| [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 | ### (un)select molecules by order | 
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| [c77ac8] | 19 |  | 
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|  | 20 |  | 
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| [d70fff] | 21 | AT_SETUP([Unselection - Molecule by order, backward]) | 
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| [e611dc] | 22 | AT_KEYWORDS([unselection molecule unselect-molecule-by-order]) | 
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| [7c958e] | 23 |  | 
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| [7db9bd] | 24 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" | 
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| [d70fff] | 25 | srcfile=twowater.xyz | 
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| [7c958e] | 26 | testfile=test.xyz | 
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| [d70fff] | 27 | targetfile=water_id1.xyz | 
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| [7c958e] | 28 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) | 
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| [d70fff] | 29 | AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr]) | 
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| [7c958e] | 30 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) | 
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|  | 31 |  | 
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| [7db9bd] | 32 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" | 
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| [d70fff] | 33 | srcfile=twowater.xyz | 
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| [7c958e] | 34 | testfile=test.xyz | 
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| [d70fff] | 35 | targetfile=water_id0.xyz | 
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| [7c958e] | 36 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) | 
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| [d70fff] | 37 | AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr]) | 
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| [7c958e] | 38 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) | 
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|  | 39 |  | 
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| [c77ac8] | 40 | AT_CLEANUP | 
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|  | 41 |  | 
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| [7c958e] | 42 |  | 
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| [d70fff] | 43 | AT_SETUP([Unselection - Molecule by order, backward with Undo]) | 
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| [e611dc] | 44 | AT_KEYWORDS([unselection molecule unselect-molecule-by-order undo]) | 
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| [7c958e] | 45 |  | 
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| [23958d] | 46 | comparisonfile=twowater.xyz | 
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| [7db9bd] | 47 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" | 
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| [d70fff] | 48 | srcfile=twowater.xyz | 
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| [7c958e] | 49 | testfile=test.xyz | 
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| [23958d] | 50 | targetfile=twowater1.xyz | 
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| [7c958e] | 51 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) | 
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| [d70fff] | 52 | AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr]) | 
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| [23958d] | 53 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) | 
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| [7c958e] | 54 |  | 
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| [7db9bd] | 55 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" | 
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| [d70fff] | 56 | srcfile=twowater.xyz | 
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| [7c958e] | 57 | testfile=test.xyz | 
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| [23958d] | 58 | targetfile=twowater2.xyz | 
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| [7c958e] | 59 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) | 
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| [d70fff] | 60 | AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr]) | 
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| [23958d] | 61 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) | 
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| [7c958e] | 62 |  | 
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|  | 63 | AT_CLEANUP | 
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|  | 64 |  | 
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|  | 65 |  | 
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| [d70fff] | 66 | AT_SETUP([Unselection - Molecule by order, backward with Redo]) | 
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| [e611dc] | 67 | AT_KEYWORDS([unselection molecule unselect-molecule-by-order redo]) | 
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| [7c958e] | 68 |  | 
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| [7db9bd] | 69 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" | 
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| [d70fff] | 70 | srcfile=twowater.xyz | 
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| [7c958e] | 71 | testfile=test.xyz | 
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| [d70fff] | 72 | targetfile=water_id1.xyz | 
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| [7c958e] | 73 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) | 
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| [d70fff] | 74 | AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr]) | 
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| [7c958e] | 75 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) | 
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|  | 76 |  | 
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| [7db9bd] | 77 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" | 
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| [d70fff] | 78 | srcfile=twowater.xyz | 
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| [7c958e] | 79 | testfile=test.xyz | 
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| [d70fff] | 80 | targetfile=water_id0.xyz | 
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| [7c958e] | 81 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) | 
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| [d70fff] | 82 | AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr]) | 
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| [7c958e] | 83 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) | 
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|  | 84 |  | 
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| [c77ac8] | 85 | AT_CLEANUP | 
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