source: tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat@ feb7df

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 feb7df 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: 12.6 KB
Line 
1# Plot of approximated 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 -3.747747e+00 -1.220059e+00 9.304545e-01 -1.355253e-20 -1.597576e-03 4.195983e-03
61 0.000000e+00 1.000000e+00 -3.747747e+00 -1.220059e+00 -8.495455e-01 -1.355253e-20 -1.597576e-03 -4.195983e-03
72 0.000000e+00 2.000000e+00 -3.747723e+00 3.859171e-02 9.304545e-01 -5.271190e-05 1.637430e-03 4.200688e-03
83 0.000000e+00 3.000000e+00 -3.747723e+00 3.859171e-02 -8.495455e-01 -5.271190e-05 1.637430e-03 -4.200688e-03
94 0.000000e+00 4.000000e+00 -2.498501e+00 3.859171e-02 -8.495455e-01 5.271460e-05 1.637425e-03 -4.200680e-03
105 0.000000e+00 5.000000e+00 -2.498501e+00 3.859171e-02 9.304545e-01 5.271460e-05 1.637425e-03 4.200680e-03
116 0.000000e+00 6.000000e+00 -3.747747e+00 -1.220059e+00 -8.495455e-01 3.935396e-04 -1.474817e-03 -3.583130e-03
127 0.000000e+00 7.000000e+00 -3.747747e+00 -1.220059e+00 9.304545e-01 3.935396e-04 -1.474817e-03 3.583130e-03
138 0.000000e+00 8.000000e+00 -1.249201e+00 -1.220059e+00 9.304545e-01 -3.934660e-04 -1.474754e-03 3.583107e-03
149 0.000000e+00 9.000000e+00 -1.249201e+00 -1.220059e+00 -8.495455e-01 -3.934660e-04 -1.474754e-03 -3.583107e-03
1510 0.000000e+00 1.000000e+01 -4.637701e+00 -1.220059e+00 4.045454e-02 -4.040375e-03 -2.877973e-03 0.000000e+00
1611 0.000000e+00 1.100000e+01 -3.747701e+00 3.864091e-02 9.304545e-01 5.480140e-04 2.654149e-03 4.402945e-03
1712 0.000000e+00 1.200000e+01 -3.747701e+00 3.864091e-02 -8.495455e-01 5.480140e-04 2.654149e-03 -4.402945e-03
1813 0.000000e+00 1.300000e+01 8.900003e-01 -1.220059e+00 4.045454e-02 4.040432e-03 -2.877861e-03 0.000000e+00
1914 0.000000e+00 1.400000e+01 2.730000e-07 3.864091e-02 -8.495455e-01 -5.480901e-04 2.654086e-03 -4.402932e-03
2015 0.000000e+00 1.500000e+01 2.730000e-07 3.864091e-02 9.304545e-01 -5.480901e-04 2.654086e-03 4.402932e-03
2116 1.000000e+00 0.000000e+00 -3.747747e+00 -5.907591e-01 4.045454e-02 6.400000e-09 3.011769e-03 0.000000e+00
2217 1.000000e+00 1.000000e+00 -3.747723e+00 -5.907083e-01 4.045454e-02 -4.713839e-04 -2.729909e-03 0.000000e+00
2318 1.000000e+00 2.000000e+00 -2.498501e+00 -5.907083e-01 4.045454e-02 4.713838e-04 -2.729900e-03 0.000000e+00
2419 1.000000e+00 3.000000e+00 -3.747747e+00 -5.907591e-01 4.045454e-02 2.462077e-03 3.616390e-04 0.000000e+00
2520 1.000000e+00 4.000000e+00 -1.249201e+00 -5.907591e-01 4.045454e-02 -2.462899e-03 3.613313e-04 0.000000e+00
2621 1.000000e+00 5.000000e+00 -3.747701e+00 -5.906591e-01 4.045454e-02 1.273953e-03 -1.655630e-04 0.000000e+00
2722 1.000000e+00 6.000000e+00 2.730000e-07 -5.906591e-01 4.045454e-02 -1.273112e-03 -1.652925e-04 0.000000e+00
28
29
30#Order 2
310 0.000000e+00 0.000000e+00 -2.498523e+00 -1.220059e+00 9.304545e-01 0.000000e+00 2.811776e-03 5.966652e-03
321 0.000000e+00 1.000000e+00 -2.498523e+00 -1.220059e+00 -8.495455e-01 0.000000e+00 2.811776e-03 -5.966652e-03
332 0.000000e+00 2.000000e+00 -2.498447e+00 1.805290e+00 9.304545e-01 -5.055390e-05 -2.770022e-03 5.971222e-03
