source: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat@ bc28b0

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
Last change on this file since bc28b0 was 878044, checked in by Frederik Heber <heber@…>, 13 years ago

Added (simple) regression tests for joiner and analyzer for heptan.
  • Property mode set to 100644
File size: 10.3 KB
RevLine 
[878044]1# Plot of error between approximated forces and full forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
2# AtomNo Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
3
4#Order 1
50 0.000000e+00 0.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 4.504428e-03 3.309529e-04
61 0.000000e+00 1.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 4.504428e-03 -3.309529e-04
72 0.000000e+00 2.000000e+00 -4.639178e+00 -2.836710e+00 -3.349545e+00 6.902110e-05 -4.539177e-03 2.977238e-04
83 0.000000e+00 3.000000e+00 -4.639178e+00 -2.836710e+00 -3.349545e+00 6.902110e-05 -4.539177e-03 -2.977238e-04
94 0.000000e+00 4.000000e+00 -2.140755e+00 -2.836710e+00 -3.349545e+00 -6.900760e-05 -4.539190e-03 -2.977194e-04
105 0.000000e+00 5.000000e+00 -2.140755e+00 -2.836710e+00 -3.349545e+00 -6.900760e-05 -4.539190e-03 2.977194e-04
116 0.000000e+00 6.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 -2.780851e-04 4.874074e-03 -1.728408e-04
127 0.000000e+00 7.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 -2.780851e-04 4.874074e-03 1.728408e-04
138 0.000000e+00 8.000000e+00 -8.914777e-01 -3.720059e+00 -3.349545e+00 2.780233e-04 4.874039e-03 1.728133e-04
149 0.000000e+00 9.000000e+00 -8.914777e-01 -3.720059e+00 -3.349545e+00 2.780233e-04 4.874039e-03 -1.728133e-04
1510 0.000000e+00 1.000000e+01 -7.137701e+00 -2.836759e+00 -3.349545e+00 4.650044e-03 -3.934633e-03 0.000000e+00
1611 0.000000e+00 1.100000e+01 -7.137701e+00 -2.836759e+00 -3.349545e+00 3.807429e-03 -2.268329e-03 5.982166e-04
1712 0.000000e+00 1.200000e+01 -7.137701e+00 -2.836759e+00 -3.349545e+00 3.807429e-03 -2.268329e-03 -5.982166e-04
1813 0.000000e+00 1.300000e+01 3.577483e-01 -2.836759e+00 -3.349545e+00 -4.649937e-03 -3.934476e-03 0.000000e+00
1914 0.000000e+00 1.400000e+01 3.577483e-01 -2.836759e+00 -3.349545e+00 -3.807367e-03 -2.268296e-03 -5.981896e-04
2015 0.000000e+00 1.500000e+01 3.577483e-01 -2.836759e+00 -3.349545e+00 -3.807367e-03 -2.268296e-03 5.981896e-04
2116 1.000000e+00 0.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 -3.600000e-08 -1.030545e-02 0.000000e+00
2217 1.000000e+00 1.000000e+00 -4.639178e+00 -2.836710e+00 -3.349545e+00 7.351736e-04 1.013830e-02 -0.000000e+00
2318 1.000000e+00 2.000000e+00 -2.140755e+00 -2.836710e+00 -3.349545e+00 -7.354902e-04 1.013809e-02 0.000000e+00
2419 1.000000e+00 3.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 6.910266e-03 -5.959379e-03 -0.000000e+00
2520 1.000000e+00 4.000000e+00 -8.914777e-01 -3.720059e+00 -3.349545e+00 -6.912293e-03 -5.960478e-03 -0.000000e+00
2621 1.000000e+00 5.000000e+00 -7.137701e+00 -2.836759e+00 -3.349545e+00 8.250762e-03 4.271138e-03 0.000000e+00
2722 1.000000e+00 6.000000e+00 3.577483e-01 -2.836759e+00 -3.349545e+00 -8.248612e-03 4.272214e-03 -0.000000e+00
28
29
30#Order 2
310 0.000000e+00 0.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 9.507610e-05 -1.439716e-03
321 0.000000e+00 1.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 9.507610e-05 1.439716e-03
332 0.000000e+00 2.000000e+00 -5.888454e+00 -4.603408e+00 -3.349545e+00 6.686310e-05 -1.317254e-04 -1.472810e-03
343 0.000000e+00 3.000000e+00 -5.888454e+00 -4.603408e+00 -3.349545e+00 6.686310e-05 -1.317254e-04 1.472810e-03
354 0.000000e+00 4.000000e+00 -3.389955e+00 -4.603408e+00 -3.349545e+00 -6.685360e-05 -1.317349e-04 1.472815e-03
