| [dce5a3] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2025 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 | ### adds all selected atoms
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| 19 |
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| 20 | AT_SETUP([Fragmentation - Add selected atoms as fragment - whole molecule])
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| 21 | AT_KEYWORDS([fragmentation add-selected-atoms-as-fragment])
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| 22 |
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| 23 | file=test.conf
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AddSelectedAtomsAsFragment/pre/test.conf $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 26 | AT_CHECK([../../molecuilder \
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| 27 | -i $file \
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| 28 | --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat \
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| 29 | -I \
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| 30 | -v 1 \
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| 31 | --select-molecule-by-id 0 \
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| 32 | --select-molecules-atoms \
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| 33 | --add-selected-atoms-as-fragment ./BondFragment \
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| 34 | --output-types mpqc], 0, [ignore], [ignore])
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| 35 | AT_CHECK([diff BondFragment0.in ${abs_top_srcdir}/tests/regression/Fragmentation/AddSelectedAtomsAsFragment/post/BondFragment0.in], 0, [ignore], [ignore])
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| 36 | AT_CHECK([ls -l BondFragment*.in | wc -l], 0, [1
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| 37 | ], [ignore])
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| 38 |
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| 39 | AT_CLEANUP
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| 40 |
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| 41 | AT_SETUP([Fragmentation - Add selected atoms as fragment - subset])
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| 42 | AT_KEYWORDS([fragmentation add-selected-atoms-as-fragment])
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| 43 |
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| 44 | file=test.conf
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| 45 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AddSelectedAtomsAsFragment/pre/test.conf $file], 0)
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| 46 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 47 | AT_CHECK([../../molecuilder \
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| 48 | -i $file \
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| 49 | --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat \
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| 50 | -I \
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| 51 | -v 1 \
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| 52 | --select-atom-by-order 1 \
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| 53 | --select-atoms-neighbors \
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| 54 | --add-selected-atoms-as-fragment ./BondFragment_Subset \
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| 55 | --output-types mpqc], 0, [ignore], [ignore])
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| 56 | AT_CHECK([diff BondFragment_Subset0.in ${abs_top_srcdir}/tests/regression/Fragmentation/AddSelectedAtomsAsFragment/post/BondFragment_Subset0.in], 0, [ignore], [ignore])
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| 57 | AT_CHECK([ls -l BondFragment_Subset*.in | wc -l], 0, [1
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| 58 | ], [ignore])
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| 59 |
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| 60 | AT_CLEANUP
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