343 0.000000e+00 3.000000e+00 -2.498447e+00 1.805290e+00 -8.495455e-01 -5.055390e-05 -2.770022e-03 -5.971222e-03
354 0.000000e+00 4.000000e+00 -1.249301e+00 1.805290e+00 -8.495455e-01 5.056060e-05 -2.770030e-03 -5.971215e-03
365 0.000000e+00 5.000000e+00 -1.249301e+00 1.805290e+00 9.304545e-01 5.056060e-05 -2.770030e-03 5.971215e-03
376 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 3.913686e-04 2.932540e-03 -5.353752e-03
387 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 3.913686e-04 2.932540e-03 5.353752e-03
398 0.000000e+00 8.000000e+00 7.527300e-05 -1.220059e+00 9.304545e-01 -3.913820e-04 2.932534e-03 5.353726e-03
409 0.000000e+00 9.000000e+00 7.527300e-05 -1.220059e+00 -8.495455e-01 -3.913820e-04 2.932534e-03 -5.353726e-03
4110 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045454e-02 -9.205051e-04 -6.336778e-03 0.000000e+00
4211 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 4.550737e-03 4.494848e-04 5.288314e-03
4312 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 4.550737e-03 4.494848e-04 -5.288314e-03
4413 0.000000e+00 1.300000e+01 2.139227e+00 -3.367591e-01 4.045454e-02 9.207044e-04 -6.336537e-03 0.000000e+00
4514 0.000000e+00 1.400000e+01 1.249227e+00 9.219409e-01 -8.495455e-01 -4.550728e-03 4.494900e-04 -5.288297e-03
4615 0.000000e+00 1.500000e+01 1.249227e+00 9.219409e-01 9.304545e-01 -4.550728e-03 4.494900e-04 5.288297e-03
4716 1.000000e+00 0.000000e+00 -2.498523e+00 -5.907591e-01 4.045454e-02 7.400000e-09 7.513693e-03 0.000000e+00
4817 1.000000e+00 1.000000e+00 -2.498447e+00 1.175990e+00 4.045454e-02 -4.380659e-04 -7.211133e-03 0.000000e+00
4918 1.000000e+00 2.000000e+00 -1.249301e+00 1.175990e+00 4.045454e-02 4.379508e-04 -7.211194e-03 0.000000e+00
5019 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045454e-02 2.429108e-03 4.843194e-03 0.000000e+00
5120 1.000000e+00 4.000000e+00 7.527300e-05 -5.907591e-01 4.045454e-02 -2.431262e-03 4.842200e-03 0.000000e+00
5221 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045454e-02 4.468630e-03 -2.416315e-03 0.000000e+00
5322 1.000000e+00 6.000000e+00 1.249227e+00 2.926409e-01 4.045454e-02 -4.466439e-03 -2.415348e-03 0.000000e+00
54
55
56#Order 3
570 0.000000e+00 0.000000e+00 -1.249247e+00 -1.220059e+00 9.304545e-01 7.000000e-10 1.761463e-03 4.283417e-03
581 0.000000e+00 1.000000e+00 -1.249247e+00 -1.220059e+00 -8.495455e-01 7.000000e-10 1.761463e-03 -4.283417e-03
592 0.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 -5.049990e-05 -1.719831e-03 4.287809e-03
603 0.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 -5.049990e-05 -1.719831e-03 -4.287809e-03
614 0.000000e+00 4.000000e+00 -7.672700e-05 9.219409e-01 -8.495455e-01 5.051440e-05 -1.719843e-03 -4.287806e-03
625 0.000000e+00 5.000000e+00 -7.672700e-05 9.219409e-01 9.304545e-01 5.051440e-05 -1.719843e-03 4.287806e-03
636 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -4.688188e-04 2.031828e-03 -4.232148e-03
647 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -4.688188e-04 2.031828e-03 4.232148e-03
658 0.000000e+00 8.000000e+00 1.249275e+00 -1.220059e+00 9.304545e-01 4.688045e-04 2.031828e-03 4.232126e-03
669 0.000000e+00 9.000000e+00 1.249275e+00 -1.220059e+00 -8.495455e-01 4.688045e-04 2.031828e-03 -4.232126e-03
