. 0.
    1611611
     162  7.33693 1.04442 0.0886712     6.17523 -0.969279 1.17127       5.55043 -0.952879 -0.490929     1. 0. 0.
     1631
     164  3.62023 1.25552 -2.86813      5.68853 1.38852 -1.77723        5.55043 -0.952879 -0.490929     1. 0. 0.
     1651
     166  1.76663 -0.360379 -2.99373    3.62023 1.25552 -2.86813        5.55043 -0.952879 -0.490929     1. 0. 0.
     1671
     168  2.19193 -1.51408 -0.867629    1.76663 -0.360379 -2.99373      5.55043 -0.952879 -0.490929     1. 0. 0.
     1691
     170  2.19193 -1.51408 -0.867629    0.450934 -2.72908 -2.23353      1.76663 -0.360379 -2.99373      1. 0. 0.
     1711
     172  0.917634 -3.66448 -0.484829   2.19193 -1.51408 -0.867629      0.450934 -2.72908 -2.23353      1. 0. 0.
     1731
     174  0.917634 -3.66448 -0.484829   2.19193 -1.51408 -0.867629      5.55043 -0.952879 -0.490929     1. 0. 0.
     1751
     176  0.917634 -3.66448 -0.484829   1.92773 -2.57738 0.498071       5.55043 -0.952879 -0.490929     1. 0. 0.
     1771
     178  1.92773 -2.57738 0.498071     3.62993 -1.50808 0.698371       5.55043 -0.952879 -0.490929     1. 0. 0.
     1791
     180  3.62993 -1.50808 0.698371     6.17523 -0.969279 1.17127       5.55043 -0.952879 -0.490929     1. 0. 0.
     1811
     182  0.790434 -3.69418 1.29027     0.917634 -3.66448 -0.484829     1.92773 -2.57738 0.498071       1. 0. 0.
     1831
     184  0.790434 -3.69418 1.29027     1.92773 -2.57738 0.498071       3.62993 -1.50808 0.698371       1. 0. 0.
     1851
     186  0.790434 -3.69418 1.29027     2.06173 -1.39848 1.79787        3.62993 -1.50808 0.698371       1. 0. 0.
     1871
     188  2.06173 -1.39848 1.79787      4.08983 -0.525479 2.10687       3.62993 -1.50808 0.698371       1. 0. 0.
     1891
     190  4.08983 -0.525479 2.10687     3.62993 -1.50808 0.698371       6.17523 -0.969279 1.17127       1. 0. 0.
     1911
     192  0.790434 -3.69418 1.29027     -0.287266 -1.67078 2.48017      2.06173 -1.39848 1.79787        1. 0. 0.
     1931
     194  -0.287266 -1.67078 2.48017    1.46453 0.112321 2.50927        2.06173 -1.39848 1.79787        1. 0. 0.
     1951
     196  1.46453 0.112321 2.50927      2.06173 -1.39848 1.79787        4.08983 -0.525479 2.10687       1. 0. 0.
     1971
     198  1.46453 0.112321 2.50927      3.24233 1.41142 2.47757         4.08983 -0.525479 2.10687       1. 0. 0.
     1991
     200  3.24233 1.41142 2.47757       4.08983 -0.525479 2.10687       5.70193 1.54062 1.25007         1. 0. 0.
     2011
     202  4.08983 -0.525479 2.10687     6.17523 -0.969279 1.17127       5.70193 1.54062 1.25007         1. 0. 0.
     2031
     204  7.33693 1.04442 0.0886712     6.17523 -0.969279 1.17127       5.70193 1.54062 1.25007         1. 0. 0.
     2051
     206  7.33693 1.04442 0.0886712     5.70193 1.54062 1.25007         7.56833 1.97852 -0.00632877     1. 0. 0.
     2071
     208  3.24233 1.41142 2.47757       4.34293 2.22742 1.34117         5.70193 1.54062 1.25007         1. 0. 0.
     2091
     210  3.24233 1.41142 2.47757       4.34293 2.22742 1.34117         2.58823 2.50762 1.23707         1. 0. 0.
     2111
     212  4.34293 2.22742 1.34117       2.58823 2.50762 1.23707         5.11553 2.70122 -0.710229       1. 0. 0.
     2131
     214  4.34293 2.22742 1.34117       5.11553 2.70122 -0.710229       7.56833 1.97852 -0.00632877     1. 0. 0.
