### create Micelle

AT_SETUP([Molecules - Create micelle])
AT_KEYWORDS([molecules create-micelle])

file=tensid.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50.], 0, [stdout], [stderr])
AT_CHECK([grep "Shifting 194 copy of tenside molecule" stdout], 0, [ignore], [ignore])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/post/tensid.data], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Molecules - Create micelle with Undo])
AT_KEYWORDS([molecules create-micelle undo])

file=tensid.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50. --undo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/$file], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Molecules - Create micelle with Redo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([molecules create-micelle redo])

file=tensid.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50. --undo --redo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/post/tensid.data], 0, [ignore], [ignore])

AT_CLEANUP