Candidate_v1.7.0
stable
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Last change
on this file since 1ca493a was 0588e9, checked in by Frederik Heber <heber@…>, 12 years ago |
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AnalyseFragmentationResultsAction now also calculates and prints cycle correction.
- we calculate the energy with and without determined cycles per level and
print each energy.
- we make use of the ValueMask for this.
- new parameter fragment-prefix allows specifying a file containg the cycle
keysets.
- added regression test for FragmentMolecule's DoCyclesFull.
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-
Property mode
set to
100644
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File size:
2.0 KB
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| 1 | REMARK created by molecuilder on Fri Sep 27 20:25:54 2013, time step 0
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| 2 | ATOM 1 H01 0non 01 -1.627 0.000 -0.001 0.00 0.00 H 0
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| 3 | ATOM 2 C01 0non 01 -0.547 0.000 -0.002 0.00 0.00 C 0
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| 4 | ATOM 3 C02 0non 01 0.154 1.207 0.001 0.00 0.00 C 0
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| 5 | ATOM 4 C03 0non 01 0.154 -1.208 0.001 0.00 0.00 C 0
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| 6 | ATOM 5 C04 0non 01 1.534 1.200 0.001 0.00 0.00 C 0
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| 7 | ATOM 6 C05 0non 01 1.534 -1.200 0.001 0.00 0.00 C 0
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| 8 | ATOM 7 C06 0non 01 2.222 0.000 -0.002 0.00 0.00 C 0
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| 9 | ATOM 8 H02 0non 01 -0.382 2.145 0.003 0.00 0.00 H 0
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| 10 | ATOM 9 H03 0non 01 -0.382 -2.145 0.004 0.00 0.00 H 0
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| 11 | ATOM 10 H04 0non 01 2.078 2.133 0.002 0.00 0.00 H 0
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| 12 | ATOM 11 H05 0non 01 2.077 -2.133 0.003 0.00 0.00 H 0
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| 13 | ATOM 12 H06 0non 01 3.302 0.000 -0.003 0.00 0.00 H 0
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| 14 | CONECT 1 2
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| 15 | CONECT 2 1 3 4
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| 16 | CONECT 3 2 5 8
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| 17 | CONECT 4 2 6 9
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| 18 | CONECT 5 3 7 10
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| 19 | CONECT 6 4 7 11
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| 20 | CONECT 7 5 6 12
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| 21 | CONECT 8 3
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| 22 | CONECT 9 4
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| 23 | CONECT 10 5
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| 24 | CONECT 11 6
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| 25 | CONECT 12 7
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| 26 | END
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