Ignore:
Timestamp:
May 1, 2013, 7:52:55 AM (12 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:
b6b21a
Parents:
53c579
git-author:
Frederik Heber <heber@…> (03/27/13 11:26:13)
git-committer:
Frederik Heber <heber@…> (05/01/13 07:52:55)
Message:

Added DoValenceOnly has new option to FragmentationAutomationAction.

  • this carries over to MPQCData, MPQCJob, MPQCFragmentController, and VMGFragmentController, that need to pass on the option.
  • Changes to MPQCData have been caught by increasing serialization version.
  • TESTFIX: Redid files for regression test AnalyseFragmentResults.
Location:
tests/regression/Fragmentation/AnalyseFragmentationResults
Files:
1 added
7 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat

    r53c579 r6ff62c  
    11level   energy_eigenhistogram
    2 1       (-11.70746902,0.0003956792082) (-11.20746902,13.99960429) (-10.70746902,3.231621548e-08) (-10.20746902,0) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,0) (-1.707469019,0.0003956792082) (-1.207469019,14.00079133) (-0.7074690192,41.99920858) (-0.2074690192,14.00197846) (0.2925309808,83.99920848) (0.7925309808,55.99881303) (1.292530981,13.99960442) (1.792530981,3.231621548e-08) (2.292530981,0) (2.792530981,0)
    3 2       (-11.70746902,0.002442505471) (-11.20746902,14.21694662) (-10.70746902,-0.2193891236) (-10.20746902,0) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,0) (-1.707469019,0.002442505471) (-1.207469019,14.11335834) (-0.7074690192,30.43389324) (-0.2074690192,1.351602683) (0.2925309808,49.5357238) (0.7925309808,67.44297844) (1.292530981,13.33939012) (1.792530981,-0.2193891236) (2.292530981,0) (2.792530981,0)
    4 3       (-11.70746902,0.007592808513) (-11.20746902,14.45741407) (-10.70746902,-0.4690892037) (-10.20746902,0.00408232943) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,0) (-1.707469019,0.007592808513) (-1.207469019,14.36463669) (-0.7074690192,30.68938772) (-0.2074690192,1.073984438) (0.2925309808,59.72158924) (0.7925309808,48.2072935) (1.292530981,12.58950356) (1.792530981,9.341929707) (2.292530981,0.00408232943) (2.792530981,0) (3.292530981,0)
    5 4       (-12.20746902,-2.973821857e-05) (-11.70746902,0.0005102188022) (-11.20746902,14.13749121) (-10.70746902,-0.1384087451) (-10.20746902,0.0004370593375) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,-2.973821857e-05) (-1.707469019,0.000447787411) (-1.207469019,14.02828415) (-0.7074690192,30.50316163) (-0.2074690192,16.97394128) (0.2925309808,33.25871677) (0.7925309808,57.93431133) (1.292530981,21.44232959) (1.792530981,1.85840015) (2.292530981,0.0004370593375) (2.792530981,0) (3.292530981,0)
    6 5       (-12.70746902,8.744050942e-08) (-12.20746902,-1.257531998e-05) (-11.70746902,0.001479707288) (-11.20746902,14.15064127) (-10.70746902,-0.1525536831) (-10.20746902,0.0004451929408) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,8.744050942e-08) (-2.207469019,-1.239173573e-05) (-1.707469019,0.001457901542) (-1.207469019,14.04323143) (-0.7074690192,30.39545682) (-0.2074690192,11.2645627) (0.2925309808,41.11497403) (0.7925309808,55.91044246) (1.292530981,21.43892966) (1.792530981,1.830512125) (2.292530981,0.0004451929408) (2.792530981,0) (3.292530981,0)
    7 6       (-13.20746902,-1.066653894e-10) (-12.70746902,7.414913784e-08) (-12.20746902,-1.099893934e-05) (-11.70746902,0.001790699631) (-11.20746902,14.16280589) (-10.70746902,-0.1651645208) (-10.20746902,0.0005788591336) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,-1.066653894e-10) (-2.707469019,7.392518107e-08) (-2.207469019,-1.08488709e-05) (-1.707469019,0.001772896992) (-1.207469019,14.05621558) (-0.7074690192,30.4144961) (-0.2074690192,11.24090569) (0.2925309808,41.10302674) (0.7925309808,51.96772792) (1.292530981,21.45210465) (1.792530981,5.763182333) (2.292530981,0.0005788591336) (2.792530981,0) (3.292530981,0)
     21       (-11.70744928,0.001976320932) (-11.20744928,11.99802368) (-10.70744928,0) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.001976320932) (-1.207449281,12.00395264) (-0.7074492809,35.99604736) (-0.2074492809,12.0098816) (0.2925507191,71.99604736) (0.7925507191,47.99407104) (1.292550719,11.99802368) (1.792550719,0) (2.292550719,0)
     32       (-11.70744928,0.003685861886) (-11.20744928,12.17781742) (-10.70744928,-0.181503283) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.003685861886) (-1.207449281,12.09556905) (-0.7074492809,26.35563484) (-0.2074492809,1.468810822) (0.2925507191,43.27336853) (0.7925507191,57.53262989) (1.292550719,11.45180429) (1.792550719,-0.181503283) (2.292550719,0) (2.792550719,0)
     43       (-11.70744928,0.007783111293) (-11.20744928,12.36882009) (-10.70744928,-0.3798269217) (-10.20744928,0.003223718125) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.007783111293) (-1.207449281,12.29517242) (-0.7074492809,26.55859149) (-0.2074492809,1.249749067) (0.2925507191,51.41679121) (0.7925507191,42.14259129) (1.292550719,10.8575111) (1.792550719,7.468586591) (2.292550719,0.003223718125) (2.792550719,0) (3.292550719,0)
