Candidate_v1.7.1
stable
v1.7.1
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Last change
on this file was 5fa1e86, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
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Added BondifyAction.
- this allows to add non-hydrogen bonds and is complementary to saturate
bonds where hydrogens are added.
- we generate all possible candidate sets taken from non-hydrogen atoms in
vicinity with hydrogens and pick one at random.
- DOCU: added to userguide.
- TEST: added regression test case.
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-
Property mode
set to
100644
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File size:
1.2 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 | ### bondify
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| 19 |
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| 20 | AT_SETUP([Bond - bondify])
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| 21 | AT_KEYWORDS([bond bondify])
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| 22 | file=test.data
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| 23 | AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Bondify/pre/$file $file], 0, [ignore], [ignore])
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| 24 | AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
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| 25 | AT_CHECK([../../molecuilder -i $file --select-atom-by-id 1 --bondify], 0, [ignore], [ignore])
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| 26 | AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Bondify/post/$file], 0, [ignore], [ignore])
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| 27 | AT_CLEANUP
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| 28 |
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