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Last change
on this file since 88bb6b was 878044, checked in by Frederik Heber <heber@…>, 15 years ago |
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Added (simple) regression tests for joiner and analyzer for heptan.
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Property mode
set to
100644
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File size:
609 bytes
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| 1 | # Plot of vector sum of the approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
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| 2 | # Order Frag.No. Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
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| 3 | 1 7 0.000000e+00 0.000000e+00 7.796927e+01 7.197481e+01 7.797000e+01 9.360000e-08 -4.226000e-07 0.000000e+00
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| 4 | 2 6 0.000000e+00 0.000000e+00 1.017048e+02 8.964140e+01 7.797000e+01 1.436000e-07 -6.917221e-03 0.000000e+00
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| 5 | 3 5 0.000000e+00 0.000000e+00 1.216928e+02 8.434130e+01 7.797000e+01 2.630000e-08 1.061400e-06 0.000000e+00
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| 6 | 4 4 0.000000e+00 0.000000e+00 1.379328e+02 8.434130e+01 7.797000e+01 9.800000e-09 -2.605478e-04 0.000000e+00
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