     54       (-12.20744928,-2.215320106e-05) (-11.70744928,0.002492152413) (-11.20744928,12.13053389) (-10.70744928,-0.1335224721) (-10.20744928,0.0005185817927) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,-2.215320106e-05) (-1.707449281,0.00244565126) (-1.207449281,12.04460983) (-0.7074492809,26.42232616) (-0.2074492809,13.19277798) (0.2925507191,33.09329349) (0.7925507191,51.83543782) (1.292550719,13.55406042) (1.792550719,1.854552218) (2.292550719,0.0005185817927) (2.792550719,0) (3.292550719,0)
     65       (-12.70744928,5.889258758e-08) (-12.20744928,-1.065655204e-05) (-11.70744928,0.003131304404) (-11.20744928,12.13875486) (-10.70744928,-0.1423942722) (-10.20744928,0.0005187075262) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,5.889258758e-08) (-2.207449281,-1.053293761e-05) (-1.707449281,0.003112041016) (-1.207449281,12.0540051) (-0.7074492809,26.34899351) (-0.2074492809,9.368117523) (0.2925507191,36.9742001) (0.7925507191,47.92390991) (1.292550719,17.49057198) (1.792550719,1.836581586) (2.292550719,0.0005187075262) (2.792550719,0) (3.292550719,0)
     76       (-13.20744928,-5.428523269e-11) (-12.70744928,5.172117196e-08) (-12.20744928,-9.873433099e-06) (-11.70744928,0.003295841525) (-11.20744928,12.14534752) (-10.70744928,-0.1492264769) (-10.20744928,0.0005929349564) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,-5.428523269e-11) (-2.707449281,5.160722867e-08) (-2.207449281,-9.767724244e-06) (-1.707449281,0.003278559546) (-1.207449281,12.0610302) (-0.7074492809,26.35938724) (-0.2074492809,9.354924929) (0.2925507191,36.96968553) (0.7925507191,45.95357038) (1.292550719,17.49538642) (1.792550719,3.802153525) (2.292550719,0.0005929349564) (2.792550719,0) (3.292550719,0)

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenvalues.dat

    r53c579 r6ff62c  
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  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat

    r53c579 r6ff62c  
    11level   energy_total    energy_nuclear_repulsion        energy_electron_coulomb energy_electron_exchange        energy_correlation      energy_overlap  energy_kinetic  energy_hcore
    2 1       -281.2627083    94.05229509     228.3129225     -45.95236235    0       35      140.7333804     -557.6755635
    3 2       -274.276615     186.936482      317.511478      -41.99398089    0       29      137.3925185     -736.7305941
    4 3       -274.2858348    245.6161138     376.1885014     -41.98919566    0       29      137.3994392     -854.1012543
    5 4       -274.2837937    277.2407282     407.8697974     -41.99295075    0       29      137.405673      -917.4013686
    6 5       -274.2835292    296.2312348     426.875947      -41.99349257    0       29      137.4070847     -955.3972184
    7 6       -274.2835216    306.3476892     437.0003261     -41.99342776    0       29      137.4072927     -975.6381091
     21       -241.082295     80.6087734      195.689159      -39.38677329    0       30      120.6268994     -359.6236264
     32       -235.2606163    158.0468746     270.055141      -36.08957907    0       25      117.8457965     -431.4823229
     43       -235.2680429    204.9927313     316.9984475     -36.08570306    0       25      117.851241      -478.4380004
     54       -235.2665144    228.711342      340.7594654     -36.0885165     0       25      117.8558992     -502.1803018
     65       -235.266338     241.371981      353.4305227     -36.0888774     0       25      117.8568441     -514.8468262
     76       -235.2663343    246.4308225     358.49334       -36.08884479    0       25      117.8569475     -519.9077735

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat

    r53c579 r6ff62c  
    11level   forces
    2 1       (0,( 7.3854822e-14; -0.00317679992; 0.004538651045; )) (1,( 7.397535817e-14; -0.00317679992; -0.004538651045; )) (2,( -1.210896932e-05; 0.003168453801; 0.004539366015; )) (3,( -1.210896932e-05; 0.003168453801; -0.004539366015; )) (4,( 7.298309635e-14; 0.00317679992; -0.004538651045; )) (5,( 7.284090323e-14; 0.00317679992; 0.004538651045; )) (6,( 1.210896932e-05; -0.003168453801; -0.004539366015; )) (7,( 1.210896932e-05; -0.003168453801; 0.004539366015; )) (8,( 1.210896929e-05; -0.003168453801; 0.004539366015; )) (9,( 1.210896929e-05; -0.003168453801; -0.004539366015; )) (10,( -0.004774491416; -0.003473554919; -2.362297939e-16; )) (11,( 9.47912131e-06; 0.003182828098; 0.004537624535; )) (12,( 9.47912131e-06; 0.003182828098; -0.004537624535; )) (13,( 0.004797708665; -0.00345543246; -3.088604005e-16; )) (14,( -2.158742007e-05; 0.003174482958; -0.004538339384; )) (15,( -2.158742007e-05; 0.003174482958; 0.004538339384; )) (16,( -1.365030831e-11; -0.0002545524223; 5.114856166e-14; )) (17,( 2.661228755e-05; 0.0002169453403; 5.257419545e-14; )) (18,( -1.328423726e-11; 0.0002545524226; 5.304445015e-14; )) (19,( -2.661228754e-05; -0.0002169453401; 5.198396094e-14; )) (20,( -2.661228294e-05; -0.0002169453521; 5.205621319e-14; )) (21,( 0.0002047102033; 0.0004093043458; 5.341041021e-14; )) (22,( -0.0001781022752; 0.00037170896; 5.302472848e-14; ))
