source: tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat@ adb51ab

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 Candidate_v1.7.0 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 adb51ab was 878044, checked in by Frederik Heber <heber@…>, 14 years ago

Added (simple) regression tests for joiner and analyzer for heptan.
  • Property mode set to 100644
File size: 2.5 KB
Line 
1# Plot of max approximated forces of each Fragment No vs. Bond Order, created on Thu Sep 15 16:01:58 2011
2
3#Order Frag.No. Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
41 7 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 4.189300e-03 -2.973736e-03 0.000000e+00
51 6 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -4.189206e-03 -2.973812e-03 0.000000e+00
61 5 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.169700e-06 -2.942341e-03 -4.166011e-03
71 4 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.218400e-06 -2.942377e-03 4.166006e-03
81 3 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.218400e-06 2.942377e-03 4.166006e-03
91 2 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.218400e-06 2.942377e-03 -4.166006e-03
101 1 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -2.943272e-03 -4.165894e-03
112 13 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -3.119728e-03 -3.458676e-03 0.000000e+00
122 12 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3.119870e-03 -3.458805e-03 0.000000e+00
132 11 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 4.000523e-03 -2.202900e-03 8.852270e-04
142 10 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -4.000519e-03 -2.202897e-03 -8.852258e-04
152 9 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 4.002769e-03 2.204676e-03 -8.853346e-04
162 8 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -4.002769e-03 2.204676e-03 -8.853346e-04
173 18 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 2.642373e-03 6.243487e-03 0.000000e+00
183 17 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -2.642577e-03 6.243633e-03 0.000000e+00
193 16 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -2.642677e-03 -6.243931e-03 0.000000e+00
203 15 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 2.642674e-03 -6.243931e-03 0.000000e+00
213 14 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -2.643835e-03 6.244583e-03 0.000000e+00
224 22 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.175584e-03 4.775104e-04 0.000000e+00
234 21 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.175587e-03 4.775076e-04 0.000000e+00
244 20 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.175477e-03 -4.771329e-04 0.000000e+00
254 19 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.175477e-03 -4.771328e-04 0.000000e+00
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