     2151
     216  4.34293 2.22742 1.34117       5.70193 1.54062 1.25007         7.56833 1.97852 -0.00632877     1. 0. 0.
     2171
     218  1.46453 0.112321 2.50927      3.24233 1.41142 2.47757         2.58823 2.50762 1.23707         1. 0. 0.
     2191
     220  1.46453 0.112321 2.50927      2.58823 2.50762 1.23707         -2.87097 2.29272 -0.0233288     1. 0. 0.
     2211
     222  -0.759066 -0.265179 1.48487   1.46453 0.112321 2.50927        -2.87097 2.29272 -0.0233288     1. 0. 0.
     2231
     224  -0.759066 -0.265179 1.48487   -3.66127 0.565021 1.57007       -2.87097 2.29272 -0.0233288     1. 0. 0.
     2251
     226  -3.66127 0.565021 1.57007     -2.87097 2.29272 -0.0233288     -4.83487 2.76522 1.41487        1. 0. 0.
     2271
     228  -2.87097 2.29272 -0.0233288   -4.83487 2.76522 1.41487        -4.04457 4.49292 -0.178529      1. 0. 0.
     2291
     230  2.58823 2.50762 1.23707       -2.87097 2.29272 -0.0233288     -4.04457 4.49292 -0.178529      1. 0. 0.
     2311
     232  -0.759066 -0.265179 1.48487   -0.287266 -1.67078 2.48017      -3.66127 0.565021 1.57007       1. 0. 0.
     2331
     234  -0.759066 -0.265179 1.48487   -0.287266 -1.67078 2.48017      1.46453 0.112321 2.50927        1. 0. 0.
     2351
     236  -0.287266 -1.67078 2.48017    -2.45927 -1.63678 1.72157       -3.66127 0.565021 1.57007       1. 0. 0.
     2371
     238  -2.45927 -1.63678 1.72157     -4.75167 -1.93408 0.935971      -3.66127 0.565021 1.57007       1. 0. 0.
     2391
     240  -4.75167 -1.93408 0.935971    -3.66127 0.565021 1.57007       -6.27887 0.926121 0.589671      1. 0. 0.
     2411
     242  -3.66127 0.565021 1.57007     -4.83487 2.76522 1.41487        -6.27887 0.926121 0.589671      1. 0. 0.
     2431
     244  -4.83487 2.76522 1.41487      -6.27887 0.926121 0.589671      -7.11497 2.49352 0.479071       1. 0. 0.
     2451
     246  -2.45927 -1.63678 1.72157     -4.75167 -1.93408 0.935971      -3.90927 -3.49908 0.839771      1. 0. 0.
     2471
     248  -1.52417 -3.64138 0.503471    -2.45927 -1.63678 1.72157       -3.90927 -3.49908 0.839771      1. 0. 0.
     2491
     250  -1.52417 -3.64138 0.503471    -0.287266 -1.67078 2.48017      -2.45927 -1.63678 1.72157       1. 0. 0.
     2511
     252  0.790434 -3.69418 1.29027     -1.52417 -3.64138 0.503471      -0.287266 -1.67078 2.48017      1. 0. 0.
     2531
     254  2.58823 2.50762 1.23707       -2.87097 2.29272 -0.0233288     -4.04457 4.49292 -0.178529      1. 0. 0.
     2551
     256  1.15633 1.11082 0.326671      2.58823 2.50762 1.23707         -2.87097 2.29272 -0.0233288     1. 0. 0.
     2571
     258  1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        -2.87097 2.29272 -0.0233288     1. 0. 0.
     2591
     260  1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        2.58823 2.50762 1.23707         1. 0. 0.
     2611
     262  1.03283 1.01972 -2.14533      2.58823 2.50762 1.23707         5.11553 2.70122 -0.710229       1. 0. 0.
     2631
     264  1.03283 1.01972 -2.14533      3.62023 1.25552 -2.86813        5.11553 2.70122 -0.710229       1. 0. 0.
     2651
     266  -4.83487 2.76522 1.41487      -5.81017 4.57652 0.0304712      -4.04457 4.49292 -0.178529      1. 0. 0.
     2671
     268  -4.83487 2.76522 1.41487      -5.81017 4.57652 0.0304712      -7.11497 2.49352 0.479071       1. 0. 0.