    3 2       (0,( -1.252841283e-06; 0.002352160236; 0.005964939879; )) (1,( -1.252841284e-06; 0.002352160236; -0.005964939879; )) (2,( 8.976056654e-06; -0.002343058954; 0.005963333443; )) (3,( 8.976056657e-06; -0.002343058954; -0.005963333443; )) (4,( 1.25284141e-06; -0.002352160236; -0.005964939879; )) (5,( 1.25284141e-06; -0.002352160236; 0.005964939879; )) (6,( -9.15843991e-06; 0.002342510379; -0.005963946127; )) (7,( -9.15843991e-06; 0.002342510379; 0.005963946127; )) (8,( -8.79661128e-06; 0.002342510765; 0.005963945082; )) (9,( -8.796611282e-06; 0.002342510765; -0.005963945082; )) (10,( -0.0008454833594; -0.007262577208; -1.616441247e-16; )) (11,( 0.004626732656; 0.0004180663349; 0.005251087416; )) (12,( 0.004626732656; 0.0004180663349; -0.005251087416; )) (13,( 0.0008975240225; -0.007215279849; -2.329311242e-16; )) (14,( -0.004616801714; 0.0004269202489; -0.005249479735; )) (15,( -0.004616801714; 0.0004269202488; 0.005249479735; )) (16,( 2.803811177e-05; -0.004306485476; 1.829313776e-13; )) (17,( 0.0003830089376; 0.004471510148; 1.841614787e-13; )) (18,( -2.80381131e-05; 0.004306485477; 1.757698455e-13; )) (19,( -0.0003805337599; -0.004468457445; 1.756879606e-13; )) (20,( -0.0003854657216; -0.004468465573; 1.813707809e-13; )) (21,( -0.002542409705; 0.00242746075; 1.130940019e-13; )) (22,( 0.002901778229; 0.002594790491; 1.069906346e-13; ))
    4 3       (0,( -2.805256537e-06; 0.001634057699; 0.004419498255; )) (1,( -2.80525654e-06; 0.001634057699; -0.004419498255; )) (2,( 9.848612317e-06; -0.001626238978; 0.004416404321; )) (3,( 9.848612316e-06; -0.001626238978; -0.004416404321; )) (4,( 3.140980559e-06; -0.001634163279; -0.004419380131; )) (5,( 3.140980566e-06; -0.001634163279; 0.004419380131; )) (6,( -0.0007042602083; 0.001732271986; -0.00496310981; )) (7,( -0.0007042602083; 0.001732271986; 0.00496310981; )) (8,( 0.0006847951883; 0.001730376326; 0.004964395482; )) (9,( 0.0006847951883; 0.001730376326; -0.004964395482; )) (10,( 0.0002313606526; -0.00770438643; -7.639851414e-17; )) (11,( 0.003934453509; 0.0005230823809; 0.004705764644; )) (12,( 0.003934453509; 0.0005230823809; -0.004705764644; )) (13,( -0.0001852877387; -0.007664970819; -5.194279188e-17; )) (14,( -0.003921871129; 0.0005316000752; -0.004702174086; )) (15,( -0.003921871129; 0.0005316000752; 0.004702174086; )) (16,( 7.286870581e-05; -0.02161829047; 2.761528564e-13; )) (17,( 0.00039186342; 0.02179944421; 2.4619597e-13; )) (18,( -7.368868366e-05; 0.02161623037; 2.618565303e-13; )) (19,( 0.004054129429; -0.01519161279; 1.978079959e-13; )) (20,( -0.004820923327; -0.01520335978; 2.318699455e-13; )) (21,( 0.001848875661; 0.008996643631; 1.418316441e-13; )) (22,( -0.001525802197; 0.009187900291; 1.526392162e-13; ))
    5 4       (0,( -1.394991667e-06; 0.001383783509; 0.004660226781; )) (1,( -1.394991669e-06; 0.001383783509; -0.004660226781; )) (2,( 0.0001156066722; -0.001465385643; 0.004594378657; )) (3,( 0.0001156066722; -0.001465385643; -0.004594378657; )) (4,( -0.0001030743371; -0.001473071813; -0.004597689669; )) (5,( -0.0001030743371; -0.001473071813; 0.004597689669; )) (6,( -0.0005181590144; 0.001607403782; -0.005083155063; )) (7,( -0.0005181590144; 0.001607403782; 0.005083155063; )) (8,( 0.0004982763126; 0.001605409425; 0.00508485165; )) (9,( 0.0004982763127; 0.001605409425; -0.00508485165; )) (10,( 0.0004861019682; -0.007866025439; 1.323796867e-16; )) (11,( 0.004039241535; 0.0006121555496; 0.004768093394; )) (12,( 0.004039241535; 0.0006121555496; -0.004768093394; )) (13,( -0.0004393519886; -0.007826141351; -1.481421669e-15; )) (14,( -0.004027194478; 0.0006206008187; -0.004764750196; )) (15,( -0.004027194478; 0.0006206008186; 0.004764750196; )) (16,( 6.668453503e-05; -0.02310623826; 2.957796756e-13; )) (17,( 0.001393145211; 0.022816721; 3.230294842e-13; )) (18,( -0.001068364457; 0.022625491; 2.647164857e-13; )) (19,( 0.005350110276; -0.01594110488; 2.319054493e-13; )) (20,( -0.006117963; -0.01594857276; 2.152987875e-13; )) (21,( 0.002849615117; 0.009476123164; 1.773956394e-13; )) (22,( -0.002525904164; 0.009664905495; 1.757513465e-13; ))