365 0.000000e+00 5.000000e+00 -3.389955e+00 -4.603408e+00 -3.349545e+00 -6.685360e-05 -1.317349e-04 -1.472815e-03
376 0.000000e+00 6.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -2.759141e-04 4.667172e-04 1.597781e-03
387 0.000000e+00 7.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -2.759141e-04 4.667172e-04 -1.597781e-03
398 0.000000e+00 8.000000e+00 -2.140754e+00 -3.720059e+00 -3.349545e+00 2.759393e-04 4.667511e-04 -1.597806e-03
409 0.000000e+00 9.000000e+00 -2.140754e+00 -3.720059e+00 -3.349545e+00 2.759393e-04 4.667511e-04 1.597806e-03
4110 0.000000e+00 1.000000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 1.530174e-03 -4.758276e-04 0.000000e+00
4211 0.000000e+00 1.100000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.952943e-04 -6.366520e-05 -2.871521e-04
4312 0.000000e+00 1.200000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.952943e-04 -6.366520e-05 2.871521e-04
4413 0.000000e+00 1.300000e+01 -8.914787e-01 -3.720059e+00 -3.349545e+00 -1.530209e-03 -4.758002e-04 0.000000e+00
4514 0.000000e+00 1.400000e+01 -8.914787e-01 -3.720059e+00 -3.349545e+00 1.952706e-04 -6.369960e-05 2.871759e-04
4615 0.000000e+00 1.500000e+01 -8.914787e-01 -3.720059e+00 -3.349545e+00 1.952706e-04 -6.369960e-05 -2.871759e-04
4716 1.000000e+00 0.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -3.700000e-08 -1.480738e-02 0.000000e+00
4817 1.000000e+00 1.000000e+00 -5.888454e+00 -4.603408e+00 -3.349545e+00 7.018556e-04 1.461953e-02 -0.000000e+00
4918 1.000000e+00 2.000000e+00 -3.389955e+00 -4.603408e+00 -3.349545e+00 -7.020572e-04 1.461938e-02 0.000000e+00
5019 1.000000e+00 3.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.943235e-03 -1.044093e-02 -0.000000e+00
5120 1.000000e+00 4.000000e+00 -2.140754e+00 -3.720059e+00 -3.349545e+00 -6.943930e-03 -1.044135e-02 -0.000000e+00
5221 1.000000e+00 5.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.056085e-03 6.521890e-03 0.000000e+00
5322 1.000000e+00 6.000000e+00 -8.914787e-01 -3.720059e+00 -3.349545e+00 -5.055285e-03 6.522269e-03 -0.000000e+00
54
55
56#Order 3
570 0.000000e+00 0.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 6.000000e-10 1.145389e-03 2.435186e-04
581 0.000000e+00 1.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 6.000000e-10 1.145389e-03 -2.435186e-04
592 0.000000e+00 2.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 6.680910e-05 -1.181916e-03 2.106024e-04
603 0.000000e+00 3.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 6.680910e-05 -1.181916e-03 -2.106024e-04
614 0.000000e+00 4.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -6.680740e-05 -1.181922e-03 -2.105936e-04
625 0.000000e+00 5.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -6.680740e-05 -1.181922e-03 2.105936e-04
636 0.000000e+00 6.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.842733e-04 1.367429e-03 4.761775e-04
647 0.000000e+00 7.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.842733e-04 1.367429e-03 -4.761775e-04
658 0.000000e+00 8.000000e+00 -3.389954e+00 -3.720059e+00 -3.349545e+00 -5.842472e-04 1.367458e-03 -4.762059e-04
669 0.000000e+00 9.000000e+00 -3.389954e+00 -3.720059e+00 -3.349545e+00 -5.842472e-04 1.367458e-03 4.762059e-04
6710 0.000000e+00 1.000000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 3.703762e-04 -3.429760e-05 0.000000e+00
6811 0.000000e+00 1.100000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.646320e-04 -2.130186e-04 2.745967e-04
6912 0.000000e+00 1.200000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.646320e-04 -2.130186e-04 -2.745967e-04
7013 0.000000e+00 1.300000e+01 -2.140755e+00 -3.720059e+00 -3.349545e+00 -3.704125e-04 -3.426200e-05 0.000000e+00
