stable
v1.7.0
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Last change
on this file was 999eaf, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
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Added EvaluateStabilityAction to estimate a molecule's stability.
- removes every bond and checks the energies of the products against the
educt equipped with enough hydrogen molecules to compensate for the
cut bond times its degree.
- outputs a CSV file with entries per bond.
- extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic
ids coming from a selection in the World or from the molecule.
- DOCU: Added subsection on this action to section homology.
- TEST: Added regression test case.
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-
Property mode
set to
100644
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File size:
761 bytes
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| Line | |
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| 1 | # ATOMDATA Id x=3 u=3 type neighbors=8
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | 1 9.892237478 9.847430187 9.998442283 0 0 0 C 2 3 4 8 0 0 0 0
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| 4 | 2 9.511934161 9.311826338 10.86140653 0 0 0 H 1 0 0 0 0 0 0 0
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| 5 | 3 9.511209324 9.312319765 9.135465725 0 0 0 H 1 0 0 0 0 0 0 0
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| 6 | 4 11.4373338 9.780439256 9.997869503 0 0 0 C 1 5 6 7 0 0 0 0
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| 7 | 5 11.87228624 10.77281831 10.00222711 0 0 0 H 4 0 0 0 0 0 0 0
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| 8 | 6 11.81788078 9.267631825 9.12208036 0 0 0 H 4 0 0 0 0 0 0 0
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| 9 | 7 11.81797331 9.259976643 10.86909707 0 0 0 H 4 0 0 0 0 0 0 0
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| 10 | 8 9.321562324 11.28483728 9.999198185 0 0 0 C 1 9 10 11 0 0 0 0
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| 11 | 9 10.11606495 12.02156534 10.00336377 0 0 0 H 8 0 0 0 0 0 0 0
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| 12 | 10 8.705667633 11.47290932 10.87103898 0 0 0 H 8 0 0 0 0 0 0 0
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| 13 | 11 8.711517891 11.47640329 9.124017054 0 0 0 H 8 0 0 0 0 0 0 0
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