| [6253ed] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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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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| [d70fff] | 18 | ### 6. (un)select molecule from atom selection
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| 19 |
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| 20 | AT_SETUP([Selection - Molecules by atom selection])
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| [e611dc] | 21 | AT_KEYWORDS([selection molecule select-atoms-molecules])
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| [d70fff] | 22 |
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| [7db9bd] | 23 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
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| [d70fff] | 24 | srcfile=box.xyz
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| 25 | testfile=test.xyz
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| 26 | targetfile=water.xyz
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| 27 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 28 | AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules -s $targetfile], 0, [stdout], [stderr])
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| 29 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 30 |
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| 31 | AT_CLEANUP
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| 32 |
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| 33 |
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| 34 | AT_SETUP([Selection - Molecules by atom selection with Undo])
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| [e611dc] | 35 | AT_KEYWORDS([selection molecule select-atoms-molecules undo])
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| [d70fff] | 36 |
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| [7db9bd] | 37 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
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| [d70fff] | 38 | srcfile=box.xyz
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| 39 | testfile=test.xyz
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| 40 | targetfile=empty.xyz
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| 41 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 42 | AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])
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| 43 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 44 |
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| 45 | AT_CLEANUP
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| 46 |
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| 47 |
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| 48 | AT_SETUP([Selection - Molecules by atom selection with Redo])
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| [e611dc] | 49 | AT_KEYWORDS([selection molecule select-atoms-molecules redo])
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| [d70fff] | 50 |
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| [7db9bd] | 51 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
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| [d70fff] | 52 | srcfile=box.xyz
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| 53 | testfile=test.xyz
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| 54 | targetfile=water.xyz
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| 55 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 56 | AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
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| 57 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 58 |
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| 59 | AT_CLEANUP
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