7114 0.000000e+00 1.400000e+01 -2.140755e+00 -3.720059e+00 -3.349545e+00 -6.646582e-04 -2.130459e-04 -2.745778e-04
7215 0.000000e+00 1.500000e+01 -2.140755e+00 -3.720059e+00 -3.349545e+00 -6.646582e-04 -2.130459e-04 2.745778e-04
7316 1.000000e+00 0.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 -1.760000e-08 1.457182e-03 0.000000e+00
7417 1.000000e+00 1.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 7.010730e-04 -1.649702e-03 -0.000000e+00
7518 1.000000e+00 2.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -7.010761e-04 -1.649696e-03 0.000000e+00
7619 1.000000e+00 3.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 4.300149e-03 -4.161395e-04 -0.000000e+00
7720 1.000000e+00 4.000000e+00 -3.389954e+00 -3.720059e+00 -3.349545e+00 -4.300860e-03 -4.165905e-04 -0.000000e+00
7821 1.000000e+00 5.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 2.417008e-03 2.806368e-04 0.000000e+00
7922 1.000000e+00 6.000000e+00 -2.140755e+00 -3.720059e+00 -3.349545e+00 -2.416271e-03 2.810609e-04 -0.000000e+00
80
81
82#Order 4
830 0.000000e+00 0.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.355253e-20 1.345696e-03 3.008870e-05
841 0.000000e+00 1.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.355253e-20 1.345696e-03 -3.008870e-05
852 0.000000e+00 2.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 -5.149350e-05 -1.304947e-03 3.468200e-05
863 0.000000e+00 3.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 -5.149350e-05 -1.304947e-03 -3.468200e-05
874 0.000000e+00 4.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 5.149620e-05 -1.304952e-03 -3.467390e-05
885 0.000000e+00 5.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 5.149620e-05 -1.304952e-03 3.467390e-05
896 0.000000e+00 6.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 3.923212e-04 1.467560e-03 5.828761e-04
907 0.000000e+00 7.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 3.923212e-04 1.467560e-03 -5.828761e-04
918 0.000000e+00 8.000000e+00 -4.639178e+00 -3.720059e+00 -3.349545e+00 -3.922963e-04 1.467587e-03 -5.829038e-04
929 0.000000e+00 9.000000e+00 -4.639178e+00 -3.720059e+00 -3.349545e+00 -3.922963e-04 1.467587e-03 5.829038e-04
9310 0.000000e+00 1.000000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 1.488309e-04 9.583940e-05 0.000000e+00
9411 0.000000e+00 1.100000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.464320e-04 -2.902302e-04 2.371185e-04
9512 0.000000e+00 1.200000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.464320e-04 -2.902302e-04 -2.371185e-04
9613 0.000000e+00 1.300000e+01 -3.389955e+00 -3.720059e+00 -3.349545e+00 -1.488676e-04 9.587540e-05 0.000000e+00
9714 0.000000e+00 1.400000e+01 -3.389955e+00 -3.720059e+00 -3.349545e+00 -5.464594e-04 -2.902570e-04 -2.370998e-04
9815 0.000000e+00 1.500000e+01 -3.389955e+00 -3.720059e+00 -3.349545e+00 -5.464594e-04 -2.902570e-04 2.370998e-04
9916 1.000000e+00 0.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.800000e-09 3.018230e-03 0.000000e+00
10017 1.000000e+00 1.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 -4.740502e-04 -2.732601e-03 -0.000000e+00
10118 1.000000e+00 2.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 4.740501e-04 -2.732591e-03 0.000000e+00
10219 1.000000e+00 3.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 2.464743e-03 3.643309e-04 -0.000000e+00
10320 1.000000e+00 4.000000e+00 -4.639178e+00 -3.720059e+00 -3.349545e+00 -2.465458e-03 3.638725e-04 -0.000000e+00
10421 1.000000e+00 5.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 1.241421e-03 -1.968708e-04 0.000000e+00
10522 1.000000e+00 6.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 -1.240687e-03 -1.964495e-04 -0.000000e+00
106
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