    6 5       (0,( -1.536486488e-06; 0.001431851292; 0.004644294282; )) (1,( -1.536486488e-06; 0.001431851292; -0.004644294282; )) (2,( 0.0001382213823; -0.001515892676; 0.004560844891; )) (3,( 0.0001382213824; -0.001515892676; -0.004560844891; )) (4,( -0.0001255815889; -0.001523638614; -0.004563950118; )) (5,( -0.0001255815888; -0.001523638614; 0.004563950118; )) (6,( -0.0004954259373; 0.001636482384; -0.005056644922; )) (7,( -0.0004954259372; 0.001636482384; 0.005056644922; )) (8,( 0.0004756458773; 0.001634326317; 0.005058514179; )) (9,( 0.0004756458773; 0.001634326317; -0.005058514179; )) (10,( 0.0005927369438; -0.007921162374; 3.120521541e-16; )) (11,( 0.004042503604; 0.000596338086; 0.004745938619; )) (12,( 0.004042503604; 0.000596338086; -0.004745938619; )) (13,( -0.0005457284825; -0.007881201993; 5.923157213e-16; )) (14,( -0.004030479469; 0.0006047691739; -0.004742576858; )) (15,( -0.004030479469; 0.0006047691739; 0.004742576858; )) (16,( 6.793589798e-05; -0.02330253888; 3.279974428e-13; )) (17,( 0.001419268007; 0.02318726119; 3.153409953e-13; )) (18,( -0.001097386312; 0.02299822044; 3.606163394e-13; )) (19,( 0.005376489451; -0.01617963044; 2.601940857e-13; )) (20,( -0.006144004528; -0.01618508197; 2.785394666e-13; )) (21,( 0.003056822507; 0.009683696579; 1.80565265e-13; )) (22,( -0.00273234338; 0.009872041648; 2.186662045e-13; ))
    7 6       (0,( -1.544407909e-06; 0.001434242843; 0.004641478931; )) (1,( -1.544407902e-06; 0.001434242843; -0.004641478931; )) (2,( 0.0001406355322; -0.001519660723; 0.004555722623; )) (3,( 0.0001406355322; -0.001519660723; -0.004555722623; )) (4,( -0.0001280328075; -0.001527399749; -0.004558814018; )) (5,( -0.0001280328075; -0.001527399749; 0.004558814018; )) (6,( -0.000503819957; 0.001640166412; -0.005047184731; )) (7,( -0.000503819957; 0.001640166412; 0.005047184731; )) (8,( 0.0004841847572; 0.001638015646; 0.005049017374; )) (9,( 0.0004841847572; 0.001638015646; -0.005049017374; )) (10,( 0.000638536451; -0.007933243011; 3.83219333e-16; )) (11,( 0.004029958169; 0.0005952059312; 0.004740158171; )) (12,( 0.004029958169; 0.0005952059312; -0.004740158171; )) (13,( -0.0005912005207; -0.007893186059; -1.653191431e-15; )) (14,( -0.004018021289; 0.0006036457904; -0.004736826783; )) (15,( -0.004018021289; 0.0006036457904; 0.004736826783; )) (16,( 6.776466392e-05; -0.02331048352; 3.394065174e-13; )) (17,( 0.001418378514; 0.02325497148; 3.109027352e-13; )) (18,( -0.001096072453; 0.0230663059; 3.056208497e-13; )) (19,( 0.005438619226; -0.01634882551; 3.002094108e-13; )) (20,( -0.006207349459; -0.01635486473; 2.23816664e-13; )) (21,( 0.003140041729; 0.009789563305; 2.335602161e-13; )) (22,( -0.002814930645; 0.009977160675; 2.012547224e-13; ))
     21       (0,( -7.320479285e-05; 7.408347506e-05; 4.880423428e-14; )) (1,( 1.342335531e-13; 0.0004159009504; 4.898629308e-14; )) (2,( -7.7346438e-06; 0.003148061926; -0.004541315449; )) (3,( -7.7346438e-06; 0.003148061926; 0.004541315449; )) (4,( 3.935626781e-15; -0.003481137743; -0.004775631166; )) (5,( 3.589224187e-15; -0.003481137743; 0.004775631166; )) (6,( -2.658244578e-05; 0.0001105406743; 5.057819002e-14; )) (7,( 2.658357517e-05; 0.0004535206899; 5.402365428e-14; )) (8,( 1.211193012e-05; 0.003144845679; -0.004541388184; )) (9,( 1.211193012e-05; 0.003144845679; 0.004541388184; )) (10,( -1.209976513e-05; -0.00347279745; -0.004776346061; )) (11,( -1.209976513e-05; -0.00347279745; 0.004776346061; )) (12,( -4.244828284e-12; 0.0001481651658; 5.448718709e-14; )) (13,( 7.322406482e-05; 0.0004899834393; 4.77844056e-14; )) (14,( 2.607633619e-14; 0.003153190841; -0.00454067414; )) (15,( 2.63558164e-14; 0.003153190841; 0.00454067414; )) (16,( 7.723705504e-06; -0.00347601439; -0.004776272667; )) (17,( 7.723705504e-06; -0.00347601439; 0.004776272667; )) (18,( -0.004535351871; -0.003147783489; 7.48376677e-16; )) (19,( 0.004529995659; 0.0031937042; 8.99462262e-16; ))
     32       (0,( -0.002651726937; 0.001903396709; 9.066611015e-14; )) (1,( -1.984422968e-05; -0.003129035733; 1.702535514e-13; )) (2,( 0.004634238983; 0.0003714118592; -0.005256904997; )) (3,( 0.004634238983; 0.0003714118592; 0.005256904997; )) (4,( 9.15369824e-07; 0.002077489399; -0.006197870228; )) (5,( 9.15369825e-07; 0.002077489399; 0.006197870228; )) (6,( -0.0003840995235; 0.003957582571; 1.863618317e-13; )) (7,( 0.0003841510171; -0.003299197575; 1.639921939e-13; )) (8,( -9.008728639e-06; -0.002391925657; -0.005970627979; )) (9,( -9.00872864e-06; -0.002391925657; 0.005970627979; )) (10,( 8.982024291e-06; 0.002067855788; -0.006196461431; )) (11,( 8.982024293e-06; 0.002067855788; 0.006196461431; )) (12,( 1.984469275e-05; 0.003787486968; 1.506037887e-13; )) (13,( 0.002658561658; -0.001292143143; 1.190910514e-13; )) (14,( -9.160897635e-07; -0.002401580293; -0.005972048055; )) (15,( -9.160897623e-07; -0.002401580293; 0.005972048055; )) (16,( -0.004636324237; -0.0006974354332; -0.00548729476; )) (17,( -0.004636324237; -0.0006974354333; 0.00548729476; )) (18,( -0.0006126318739; -0.006933318749; -1.212298307e-16; )) (19,( 0.0006099640238; 0.006974109679; 1.965371431e-15; ))