     2691
     270  1.03283 1.01972 -2.14533      -2.87097 2.29272 -0.0233288     -3.94777 1.63002 -1.27603       1. 0. 0.
     2711
     272  -2.87097 2.29272 -0.0233288   -3.94777 1.63002 -1.27603       -4.04457 4.49292 -0.178529      1. 0. 0.
     2731
     274  -3.94777 1.63002 -1.27603     -4.04457 4.49292 -0.178529      -5.12137 3.83022 -1.43123       1. 0. 0.
     2751
     276  -0.573766 -1.42458 -2.91753   1.03283 1.01972 -2.14533        -3.94777 1.63002 -1.27603       1. 0. 0.
     2771
     278  -0.573766 -1.42458 -2.91753   1.76663 -0.360379 -2.99373      1.03283 1.01972 -2.14533        1. 0. 0.
     2791
     280  1.76663 -0.360379 -2.99373    1.03283 1.01972 -2.14533        3.62023 1.25552 -2.86813        1. 0. 0.
     2811
     282  -0.573766 -1.42458 -2.91753   -2.77417 -0.570279 -1.12083     -3.94777 1.63002 -1.27603       1. 0. 0.
     2831
     284  -0.573766 -1.42458 -2.91753   -2.49667 -2.18078 -1.79993      -2.77417 -0.570279 -1.12083     1. 0. 0.
     2851
     286  -2.49667 -2.18078 -1.79993    -2.77417 -0.570279 -1.12083     -3.94777 1.63002 -1.27603       1. 0. 0.
     2871
     288  -2.49667 -2.18078 -1.79993    -4.17327 -2.53828 -0.635229     -3.94777 1.63002 -1.27603       1. 0. 0.
     2891
     290  -4.17327 -2.53828 -0.635229   -3.94777 1.63002 -1.27603       -6.42617 1.74722 -0.982629      1. 0. 0.
     2911
     292  -3.94777 1.63002 -1.27603     -5.12137 3.83022 -1.43123       -6.42617 1.74722 -0.982629      1. 0. 0.
     2931
     294  -0.573766 -1.42458 -2.91753   -1.62867 -3.74268 -1.79493      -2.49667 -2.18078 -1.79993      1. 0. 0.
     2951
     296  -0.573766 -1.42458 -2.91753   0.450934 -2.72908 -2.23353      -1.62867 -3.74268 -1.79493      1. 0. 0.
     2971
     298  -0.573766 -1.42458 -2.91753   0.450934 -2.72908 -2.23353      1.76663 -0.360379 -2.99373      1. 0. 0.
     2991
     300  -1.62867 -3.74268 -1.79493    -2.49667 -2.18078 -1.79993      -4.17327 -2.53828 -0.635229     1. 0. 0.
     3011
     302  -1.62867 -3.74268 -1.79493    -4.17327 -2.53828 -0.635229     -3.90927 -3.49908 0.839771      1. 0. 0.
     3031
     304  -1.52417 -3.64138 0.503471    -1.62867 -3.74268 -1.79493      -3.90927 -3.49908 0.839771      1. 0. 0.
     3051
     306  0.917634 -3.66448 -0.484829   -1.52417 -3.64138 0.503471      -1.62867 -3.74268 -1.79493      1. 0. 0.
     3071
     308  0.790434 -3.69418 1.29027     0.917634 -3.66448 -0.484829     -1.52417 -3.64138 0.503471      1. 0. 0.
     3091
     310  0.917634 -3.66448 -0.484829   0.450934 -2.72908 -2.23353      -1.62867 -3.74268 -1.79493      1. 0. 0.
     3111
     312  -4.75167 -1.93408 0.935971    -4.17327 -2.53828 -0.635229     -3.90927 -3.49908 0.839771      1. 0. 0.
     3131
     314  -4.75167 -1.93408 0.935971    -4.17327 -2.53828 -0.635229     -6.27887 0.926121 0.589671      1. 0. 0.
     3151
     316  -4.17327 -2.53828 -0.635229   -6.27887 0.926121 0.589671      -6.42617 1.74722 -0.982629      1. 0. 0.
     3171
     318  -6.27887 0.926121 0.589671    -7.11497 2.49352 0.479071       -6.42617 1.74722 -0.982629      1. 0. 0.
