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


AT_SETUP([Selection - Molecules by formula])
AT_KEYWORDS([selection,molecule])
# some variables before
srcpath="Selection/Molecules/3"
srcfile=mix.xyz
m4_include(CheckCommand.sh)
# the tests
check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O -s water.xyz"
mv water.xyz water_a.xyz
check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula H2O --undo -s empty.xyz"
check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O --undo --redo -s water.xyz"
mv water.xyz water_b.xyz
AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])

check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) -s ethanol.xyz"
mv ethanol.xyz ethanol_a.xyz
check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo -s empty.xyz"
check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
mv ethanol.xyz ethanol_b.xyz
AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_a.xyz ethanol_b.xyz], 0, [ignore], [ignore])

check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 -s benzene.xyz"
mv benzene.xyz benzene_a.xyz
check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C6H6 --undo -s empty.xyz"
check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 --undo --redo -s benzene.xyz"
mv benzene.xyz benzene_b.xyz
AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_a.xyz benzene_b.xyz], 0, [ignore], [ignore])
AT_CLEANUP

AT_SETUP([Unselection - Molecules by formula])
AT_KEYWORDS([selection,molecule])
# some variables before
srcpath="Selection/Molecules/3"
srcfile=mix.xyz
m4_include(CheckCommand.sh)
# the tests
check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O -s water_missing.xyz"
mv water_missing.xyz water_missing_a.xyz
check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo -s mix.xyz"
check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo --redo -s water_missing.xyz"
mv water_missing.xyz water_missing_b.xyz
AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])

check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) -s ethanol_missing.xyz"
mv ethanol_missing.xyz ethanol_missing_a.xyz
check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo -s mix.xyz"
check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
mv ethanol_missing.xyz ethanol_missing_b.xyz
AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_missing_a.xyz ethanol_missing_b.xyz], 0, [ignore], [ignore])

check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 -s benzene_missing.xyz"
mv benzene_missing.xyz benzene_missing_a.xyz
check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo -s mix.xyz"
check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
mv benzene_missing.xyz benzene_missing_b.xyz
AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_missing_a.xyz benzene_missing_b.xyz], 0, [ignore], [ignore])
AT_CLEANUP