     43       (0,( 0.001770722955; 0.008494939885; 1.50287416e-13; )) (1,( 0.004364911256; -0.01383087264; 2.230656587e-13; )) (2,( 0.003938422183; 0.0004752458326; -0.004709229307; )) (3,( 0.003938422183; 0.0004752458326; 0.004709229307; )) (4,( -0.0006944171236; 0.001468343242; -0.00519694848; )) (5,( -0.0006944171236; 0.001468343242; 0.00519694848; )) (6,( -0.000390966919; 0.02126625843; 2.4532646e-13; )) (7,( 0.0003910414308; -0.02061948218; 2.463215006e-13; )) (8,( -1.013111826e-05; -0.00167945092; -0.004419383289; )) (9,( -1.013111826e-05; -0.00167945092; 0.004419383289; )) (10,( 1.010536158e-05; 0.001356392236; -0.004646613709; )) (11,( 1.010536158e-05; 0.001356392236; 0.004646613709; )) (12,( -0.004357169303; 0.01448751443; 2.496357179e-13; )) (13,( -0.001771644995; -0.007893457947; 1.172368002e-13; )) (14,( 0.0006933863236; -0.001791645193; -0.00496974291; )) (15,( 0.0006933863236; -0.001791645193; 0.00496974291; )) (16,( -0.003939477949; -0.000801053388; -0.004939640084; )) (17,( -0.003939477949; -0.000801053388; 0.004939640084; )) (18,( 0.0004604114164; -0.007381396687; 2.545560228e-16; )) (19,( -0.0004644198364; 0.007421848103; -1.93881153e-16; ))
     54       (0,( 0.002761649881; 0.008963300455; 1.818246233e-13; )) (1,( 0.00566129554; -0.01457921227; 2.473516863e-13; )) (2,( 0.004044189232; 0.0005648221482; -0.00477238963; )) (3,( 0.004044189232; 0.0005648221482; 0.00477238963; )) (4,( -0.000508852045; 0.001341782147; -0.005318030466; )) (5,( -0.000508852045; 0.001341782147; 0.005318030466; )) (6,( 0.0006032883798; 0.02228562875; 2.007502277e-13; )) (7,( -0.0006029069722; -0.02163820334; 2.376189255e-13; )) (8,( 9.510336855e-05; -0.001516974605; -0.004598209551; )) (9,( 9.510336855e-05; -0.001516974605; 0.004598209551; )) (10,( -9.475987961e-05; 0.001193654829; -0.004825473249; )) (11,( -9.475987962e-05; 0.001193654829; 0.004825473249; )) (12,( -0.005653616303; 0.01523606376; 2.453425447e-14; )) (13,( -0.002762267012; -0.008362045675; 1.117509888e-13; )) (14,( 0.0005075073489; -0.001665233818; -0.005090695573; )) (15,( 0.0005075073489; -0.001665233818; 0.005090695573; )) (16,( -0.004044874826; -0.0008906733761; -0.005003026196; )) (17,( -0.004044874826; -0.0008906733761; 0.005003026196; )) (18,( 0.0007106100976; -0.007540542159; 8.920899502e-16; )) (19,( -0.0007146800187; 0.007580747033; -2.324568896e-17; ))
     65       (0,( 0.002967885162; 0.009170216132; 2.123737916e-13; )) (1,( 0.005687378701; -0.01481644091; 2.639724118e-13; )) (2,( 0.004047649024; 0.0005489393537; -0.004750190717; )) (3,( 0.004047649024; 0.0005489393537; 0.004750190716; )) (4,( -0.0004858745451; 0.001370932743; -0.005291490759; )) (5,( -0.0004858745452; 0.001370932743; 0.005291490759; )) (6,( 0.000423668962; 0.02244898288; 2.463828893e-13; )) (7,( -0.0004233937764; -0.02180158494; 3.645804048e-13; )) (8,( 0.0001144909012; -0.001551887811; -0.004586728127; )) (9,( 0.0001144909012; -0.001551887811; 0.004586728127; )) (10,( -0.0001142073409; 0.001228481579; -0.004813974064; )) (11,( -0.0001142073409; 0.001228481579; 0.004813974064; )) (12,( -0.005679657461; 0.01547317949; 5.65236655e-13; )) (13,( -0.002968438198; -0.008569251953; 1.331802522e-13; )) (14,( 0.00048461105; -0.001694465876; -0.005064166555; )) (15,( 0.00048461105; -0.001694465876; 0.005064166555; )) (16,( -0.004048355993; -0.000874753777; -0.004980795222; )) (17,( -0.004048355993; -0.000874753777; 0.004980795222; )) (18,( 0.0008166456367; -0.007595451653; 1.148012213e-15; )) (19,( -0.0008206026806; 0.007635757479; -7.101883026e-16; ))
     76       (0,( 0.003050651781; 0.009275791511; 2.0864002e-13; )) (1,( 0.00566720923; -0.01488050177; 2.855384056e-13; )) (2,( 0.004035101379; 0.0005478391822; -0.004744428803; )) (3,( 0.004035101379; 0.0005478391822; 0.004744428803; )) (4,( -0.0004818630175; 0.001373520794; -0.0052877534; )) (5,( -0.0004818630175; 0.001373520794; 0.0052877534; )) (6,( 0.0004428890839; 0.02245313162; 3.106339765e-13; )) (7,( -0.0004426334768; -0.02180575414; 2.939382775e-13; )) (8,( 0.0001128897283; -0.001553104482; -0.004585285351; )) (9,( 0.0001128897283; -0.001553104482; 0.004585285351; )) (10,( -0.0001126007667; 0.001229700243; -0.004812518099; )) (11,( -0.0001126007667; 0.001229700243; 0.004812518099; )) (12,( -0.005659472587; 0.01553728795; 2.563046903e-13; )) (13,( -0.003051145005; -0.008674918432; 2.636974943e-13; )) (14,( 0.0004805766942; -0.001697041302; -0.005060436979; )) (15,( 0.0004805766942; -0.001697041302; 0.005060436979; )) (16,( -0.004035832137; -0.0008735769446; -0.004975025191; )) (17,( -0.004035832137; -0.0008735769446; 0.004975025191; )) (18,( 0.0008620951224; -0.00760752519; 2.915884558e-15; )) (19,( -0.0008661379057; 0.007647813472; 1.192194085e-15; ))

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat

    r53c579 r6ff62c  
    11level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
    2 1       2.288519144     2.27614 0.3635995388    0.364023
    3 2       21.36295533     21.341332       2.600554228     2.600162
    4 3       93.95554757     93.861864       9.729906321     9.720607