     3191
     320  3.62023 1.25552 -2.86813      5.68853 1.38852 -1.77723        5.11553 2.70122 -0.710229       1. 0. 0.
     3211
    162322  5.68853 1.38852 -1.77723      5.11553 2.70122 -0.710229       7.56833 1.97852 -0.00632877     1. 0. 0.
    1633231
    164   7.33693 1.04442 0.0886712     6.17523 -0.969279 1.17127       5.55043 -0.952879 -0.490929     1. 0. 0.
    165 1
    166   3.62023 1.25552 -2.86813      5.68853 1.38852 -1.77723        5.55043 -0.952879 -0.490929     1. 0. 0.
    167 1
    168   3.62023 1.25552 -2.86813      5.68853 1.38852 -1.77723        5.11553 2.70122 -0.710229       1. 0. 0.
    169 1
    170   4.34293 2.22742 1.34117       5.11553 2.70122 -0.710229       7.56833 1.97852 -0.00632877     1. 0. 0.
    171 1
    172   7.33693 1.04442 0.0886712     6.17523 -0.969279 1.17127       5.70193 1.54062 1.25007         1. 0. 0.
    173 1
    174   3.62993 -1.50808 0.698371     6.17523 -0.969279 1.17127       5.55043 -0.952879 -0.490929     1. 0. 0.
    175 1
    176   1.76663 -0.360379 -2.99373    3.62023 1.25552 -2.86813        5.55043 -0.952879 -0.490929     1. 0. 0.
    177 1
    178   1.03283 1.01972 -2.14533      3.62023 1.25552 -2.86813        5.11553 2.70122 -0.710229       1. 0. 0.
    179 1
    180   4.34293 2.22742 1.34117       2.58823 2.50762 1.23707         5.11553 2.70122 -0.710229       1. 0. 0.
    181 1
    182   4.34293 2.22742 1.34117       5.70193 1.54062 1.25007         7.56833 1.97852 -0.00632877     1. 0. 0.
    183 1
    184   7.33693 1.04442 0.0886712     5.70193 1.54062 1.25007         7.56833 1.97852 -0.00632877     1. 0. 0.
    185 1
    186   4.08983 -0.525479 2.10687     6.17523 -0.969279 1.17127       5.70193 1.54062 1.25007         1. 0. 0.
    187 1
    188   4.08983 -0.525479 2.10687     3.62993 -1.50808 0.698371       6.17523 -0.969279 1.17127       1. 0. 0.
    189 1
    190   1.92773 -2.57738 0.498071     3.62993 -1.50808 0.698371       5.55043 -0.952879 -0.490929     1. 0. 0.
    191 1
    192   1.76663 -0.360379 -2.99373    1.03283 1.01972 -2.14533        3.62023 1.25552 -2.86813        1. 0. 0.
    193 1
    194   2.19193 -1.51408 -0.867629    1.76663 -0.360379 -2.99373      5.55043 -0.952879 -0.490929     1. 0. 0.
    195 1
    196   1.03283 1.01972 -2.14533      2.58823 2.50762 1.23707         5.11553 2.70122 -0.710229       1. 0. 0.
    197 1
    198   3.24233 1.41142 2.47757       4.34293 2.22742 1.34117         2.58823 2.50762 1.23707         1. 0. 0.
    199 1
    200   3.24233 1.41142 2.47757       4.34293 2.22742 1.34117         5.70193 1.54062 1.25007         1. 0. 0.
    201 1
    202   3.24233 1.41142 2.47757       4.08983 -0.525479 2.10687       5.70193 1.54062 1.25007         1. 0. 0.
    203 1
    204   2.06173 -1.39848 1.79787      4.08983 -0.525479 2.10687       3.62993 -1.50808 0.698371       1. 0. 0.
    205 1
    206   0.790434 -3.69418 1.29027     1.92773 -2.57738 0.498071       3.62993 -1.50808 0.698371       1. 0. 0.
    207 1
    208   0.917634 -3.66448 -0.484829   1.92773 -2.57738 0.498071       5.55043 -0.952879 -0.490929     1. 0. 0.
    209 1
    210   -0.573766 -1.42458 -2.91753   1.76663 -0.360379 -2.99373      1.03283 1.01972 -2.14533        1. 0. 0.
