source: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.forces.all@ 6253ed

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 6253ed 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: 2.4 KB
Line 
1Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
20.000000e+00 0.000000e+00 5.888454e+00 2.500000e+00 4.280000e+00 7.000000e-10 4.157665e-04 4.253329e-03
30.000000e+00 1.000000e+00 5.888454e+00 2.500000e+00 2.500000e+00 7.000000e-10 4.157665e-04 -4.253329e-03
40.000000e+00 2.000000e+00 5.888500e+00 4.642000e+00 4.280000e+00 9.941000e-07 -4.148836e-04 4.253128e-03
50.000000e+00 3.000000e+00 5.888500e+00 4.642000e+00 2.500000e+00 9.941000e-07 -4.148836e-04 -4.253128e-03
60.000000e+00 4.000000e+00 5.888377e+00 4.642000e+00 2.500000e+00 -9.814000e-07 -4.148913e-04 -4.253132e-03
70.000000e+00 5.000000e+00 5.888377e+00 4.642000e+00 4.280000e+00 -9.814000e-07 -4.148913e-04 4.253132e-03
80.000000e+00 6.000000e+00 4.639200e+00 2.500000e+00 2.500000e+00 -8.611399e-04 5.642686e-04 -4.815024e-03
90.000000e+00 7.000000e+00 4.639200e+00 2.500000e+00 4.280000e+00 -8.611399e-04 5.642686e-04 4.815024e-03
100.000000e+00 8.000000e+00 5.888454e+00 2.500000e+00 4.280000e+00 8.611014e-04 5.642407e-04 4.815030e-03
110.000000e+00 9.000000e+00 5.888454e+00 2.500000e+00 2.500000e+00 8.611014e-04 5.642407e-04 -4.815030e-03
120.000000e+00 1.000000e+01 2.500000e+00 3.383300e+00 3.390000e+00 9.046200e-05 -6.874147e-03 0.000000e+00
130.000000e+00 1.100000e+01 3.390000e+00 4.642000e+00 4.280000e+00 3.144378e-03 8.890690e-04 4.489447e-03
140.000000e+00 1.200000e+01 3.390000e+00 4.642000e+00 2.500000e+00 3.144378e-03 8.890690e-04 -4.489447e-03
150.000000e+00 1.300000e+01 6.778458e+00 3.383300e+00 3.390000e+00 -9.022330e-05 -6.873950e-03 0.000000e+00
160.000000e+00 1.400000e+01 5.888458e+00 4.642000e+00 2.500000e+00 -3.144339e-03 8.890936e-04 -4.489443e-03
170.000000e+00 1.500000e+01 5.888458e+00 4.642000e+00 4.280000e+00 -3.144339e-03 8.890936e-04 4.489443e-03
181.000000e+00 0.000000e+00 5.888454e+00 3.129300e+00 3.390000e+00 -1.870000e-08 -1.176910e-02 0.000000e+00
191.000000e+00 1.000000e+00 5.888500e+00 4.012700e+00 3.390000e+00 3.676700e-05 1.179070e-02 0.000000e+00
201.000000e+00 2.000000e+00 5.888377e+00 4.012700e+00 3.390000e+00 -3.708020e-05 1.179048e-02 0.000000e+00
211.000000e+00 3.000000e+00 4.639200e+00 3.129300e+00 3.390000e+00 2.607450e-03 -5.545931e-03 0.000000e+00
221.000000e+00 4.000000e+00 5.888454e+00 3.129300e+00 3.390000e+00 -2.608874e-03 -5.546429e-03 0.000000e+00
231.000000e+00 5.000000e+00 3.390000e+00 4.012700e+00 3.390000e+00 5.866286e-03 4.021808e-03 0.000000e+00
241.000000e+00 6.000000e+00 5.888458e+00 4.012700e+00 3.390000e+00 -5.864766e-03 4.022310e-03 0.000000e+00
Note: See TracBrowser for help on using the repository browser.