6710 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045454e-02 2.392929e-04 -6.778308e-03 0.000000e+00
6811 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.690811e-03 5.988382e-04 4.726565e-03
6912 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.690811e-03 5.988382e-04 -4.726565e-03
7013 0.000000e+00 1.300000e+01 3.388503e+00 -3.367591e-01 4.045454e-02 -2.390916e-04 -6.778075e-03 0.000000e+00
7114 0.000000e+00 1.400000e+01 2.498503e+00 9.219409e-01 -8.495455e-01 -3.690799e-03 5.988363e-04 -4.726544e-03
7215 0.000000e+00 1.500000e+01 2.498503e+00 9.219409e-01 9.304545e-01 -3.690799e-03 5.988363e-04 4.726544e-03
7316 1.000000e+00 0.000000e+00 -1.249247e+00 -5.907591e-01 4.045454e-02 -1.200000e-08 -8.750867e-03 0.000000e+00
7417 1.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045454e-02 -4.372833e-04 9.058095e-03 0.000000e+00
7518 1.000000e+00 2.000000e+00 -7.672700e-05 2.926409e-01 4.045454e-02 4.369697e-04 9.057885e-03 0.000000e+00
7619 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045454e-02 5.072194e-03 -5.181600e-03 0.000000e+00
7720 1.000000e+00 4.000000e+00 1.249275e+00 -5.907591e-01 4.045454e-02 -5.074332e-03 -5.182556e-03 0.000000e+00
7821 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045454e-02 7.107707e-03 3.824938e-03 0.000000e+00
7922 1.000000e+00 6.000000e+00 2.498503e+00 2.926409e-01 4.045454e-02 -7.105453e-03 3.825860e-03 0.000000e+00
80
81
82#Order 4
830 0.000000e+00 0.000000e+00 -7.270000e-07 -1.220059e+00 9.304545e-01 1.300000e-09 1.561156e-03 4.496847e-03
841 0.000000e+00 1.000000e+00 -7.270000e-07 -1.220059e+00 -8.495455e-01 1.300000e-09 1.561156e-03 -4.496847e-03
852 0.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 6.780270e-05 -1.596800e-03 4.463730e-03
863 0.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 6.780270e-05 -1.596800e-03 -4.463730e-03
874 0.000000e+00 4.000000e+00 1.249199e+00 9.219409e-01 -8.495455e-01 -6.778920e-05 -1.596813e-03 -4.463725e-03
885 0.000000e+00 5.000000e+00 1.249199e+00 9.219409e-01 9.304545e-01 -6.778920e-05 -1.596813e-03 4.463725e-03
896 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -2.768667e-04 1.931697e-03 -4.338847e-03
907 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -2.768667e-04 1.931697e-03 4.338847e-03
918 0.000000e+00 8.000000e+00 2.498499e+00 -1.220059e+00 9.304545e-01 2.768536e-04 1.931698e-03 4.338824e-03
929 0.000000e+00 9.000000e+00 2.498499e+00 -1.220059e+00 -8.495455e-01 2.768536e-04 1.931698e-03 -4.338824e-03
9310 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045454e-02 4.608382e-04 -6.908445e-03 0.000000e+00
9411 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.809011e-03 6.760498e-04 4.764044e-03
9512 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.809011e-03 6.760498e-04 -4.764044e-03
9613 0.000000e+00 1.300000e+01 4.637703e+00 -3.367591e-01 4.045454e-02 -4.606365e-04 -6.908212e-03 0.000000e+00
9714 0.000000e+00 1.400000e+01 3.747703e+00 9.219409e-01 -8.495455e-01 -3.808998e-03 6.760474e-04 -4.764022e-03
9815 0.000000e+00 1.500000e+01 3.747703e+00 9.219409e-01 9.304545e-01 -3.808998e-03 6.760474e-04 4.764022e-03
9916 1.000000e+00 0.000000e+00 -7.270000e-07 -5.907591e-01 4.045454e-02 -3.640000e-08 -1.031192e-02 0.000000e+00
