Changes in tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at [e611dc:23958d]
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tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at
re611dc r23958d 35 35 AT_KEYWORDS([selection molecule select-molecules-by-formula undo]) 36 36 37 comparisonfile=empty.xyz 37 38 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" 38 39 srcfile=mix.xyz 39 40 testfile=test.xyz 40 targetfile=empty .xyz41 targetfile=empty1.xyz 41 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 42 43 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr]) 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$ targetfile], 0, [ignore], [ignore])44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 44 45 45 46 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" 46 47 srcfile=mix.xyz 47 48 testfile=test.xyz 48 targetfile=empty .xyz49 targetfile=empty2.xyz 49 50 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 50 51 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr]) 51 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$ targetfile], 0, [ignore], [ignore])52 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 52 53 53 54 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" 54 55 srcfile=mix.xyz 55 56 testfile=test.xyz 56 targetfile=empty .xyz57 targetfile=empty3.xyz 57 58 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 58 59 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr]) 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$ targetfile], 0, [ignore], [ignore])60 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 60 61 61 62 AT_CLEANUP
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