### 3. (un)select molecules by formula


AT_SETUP([Unselection - Molecule by formula])
AT_KEYWORDS([unselection molecule unselect-molecules-by-formula])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=water_missing.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=ethanol_missing.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=benzene_missing.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Unselection - Molecule by formula with Undo])
AT_KEYWORDS([unselection molecule unselect-molecules-by-formula undo])

comparisonfile=mix.xyz
regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=mix1.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=mix2.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=mix3.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Unselection - Molecule by formula with Redo])
AT_KEYWORDS([unselection molecule unselect-molecules-by-formula redo])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=water_missing.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=ethanol_missing.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=benzene_missing.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

AT_CLEANUP