    5 4       235.1954765     235.022686      24.5949192      24.581534
    6 5       468.4506087     468.125253      47.86143494     47.830986
    7 6       741.1165607     740.586281      74.98286104     74.94468
     21       1.944082975     1.936119        0.3052458763    0.300019
     32       17.8948679      17.865115       2.128311872     2.120134
     43       76.45403504     76.400773       7.635701895     7.620479
     54       181.3993032     181.31933       18.32077074     18.305146
     65       330.6553605     330.536656      33.1370635      33.118071
     76       463.5508053     463.40096       46.38087845     46.358898

  • tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat

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     1311 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 0.31872200965881348 0.31601900000000072 0 0.052843093872070312 0.052002999999999133 0 18 -79.196426781141753 42.359481356455767 80.105183343128587 -12.469582521580399 0 9.000000000000048 39.652943295036977 -134.24869777460836 30 0 -11.212096936058176 -11.211514009468491 -1.0239321398145746 -0.83997523787394313 -0.60190664462195964 -0.60183176246340997 -0.49758590781621737 -0.48570271763259248 -0.48560829290375068 0.23811898077562138 0.30456743726126617 0.31565947945771272 0.31568836551850382 0.33248880915215634 0.33254827666797154 0.40084904649731135 0.73346055024684298 0.76862432303792916 0.76868674295033335 0.85267191784532204 0.85273235455042162 0.95393349274201389 1.2042574651773184 1.2107270427174954 1.2108800611085135 1.2603595400053234 1.2695979498393521 1.2697754632321385 1.3135614037498482 1.6986219647373131 8 0 3 0 -0.002651726936718557 0.001903396708619276 9.0666110152177112e-14 3 0 0.0025928515455786449 -0.0013629128825396464 1.0787071047926868e-13 3 0 0.0046342389833926578 0.00037141185921374387 -0.0052569049966175729 3 0 0.0046342389833925607 0.00037141185920264164 0.0052569049966320058 3 0 -0.0046442127001678352 -0.00070202846253342166 -0.0054865609037098029 3 0 -0.0046442127001684042 -0.00070202846252653828 0.0054865609037115792 3 0 -0.00061263187393834073 -0.0069333187489126757 -1.2122983065584459e-16 3 0 0.00069145469900178114 0.0070540681298139063 -7.7957658547602762e-17
    141412
    15 13 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0.32974481582641602 0.32802000000000042 0 0.051316022872924805 0.05200300000000091 0 22 -79.196425999940203 42.356814725395331 80.102721200124321 -12.469731745409939 0 9.0000000000000622 39.653146286402531 -189.18623018004959 30 0 -11.212060544494818 -11.211495122804399 -1.0238432814207672 -0.84005012536861956 -0.60192501062270609 -0.60183638675873607 -0.49736858283518043 -0.48584622777162423 -0.48570038098646784 0.23813056791281731 0.30459650217342038 0.3157701741983549 0.31578537315382466 0.33245557923837682 0.33257325623092138 0.4006470143746414 0.73365307831792503 0.76852334647069764 0.76861650216233024 0.85243142270259409 0.85274819578336791 0.95354454996962046 1.2043403494808866 1.2109510751998536 1.2111308779075196 1.2605394438512123 1.2697234058230413 1.2699262413819641 1.3136724015995083 1.6985608518867297 8 0 3 0 -0.0046174367988674331 -0.0004118528965249002 0.0052518955513927157 3 0 -0.0046174367988676135 -0.00041185289651290979 -0.0052518955514020416 3 0 0.0046043734212041637 0.00040469013897248551 0.0052524101273845325 3 0 0.0046043734212044274 0.00040469013897537209 -0.005252410127372098 3 0 0.002745128936670671 -0.0022720165585641272 1.1808676393725305e-13 3 0 -0.0026948912473763187 0.0022491475364498914 1.1915596092588566e-13 3 0 0.00062240158297832693 0.0070943395212552662 5.0262024984033241e-17 3 0 -0.00064651251727632086 -0.0070571449835117317 -2.1034425829476455e-17
     1513 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 3.2317080497741699 3.2282010000000021 0 0.37166213989257812 0.37202300000000221 0 19 -79.196427846916791 42.358759989830943 80.10443682272502 -12.469514355223232 0 9.000000000000048 39.652818774349733 -134.24787392647332 30 0 -11.21210735282799 -11.211527772250541 -1.0239226348344879 -0.83997110328175861 -0.60187926058961494 -0.60183349493807503 -0.49759854367340289 -0.48568215762771089 -0.48561035216396081 0.23811751131626788 0.30455567784770493 0.31565955454961608 0.31566412241812652 0.33248965780484946 0.33254618277807713 0.40085334325879185 0.73346859756330451 0.76862190444819067 0.76868552325561157 0.85266707368948569 0.85278766325121913 0.95392689846914347 1.2042316887276736 1.2107246587277665 1.2108330778952907 1.2603224181954957 1.2695964251479366 1.2697054226616071 1.3135442964818509 1.6986125330408697 8 0 3 0 -0.0026126957751217983 -0.0013502218999805748 1.113691340503858e-13 3 0 0.0046451280699957298 -0.00070161988164962885 -0.0054869404906170427 3 0 0.0046451280699969649 -0.00070161988164652023 0.0054869404906130459 3 0 0.0025557059283944916 0.0019385832171170403 1.2112815499023619e-13 3 0 -0.0046299893692892252 0.00036843619481330414 -0.005257065001054162 3 0 -0.004629989369288115 0.00036843619483106771 0.0052570650010550501 3 0 -0.00069482694568279157 0.0070509715823847685 8.2576591375721428e-16 3 0 0.00072153939149188773 -0.0069729655255179601 1.0604688905932043e-15