    211 1
    212   2.19193 -1.51408 -0.867629    0.450934 -2.72908 -2.23353      1.76663 -0.360379 -2.99373      1. 0. 0.
    213 1
    214   0.917634 -3.66448 -0.484829   2.19193 -1.51408 -0.867629      5.55043 -0.952879 -0.490929     1. 0. 0.
    215 1
    216   1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        2.58823 2.50762 1.23707         1. 0. 0.
    217 1
    218   1.46453 0.112321 2.50927      3.24233 1.41142 2.47757         2.58823 2.50762 1.23707         1. 0. 0.
    219 1
    220   1.46453 0.112321 2.50927      3.24233 1.41142 2.47757         4.08983 -0.525479 2.10687       1. 0. 0.
    221 1
    222   1.46453 0.112321 2.50927      2.06173 -1.39848 1.79787        4.08983 -0.525479 2.10687       1. 0. 0.
    223 1
    224   0.790434 -3.69418 1.29027     2.06173 -1.39848 1.79787        3.62993 -1.50808 0.698371       1. 0. 0.
    225 1
    226   0.790434 -3.69418 1.29027     0.917634 -3.66448 -0.484829     1.92773 -2.57738 0.498071       1. 0. 0.
    227 1
    228   -0.573766 -1.42458 -2.91753   0.450934 -2.72908 -2.23353      1.76663 -0.360379 -2.99373      1. 0. 0.
    229 1
    230   -0.573766 -1.42458 -2.91753   1.03283 1.01972 -2.14533        -3.94777 1.63002 -1.27603       1. 0. 0.
    231 1
    232   0.917634 -3.66448 -0.484829   2.19193 -1.51408 -0.867629      0.450934 -2.72908 -2.23353      1. 0. 0.
    233 1
    234   1.15633 1.11082 0.326671      1.03283 1.01972 -2.14533        -2.87097 2.29272 -0.0233288     1. 0. 0.
    235 1
    236   1.15633 1.11082 0.326671      2.58823 2.50762 1.23707         -2.87097 2.29272 -0.0233288     1. 0. 0.
    237 1
    238   1.46453 0.112321 2.50927      2.58823 2.50762 1.23707         -2.87097 2.29272 -0.0233288     1. 0. 0.
    239 1
    240   -0.287266 -1.67078 2.48017    1.46453 0.112321 2.50927        2.06173 -1.39848 1.79787        1. 0. 0.
    241 1
    242   0.790434 -3.69418 1.29027     -0.287266 -1.67078 2.48017      2.06173 -1.39848 1.79787        1. 0. 0.
    243 1
    244   0.790434 -3.69418 1.29027     0.917634 -3.66448 -0.484829     -1.52417 -3.64138 0.503471      1. 0. 0.
    245 1
    246   -0.573766 -1.42458 -2.91753   0.450934 -2.72908 -2.23353      -1.62867 -3.74268 -1.79493      1. 0. 0.
    247 1
    248   -0.573766 -1.42458 -2.91753   -2.77417 -0.570279 -1.12083     -3.94777 1.63002 -1.27603       1. 0. 0.
    249 1
    250   1.03283 1.01972 -2.14533      -2.87097 2.29272 -0.0233288     -3.94777 1.63002 -1.27603       1. 0. 0.
    251 1
    252   0.917634 -3.66448 -0.484829   0.450934 -2.72908 -2.23353      -1.62867 -3.74268 -1.79493      1. 0. 0.
    253 1
    254   -0.759066 -0.265179 1.48487   1.46453 0.112321 2.50927        -2.87097 2.29272 -0.0233288     1. 0. 0.
    255 1
    256   -0.759066 -0.265179 1.48487   -0.287266 -1.67078 2.48017      1.46453 0.112321 2.50927        1. 0. 0.
    257 1
    258   0.790434 -3.69418 1.29027     -1.52417 -3.64138 0.503471      -0.287266 -1.67078 2.48017      1. 0. 0.
    259 1
    260   0.917634 -3.66448 -0.484829   -1.52417 -3.64138 0.503471      -1.62867 -3.74268 -1.79493      1. 0. 0.
    261 1
    262   -0.573766 -1.42458 -2.91753   -1.62867 -3.74268 -1.79493      -2.49667 -2.18078 -1.79993      1. 0. 0.
