Changeset 6ff62c for tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat

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.

File:

• tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat (modified) (1 diff)

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

@@ -1 +1 @@
 level   energy_eigenhistogram
-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) 
-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) 
-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) 
-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) 
-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) 
-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) 
+1       (-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) 
+2       (-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) 
+3       (-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) 
+4       (-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) 
+5       (-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) 
+6       (-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)