    161614
    17 15 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 3.2028679847717285 3.2001999999999988 0 0.36508393287658691 0.36402199999999851 0 23 -79.196421792805268 42.357030595015722 80.102941455855586 -12.469735557217653 0 9.0000000000000515 39.653159505906864 -189.18665828646044 30 0 -11.212058797467067 -11.211493387527156 -1.0238489666657433 -0.84003846788765812 -0.60192595055943454 -0.6018557092236787 -0.49734873624549303 -0.48584651633680498 -0.4857067415496148 0.23812487556854919 0.30460619268131739 0.31576854641321922 0.31579412424245851 0.33244282124388747 0.33257088549354669 0.40063558204745858 0.73364251055181751 0.7685211319327202 0.7686598391373124 0.85238254782478251 0.85275055884811257 0.95354541681392735 1.2043174738512821 1.2109479992021264 1.2111303347305884 1.2605405898970388 1.2697607288208277 1.2699257943929279 1.3136849332346958 1.6985621574292726 8 0 3 0 0.0046161839576584623 -0.00041278678685441328 0.0052516953727892446 3 0 0.0046161839576580044 -0.00041278678685241488 -0.0052516953727919091 3 0 -0.0046161839575111357 0.00041278678681488934 -0.0052516953727452798 3 0 -0.0046161839575118296 0.00041278678682177272 0.0052516953727446136 3 0 -0.0027170908385545367 -0.0022890213399717751 1.1599317534268358e-13 3 0 0.0027170908241109792 0.0022890213486761457 1.1105513093577918e-13 3 0 -0.00061718732205573446 0.0070979999360509805 8.599622302600317e-16 3 0 0.00061718733661475511 -0.0070979999441618258 5.1476167024526494e-16
     1715 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 3.1410059928894043 3.1361960000000018 0 0.35952496528625488 0.36002200000000073 0 20 -79.196434652436494 42.348897427548501 80.094649669580022 -12.469146766828297 0 9.000000000000087 39.65205031068691 -134.23746780205468 30 0 -11.212169298728753 -11.211592616138541 -1.0237173427548407 -0.84003965296197958 -0.6017909474872476 -0.60174023471636884 -0.49739406657360125 -0.48578607861042905 -0.48568436057161979 0.2381202695340971 0.30449841942078565 0.31569704437123408 0.315715747163761 0.33245798653189396 0.3325532949080186 0.40060208704236844 0.73380797564393052 0.76846657633510562 0.76857328261547764 0.85264186706379641 0.85291707044380638 0.95332106008468298 1.2041239665507804 1.2108320360275642 1.2109703768663791 1.2602744779155806 1.2694836372841236 1.269602550053845 1.3135585084178887 1.6984470269397827 8 0 3 0 -0.0029663878976857738 0.0021295400284002675 1.1581186672538504e-13 3 0 0.0029732546900240742 -0.0015183401544325292 1.029971614248279e-13 3 0 0.004633092570771713 0.00038448382758504707 -0.0052549511617669964 3 0 0.0046330925707699089 0.0003844838275981477 0.0052549511617669964 3 0 -0.0046351933980011278 -0.00071048333099188454 -0.0054853519446491639 3 0 -0.0046351933980004062 -0.00071048333098988614 0.0054853519446438348 3 0 -0.00074944305923896337 -0.0069628575793807546 6.2239991099840133e-16 3 0 0.00074677792149024924 0.0070036567126752214 5.6482270337540869e-16
    181816
    19 17 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 3.1499981880187988 3.1481970000000015 0 0.38052988052368164 0.38002400000000058 0 24 -79.196432501739167 42.346960447035208 80.092941693177266 -12.469364628695446 0 9.0000000000000568 39.652379160114116 -189.16697001325409 30 0 -11.212122923767051 -11.211559447495794 -1.0236382671410478 -0.84011864075082654 -0.60183188512112318 -0.60174819511998301 -0.49716309733394437 -0.48592014591003452 -0.4858053806032287 0.23813336710650401 0.30453919787853578 0.31581816158776099 0.31582629620097702 0.33246279169679416 0.3325416501236092 0.40039590187245255 0.7339919925333297 0.76841112178642457 0.76846139147088344 0.85256061434845243 0.85272293891684714 0.95294008455510992 1.2042325006000838 1.2110877009403584 1.2112380874004971 1.2604913883753299 1.2696213582725457 1.2698134786080835 1.3136864095675904 1.6983956938394313 8 0 3 0 -0.0046075063338661959 0.00042070470835064988 0.0052502893302366349 3 0 -0.0046075063338634065 0.00042070470835953166 -0.0052502893302461828 3 0 0.0046075063338738842 -0.00042070470836552687 -0.0052502893302350806 3 0 0.0046075063338729544 -0.00042070470834265628 0.0052502893302341924 3 0 0.0031045124725794793 0.0024393079523432615 1.175797131782492e-13 3 0 -0.0031045124724931039 -0.0024393079518212346 1.106782511433013e-13 3 0 0.00067444115996684317 -0.0070470023355988509 -6.1527077961499574e-16 3 0 -0.00067444115995529685 0.0070470023355946321 9.7432547976814138e-16
