source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data@ 866dec

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 866dec was 866dec, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

ForceAnnealing no longer resets forces, AnalyseFragmentResults now sets forces.

  • before we added onto force vector in AnalyseFragmentResults.
  • if we do not reset forces in ForceAnnealing we can inspect the force components in the output file along the annealing run.
  • TESTFIX: data files for regression test AnalyseFragmentResults OBC and PBC changed because of modified way of resetting forces.
  • Property mode set to 100644
File size: 1.3 KB
Line 
1# ATOMDATA Id type x=3 u=3 F=3
2# Box 20 0 0 0 20 0 0 0 20
31 C 5.89 6.513 5.89 0 0 0 6.79302e-17 4.11253e-16 4.40629e-17
42 C 7.139 5.63 5.89 0 0 0 2.3133e-16 5.5813e-16 7.0776e-16
53 H 5.89 7.142 5 0 0 0 -1.19566e-16 2.93752e-16 -7.34381e-18
64 H 5.89 7.142 6.78 0 0 0 -1.11626e-15 9.69383e-16 4.70004e-16
75 H 7.139 5 5 0 0 0 5.14067e-16 1.29251e-15 -3.0844e-16
86 H 7.139 5 6.78 0 0 0 7.01334e-16 5.28754e-16 1.20438e-15
97 C 8.388 6.513 5.89 0 0 0 -1.17501e-15 6.46255e-16 4.84691e-16
108 C 9.638 5.63 5.89 0 0 0 7.96803e-16 4.99379e-16 4.70004e-16
119 H 8.388 7.142 5 0 0 0 -1.37329e-15 -3.52503e-16 1.58626e-15
1210 H 8.388 7.142 6.78 0 0 0 4.05745e-16 5.5813e-16 1.08688e-15
1311 H 9.638 5 5 0 0 0 7.27037e-16 -0 2.35002e-16
1412 H 9.638 5 6.78 0 0 0 -4.70004e-16 -2.35002e-16 5.80161e-16
1513 C 10.887 6.513 5.89 0 0 0 1.29251e-15 -2.23252e-15 1.17501e-16
1614 C 12.136 5.63 5.89 0 0 0 -7.34381e-16 1.17501e-16 2.20314e-17
1715 H 10.887 7.142 5 0 0 0 1.21907e-15 1.17501e-16 2.35002e-16
1816 H 10.887 7.142 6.78 0 0 0 5.43442e-16 -5.5813e-16 1.17501e-16
1917 H 12.136 5 5 0 0 0 -4.84691e-16 2.35002e-16 7.05006e-16
2018 H 12.136 5 6.78 0 0 0 6.60943e-17 9.98758e-16 -2.93752e-16
2119 H 5 5.884 5.89 0 0 0 -2.05627e-16 1.70376e-15 5.5813e-16
2220 H 13.026 6.259 5.89 0 0 0 -2.93752e-16 -4.77348e-16 5.14067e-17
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