| 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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| 18 | ### 3. (un)select molecules by formula
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| 19 |
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| 20 |
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| 21 | AT_SETUP([Selection - Molecule by formula])
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| 22 | AT_KEYWORDS([selection molecule select-molecules-by-formula])
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| 23 |
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| 24 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 25 | srcfile=mix.xyz
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| 26 | testfile=test.xyz
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| 27 | targetfile=water.xyz
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| 28 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 29 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
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| 30 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 31 |
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| 32 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 33 | srcfile=mix.xyz
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| 34 | testfile=test.xyz
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| 35 | targetfile=ethanol.xyz
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| 36 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 37 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
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| 38 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 39 |
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| 40 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 41 | srcfile=mix.xyz
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| 42 | testfile=test.xyz
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| 43 | targetfile=benzene.xyz
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| 44 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 45 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
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| 46 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 47 |
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| 48 | AT_CLEANUP
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| 49 |
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| 50 |
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| 51 | AT_SETUP([Selection - Molecule by formula with Undo])
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| 52 | AT_KEYWORDS([selection molecule select-molecules-by-formula undo])
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| 53 |
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| 54 | comparisonfile=empty.xyz
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| 55 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 56 | srcfile=mix.xyz
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| 57 | testfile=test.xyz
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| 58 | targetfile=empty1.xyz
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| 59 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 60 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
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| 61 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
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| 62 |
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| 63 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 64 | srcfile=mix.xyz
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| 65 | testfile=test.xyz
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| 66 | targetfile=empty2.xyz
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| 67 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 68 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
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| 69 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
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| 70 |
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| 71 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 72 | srcfile=mix.xyz
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| 73 | testfile=test.xyz
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| 74 | targetfile=empty3.xyz
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| 75 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 76 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
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| 77 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
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| 78 |
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| 79 | AT_CLEANUP
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| 80 |
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| 81 |
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| 82 | AT_SETUP([Selection - Molecule by formula with Redo])
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| 83 | AT_KEYWORDS([selection molecule select-molecules-by-formula redo])
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| 84 |
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| 85 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 86 | srcfile=mix.xyz
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| 87 | testfile=test.xyz
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| 88 | targetfile=water.xyz
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| 89 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 90 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
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| 91 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 92 |
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| 93 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 94 | srcfile=mix.xyz
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| 95 | testfile=test.xyz
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| 96 | targetfile=ethanol.xyz
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| 97 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 98 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
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| 99 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 100 |
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| 101 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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| 102 | srcfile=mix.xyz
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| 103 | testfile=test.xyz
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| 104 | targetfile=benzene.xyz
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| 105 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
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| 106 | AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
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| 107 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
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| 108 |
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| 109 | AT_CLEANUP
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