     1917 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 3.151979923248291 3.1481969999999997 0 0.36001014709472656 0.36002299999999821 0 21 -79.19642787398854 42.358760004786127 80.104436813585338 -12.469514363382851 0 9.0000000000000675 39.652818782828959 -134.24787394731612 30 0 -11.212106376323474 -11.211528754215472 -1.0239226347427823 -0.8399711046196352 -0.60187923962252965 -0.60183350237733513 -0.49759856800149771 -0.48568216921539292 -0.48561034795988672 0.23811750163803033 0.30455568303253361 0.31565958603214 0.31566413678461347 0.33248962532887294 0.33254620508125365 0.40085333645039772 0.73346870845281775 0.76862167935151371 0.76868551294426835 0.85266707702819022 0.85278767740711559 0.95392687467917658 1.2042312296962467 1.2107246828773517 1.2108337913554303 1.2603226456226362 1.2695963985942689 1.2697049473421103 1.3135444182449745 1.6986126358189155 8 0 3 0 -0.0025625200977441587 -0.0013273367302757411 1.1501868680357299e-13 3 0 0.0046320756571632538 -0.00069445833139569757 -0.0054874555470925124 3 0 0.0046320756571642391 -0.00069445833136794199 0.0054874555470991737 3 0 0.0026058775100750164 0.0019614837371684235 9.9089632742773796e-14 3 0 -0.0046430547436134284 0.00037560028921368449 -0.0052565506413131402 3 0 -0.0046430547436144276 0.00037560028922500877 0.0052565506413284613 3 0 -0.00071889308840544786 0.0070137568205126399 -8.7869298931123168e-17 3 0 0.00069749384962758398 -0.0070101877428057069 1.6914973707823391e-15
    202018
    21 19 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 3.1741230487823486 3.1721979999999981 0 0.3762209415435791 0.376023 0 25 -79.196425999940146 42.356814725427675 80.102721200155898 -12.469731745413021 0 9.0000000000000639 39.653146286407981 -189.18623018011098 30 0 -11.212060544493976 -11.21149512280352 -1.023843281421027 -0.84005012536889645 -0.60192501062253279 -0.60183638675972329 -0.49736858283470764 -0.48584622777145675 -0.48570038098730883 0.23813056791323811 0.30459650217421413 0.31577017419841635 0.31578537315489213 0.33245557923873792 0.33257325623096318 0.40064701437468597 0.73365307831780058 0.7685233464708644 0.76861650216183941 0.85243142270070016 0.85274819578369188 0.95354454997017335 1.2043403494826281 1.2109510752022425 1.2111308779077352 1.2605394438532425 1.2697234058260509 1.2699262413821097 1.3136724016007058 1.6985608518885693 8 0 3 0 0.0046174367989942761 0.00041185289657241775 -0.0052518955514146981 3 0 0.0046174367989944703 0.00041185289656375801 0.0052518955514211374 3 0 -0.0046043734210838017 -0.00040469013895227945 0.0052524101273434542 3 0 -0.0046043734210848425 -0.00040469013895894079 -0.0052524101273319079 3 0 -0.0027451289504909493 0.0022720165511380674 1.1775916469533178e-13 3 0 0.0026948912372215528 -0.0022491475417580897 1.1486119525435238e-13 3 0 -0.00062240156835002836 -0.0070943395131934928 1.0204773800087509e-15 3 0 0.00064651252690595129 0.0070571449890113325 9.6632712925850052e-16
     2119 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 3.1806771755218506 3.1761989999999969 0 0.36146688461303711 0.36002299999999821 0 22 -79.196426798510998 42.359481339395323 80.105183292241932 -12.469582527396087 0 9.0000000000000284 39.652943304126744 -134.24869775550087 30 0 -11.212092930734164 -11.211518022775222 -1.0239321309773921 -0.83997526064007233 -0.60190664395434101 -0.60183177332472193 -0.49758592421891651 -0.48570270626073203 -0.48560828817445445 0.2381189781850736 0.30456743738889763 0.31565948626268164 0.31568838543587752 0.3324887991964765 0.33254828735772862 0.40084903046355219 0.7334604971885903 0.76862450687034634 0.76868673466782467 0.85267192419558413 0.85273212927009989 0.95393350170943236 1.2042563316123702 1.2107270717660414 1.2108818493073554 1.2603568940322385 1.2695979165603952 1.2697774473413757 1.313561464831102 1.6986219677455021 8 0 3 0 -0.0025860328215734363 0.0019741683966343349 1.0600134301425891e-13 3 0 0.0026585616581034088 -0.0012921431434556041 1.190910514379662e-13 3 0 0.004642138653875999 0.00037601025864875126 -0.0052561715540035969 3 0 0.0046421386538785109 0.00037601025865630078 0.0052561715540087039 3 0 -0.0046363242367882529 -0.0006974354332482946 -0.0054872947595483446 3 0 -0.0046363242367880309 -0.0006974354332587307 0.0054872947595401289 3 0 0.00060996402376467529 0.0069741096792081958 1.965371431026351e-15 3 0 -0.00069412169333782359 -0.0070132845828154711 1.8496406347744541e-16
    222220
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  • tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at

    r53c579 r6ff62c  
    1717#
    1818### fragment the molecule and check the number of configs
     19#
     20# BondFragmentResults.dat is created like this:
     21# ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 0 --server-address 127.0.0.1 --server-port 1026 --fragment-resultfile BondFragmentResults.dat
    1922
    2023AT_SETUP([Fragmentation - Analyse fragmentation results])
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