### filling box

AT_SETUP([Filling - filling void space in box])
AT_KEYWORDS([filling])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
AT_DATA([water.xyz], [[3
 # test configuration, created by molecuilder test suite
O       0.      0.      0.
H       0.758602 0.     0.504284 
H       0.758602 0.     -0.504284 
]])
AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - filling void space in box with Undo])
AT_KEYWORDS([filling])

file=empty.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
AT_DATA([water.xyz], [[3
 # test configuration, created by molecuilder test suite
O       0.      0.      0.
H       0.758602 0.     0.504284 
H       0.758602 0.     -0.504284 
]])
AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - filling void space in box with Redo])
AT_KEYWORDS([filling])
AT_XFAIL_IF([/bin/true])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
AT_DATA([water.xyz], [[3
 # test configuration, created by molecuilder test suite
O       0.      0.      0.
H       0.758602 0.     0.504284 
H       0.758602 0.     -0.504284 
]])
AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - filling void space besides tenside micelle in box])
AT_KEYWORDS([filling])

file=tensid.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])

AT_CLEANUP