    263 1
    264   -0.573766 -1.42458 -2.91753   -2.49667 -2.18078 -1.79993      -2.77417 -0.570279 -1.12083     1. 0. 0.
    265 1
    266   -2.49667 -2.18078 -1.79993    -2.77417 -0.570279 -1.12083     -3.94777 1.63002 -1.27603       1. 0. 0.
    267 1
    268   -2.87097 2.29272 -0.0233288   -3.94777 1.63002 -1.27603       -4.04457 4.49292 -0.178529      1. 0. 0.
    269 1
    270   -0.759066 -0.265179 1.48487   -3.66127 0.565021 1.57007       -2.87097 2.29272 -0.0233288     1. 0. 0.
    271 1
    272   -0.759066 -0.265179 1.48487   -0.287266 -1.67078 2.48017      -3.66127 0.565021 1.57007       1. 0. 0.
    273 1
    274   -1.52417 -3.64138 0.503471    -0.287266 -1.67078 2.48017      -2.45927 -1.63678 1.72157       1. 0. 0.
    275 1
    276   -1.52417 -3.64138 0.503471    -1.62867 -3.74268 -1.79493      -3.90927 -3.49908 0.839771      1. 0. 0.
    277 1
    278   -1.62867 -3.74268 -1.79493    -2.49667 -2.18078 -1.79993      -4.17327 -2.53828 -0.635229     1. 0. 0.
    279 1
    280   -2.49667 -2.18078 -1.79993    -4.17327 -2.53828 -0.635229     -3.94777 1.63002 -1.27603       1. 0. 0.
    281 1
    282   2.58823 2.50762 1.23707       -2.87097 2.29272 -0.0233288     -4.04457 4.49292 -0.178529      1. 0. 0.
    283 1
    284   -3.94777 1.63002 -1.27603     -4.04457 4.49292 -0.178529      -5.12137 3.83022 -1.43123       1. 0. 0.
    285 1
    286   -3.66127 0.565021 1.57007     -2.87097 2.29272 -0.0233288     -4.83487 2.76522 1.41487        1. 0. 0.
    287 1
    288   -0.287266 -1.67078 2.48017    -2.45927 -1.63678 1.72157       -3.66127 0.565021 1.57007       1. 0. 0.
    289 1
    290   -1.52417 -3.64138 0.503471    -2.45927 -1.63678 1.72157       -3.90927 -3.49908 0.839771      1. 0. 0.
    291 1
    292   -1.62867 -3.74268 -1.79493    -4.17327 -2.53828 -0.635229     -3.90927 -3.49908 0.839771      1. 0. 0.
    293 1
    294   -4.17327 -2.53828 -0.635229   -3.94777 1.63002 -1.27603       -6.42617 1.74722 -0.982629      1. 0. 0.
    295 1
    296   -3.94777 1.63002 -1.27603     -5.12137 3.83022 -1.43123       -6.42617 1.74722 -0.982629      1. 0. 0.
    297 1
    298324  -5.12137 3.83022 -1.43123     -7.11497 2.49352 0.479071       -6.42617 1.74722 -0.982629      1. 0. 0.
    2993251
    300   -6.27887 0.926121 0.589671    -7.11497 2.49352 0.479071       -6.42617 1.74722 -0.982629      1. 0. 0.
    301 1
    302   -4.17327 -2.53828 -0.635229   -6.27887 0.926121 0.589671      -6.42617 1.74722 -0.982629      1. 0. 0.
    303 1
    304   -4.75167 -1.93408 0.935971    -4.17327 -2.53828 -0.635229     -6.27887 0.926121 0.589671      1. 0. 0.
    305 1
    306   -4.75167 -1.93408 0.935971    -3.66127 0.565021 1.57007       -6.27887 0.926121 0.589671      1. 0. 0.
    307 1
    308   -3.66127 0.565021 1.57007     -4.83487 2.76522 1.41487        -6.27887 0.926121 0.589671      1. 0. 0.
    309 1
    310   -4.83487 2.76522 1.41487      -6.27887 0.926121 0.589671      -7.11497 2.49352 0.479071       1. 0. 0.
    311 1
    312   -4.83487 2.76522 1.41487      -5.81017 4.57652 0.0304712      -7.11497 2.49352 0.479071       1. 0. 0.
    313 1
    314326  -5.81017 4.57652 0.0304712    -5.12137 3.83022 -1.43123       -7.11497 2.49352 0.479071       1. 0. 0.
