Candidate_v1.7.0
stable
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Last change
on this file since fc38cb 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:
1.4 KB
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| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2021 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### evaluate the stability of a selected molecule
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| 19 |
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| 20 | AT_SETUP([Fragmentation - evaluate stability of molecule])
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| 21 | AT_KEYWORDS([fragmentation evaluate-stability molecule])
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| 22 |
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| 23 | homologyfile=homology-6-31G.dat
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| 24 | file=test.data
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| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/pre/$file $file], 0)
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| 26 | AT_CHECK([chmod u+w $file], 0)
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| 27 | AT_CHECK([../../molecuilder -i $file --select-all-atoms --correct-bonddegree --select-all-molecules --parse-homologies ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/pre/$homologyfile --evaluate-stability], 0, [ignore], [ignore])
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| 28 |
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| 29 | AT_CLEANUP
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| 30 |
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