10017 1.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045454e-02 7.378399e-04 1.014099e-02 0.000000e+00
10118 1.000000e+00 2.000000e+00 1.249199e+00 2.926409e-01 4.045454e-02 -7.381565e-04 1.014078e-02 0.000000e+00
10219 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045454e-02 6.907600e-03 -5.962070e-03 0.000000e+00
10320 1.000000e+00 4.000000e+00 2.498499e+00 -5.907591e-01 4.045454e-02 -6.909734e-03 -5.963019e-03 0.000000e+00
10421 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045454e-02 8.283294e-03 4.302446e-03 0.000000e+00
10522 1.000000e+00 6.000000e+00 3.747703e+00 2.926409e-01 4.045454e-02 -8.281037e-03 4.303371e-03 0.000000e+00
106
107
108# Full
1090 0.000000e+00 0.000000e+00 -7.270000e-07 -1.220059e+00 9.304545e-01 1.300000e-09 1.561156e-03 4.496847e-03
1101 0.000000e+00 1.000000e+00 -7.270000e-07 -1.220059e+00 -8.495455e-01 1.300000e-09 1.561156e-03 -4.496847e-03
1112 0.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 6.780270e-05 -1.596800e-03 4.463730e-03
1123 0.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 6.780270e-05 -1.596800e-03 -4.463730e-03
1134 0.000000e+00 4.000000e+00 1.249199e+00 9.219409e-01 -8.495455e-01 -6.778920e-05 -1.596813e-03 -4.463725e-03
1145 0.000000e+00 5.000000e+00 1.249199e+00 9.219409e-01 9.304545e-01 -6.778920e-05 -1.596813e-03 4.463725e-03
1156 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -2.768667e-04 1.931697e-03 -4.338847e-03
1167 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -2.768667e-04 1.931697e-03 4.338847e-03
1178 0.000000e+00 8.000000e+00 2.498499e+00 -1.220059e+00 9.304545e-01 2.768536e-04 1.931698e-03 4.338824e-03
1189 0.000000e+00 9.000000e+00 2.498499e+00 -1.220059e+00 -8.495455e-01 2.768536e-04 1.931698e-03 -4.338824e-03
11910 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045455e-02 4.608382e-04 -6.908445e-03 0.000000e+00
12011 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.809011e-03 6.760498e-04 4.764044e-03
12112 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.809011e-03 6.760498e-04 -4.764044e-03
12213 0.000000e+00 1.300000e+01 4.637703e+00 -3.367591e-01 4.045455e-02 -4.606365e-04 -6.908212e-03 0.000000e+00
12314 0.000000e+00 1.400000e+01 3.747703e+00 9.219409e-01 -8.495455e-01 -3.808998e-03 6.760474e-04 -4.764022e-03
12415 0.000000e+00 1.500000e+01 3.747703e+00 9.219409e-01 9.304545e-01 -3.808998e-03 6.760474e-04 4.764022e-03
12516 1.000000e+00 0.000000e+00 -7.270000e-07 -5.907591e-01 4.045455e-02 -3.640000e-08 -1.031192e-02 0.000000e+00
12617 1.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045455e-02 7.378399e-04 1.014099e-02 -0.000000e+00
12718 1.000000e+00 2.000000e+00 1.249199e+00 2.926409e-01 4.045455e-02 -7.381565e-04 1.014078e-02 0.000000e+00
12819 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045455e-02 6.907600e-03 -5.962070e-03 -0.000000e+00
12920 1.000000e+00 4.000000e+00 2.498499e+00 -5.907591e-01 4.045455e-02 -6.909734e-03 -5.963019e-03 -0.000000e+00
13021 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045455e-02 8.283294e-03 4.302446e-03 0.000000e+00
13122 1.000000e+00 6.000000e+00 3.747703e+00 2.926409e-01 4.045455e-02 -8.281037e-03 4.303371e-03 -0.000000e+00
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