### 6. (un)select molecule from atom selection


AT_SETUP([Unselection - Molecules by atom selection])
AT_KEYWORDS([unselection molecule unselect-atoms-molecules])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
srcfile=box.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 --select-atom-by-id 0 --unselect-atoms-molecules -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Unselection - Molecules by atom selection with Undo])
AT_KEYWORDS([unselection molecule unselect-atoms-molecules undo])

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

AT_CLEANUP


AT_SETUP([Unselection - Molecules by atom selection with Redo])
AT_KEYWORDS([unselection molecule unselect-atoms-molecules redo])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
srcfile=box.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 --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

AT_CLEANUP