    3153271
    316328  -5.81017 4.57652 0.0304712    -4.04457 4.49292 -0.178529      -5.12137 3.83022 -1.43123       1. 0. 0.
    317 1
    318   -4.83487 2.76522 1.41487      -5.81017 4.57652 0.0304712      -4.04457 4.49292 -0.178529      1. 0. 0.
    319 1
    320   -2.87097 2.29272 -0.0233288   -4.83487 2.76522 1.41487        -4.04457 4.49292 -0.178529      1. 0. 0.
    321 1
    322   2.58823 2.50762 1.23707       -2.87097 2.29272 -0.0233288     -4.04457 4.49292 -0.178529      1. 0. 0.
    323 1
    324   -2.45927 -1.63678 1.72157     -4.75167 -1.93408 0.935971      -3.66127 0.565021 1.57007       1. 0. 0.
    325 1
    326   -2.45927 -1.63678 1.72157     -4.75167 -1.93408 0.935971      -3.90927 -3.49908 0.839771      1. 0. 0.
    327 1
    328   -4.75167 -1.93408 0.935971    -4.17327 -2.53828 -0.635229     -3.90927 -3.49908 0.839771      1. 0. 0.
    3293299
    330330#  terminating special property
    … …  
    333333  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0
    3343342
    335   -4.27807 -2.65715 0.380171    5       1 0 0
     335  -4.99203 4.29989 -0.526429    5       1 0 0
    3363369
    337337  terminating special property

  • tests/testsuite.at

    r009e37b r0b2dd2  
    1212AT_CHECK([pwd],[ignore],[ignore])
    1313AT_CHECK([../../molecuilder -v], 0, [stdout], [ignore])
    14 AT_CHECK([fgrep molecuilder stdout], 0, [ignore], [ignore])
     14AT_CHECK([fgrep olecuilder stdout], 0, [ignore], [ignore])
    1515AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
    1616AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore])
    17 AT_CHECK([../../molecuilder -e], 0, [ignore], [stderr])
     17AT_CHECK([../../molecuilder -e], 255, [ignore], [stderr])
    1818AT_CHECK([fgrep "Not enough or invalid arguments" stderr], 0, [ignore], [ignore])
    1919AT_CHECK([../../molecuilder test.conf], 0, [stdout], [stderr])
    … …  
    7878AT_SETUP([Simple configuration - invalid commands on present configs])
    7979AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/7/pre/test.conf .], 0)
    80 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
    81 AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [9
    82 ], [ignore])
     80AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t], 255, [ignore], [stderr])
     81AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     82AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
     83AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     84AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
     85AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     86AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u], 255, [ignore], [stderr])
     87AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     88AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u], 255, [ignore], [stderr])
     89AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     90AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u], 255, [ignore], [stderr])
     91AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     92AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u], 255, [ignore], [stderr])
     93AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     94AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -U -T -u], 255, [ignore], [stderr])
     95AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     96AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T -u], 255, [ignore], [stderr])
     97AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
     98AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -u], 255, [ignore], [stderr])
     99AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
    83100AT_CLEANUP
    84101
    … …  
    88105AT_SETUP([Graph - DFS analysis])
    89106AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Graph/1/pre/test.conf .], 0)
    90 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -D 2.], 0, [stdout], [stderr])
     107AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -vvv -D 2.], 0, [stdout], [stderr])
    91108AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1
    92109], [ignore])
    … …  
    134151AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/2/post/$file], 0, [ignore], [ignore])
    135152AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/2/post/$file], 0, [ignore], [ignore])
    136 AT_CHECK([fgrep "RESULT: The summed volume is 16.401577 angstrom^3" stdout], 0, [ignore], [ignore])
     153AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
    137154AT_CHECK([diff ConvexEnvelope.dat NonConvexEnvelope.dat], 0, [ignore], [ignore])
    138155AT_CLEANUP
    … …  
    152169#AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/4/post/$file], 0, [ignore], [ignore])
    153170#AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/4/post/$file], 0, [ignore], [ignore])
    154 #AT_CHECK([fgrep "RESULT: The summed volume is 16.401577 angstrom^3" stdout], 0, [ignore], [ignore])
     171#AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
    155172#AT_CLEANUP
    156173
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