source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data@ 0e6205

ForceAnnealing_with_BondGraph_continued_betteresults
Last change on this file since 0e6205 was 14a64b, checked in by Frederik Heber <frederik.heber@…>, 8 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 6.46255e-16 1.76251e-16 -1.76251e-16
42 C 7.139 5.63 5.89 0 0 0 -2.93752e-16 -1.46876e-16 -1.76251e-16
53 H 5.89 7.142 5 0 0 0 8.81257e-16 -5.87505e-17 1.17501e-16
64 H 5.89 7.142 6.78 0 0 0 -6.31568e-16 3.37815e-16 2.05627e-16
75 H 7.139 5 5 0 0 0 1.17501e-16 1.76251e-16 -4.11253e-16
86 H 7.139 5 6.78 0 0 0 -3.23128e-16 -0 3.23128e-16
97 C 8.388 6.513 5.89 0 0 0 -2.24721e-15 -1.17501e-16 -5.28754e-16
108 C 9.638 5.63 5.89 0 0 0 1.90939e-16 1.46876e-17 8.81257e-17
119 H 8.388 7.142 5 0 0 0 -1.99752e-15 -5.87505e-16 -1.76251e-16
1210 H 8.388 7.142 6.78 0 0 0 -1.32189e-16 7.78444e-16 1.11626e-15
1311 H 9.638 5 5 0 0 0 2.35002e-16 -2.35002e-16 -1.76251e-16
1412 H 9.638 5 6.78 0 0 0 -4.40629e-17 -2.93752e-17 -8.81257e-17
1513 C 10.887 6.513 5.89 0 0 0 1.17501e-15 -2.93752e-17 -0
1614 C 12.136 5.63 5.89 0 0 0 1.76251e-16 -3.52503e-16 5.87505e-17
1715 H 10.887 7.142 5 0 0 0 1.27782e-15 3.52503e-16 -2.93752e-16
1816 H 10.887 7.142 6.78 0 0 0 8.6657e-16 2.93752e-16 2.35002e-16
1917 H 12.136 5 5 0 0 0 2.93752e-17 -1.17501e-16 -0
2018 H 12.136 5 6.78 0 0 0 -0 -1.46876e-16 -0
2119 H 5 5.884 5.89 0 0 0 1.11626e-15 2.05627e-16 -8.81257e-17
2220 H 13.026 6.259 5.89 0 0 0 8.81257e-17 -1.46876e-16 1.90939e-16
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