source: tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat@ 7b1a19

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 7b1a19 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: 2.5 KB
RevLine 
[878044]1# Plot of min 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 -3.242490e-05 3.115700e-05 0.000000e+00
51 6 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3.253190e-05 3.130780e-05 0.000000e+00
61 5 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 2.559100e-06 -2.541200e-06 0.000000e+00
71 4 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -2.666100e-06 -2.691900e-06 0.000000e+00
81 3 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -2.666300e-06 2.691600e-06 0.000000e+00
91 2 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 2.666300e-06 2.691600e-06 0.000000e+00
101 1 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -4.000000e-10 -6.461500e-06 0.000000e+00
112 13 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -3.193327e-03 -2.250055e-03 0.000000e+00
122 12 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3.194677e-03 -2.250752e-03 0.000000e+00
132 11 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3.163815e-03 -2.231857e-03 0.000000e+00
142 10 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -3.163930e-03 -2.231787e-03 0.000000e+00
152 9 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3.194808e-03 2.250962e-03 0.000000e+00
162 8 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -3.194807e-03 2.250962e-03 0.000000e+00
173 18 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 7.000000e-10 -7.513966e-04 -5.596660e-04
183 17 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.400000e-09 -7.514021e-04 5.596704e-04
193 16 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.860000e-08 7.514015e-04 5.596661e-04
203 15 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.850000e-08 7.514009e-04 -5.596664e-04
213 14 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -7.515730e-04 -5.597603e-04
224 22 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 7.368680e-05 2.292720e-05 -6.919850e-05
234 21 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -7.368810e-05 2.292760e-05 6.919890e-05
244 20 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -7.368530e-05 2.291860e-05 -6.922230e-05
254 19 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 7.368520e-05 2.291850e-05 6.922230e-05
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