AT_BANNER([MoleCuilder - simulation domain])
# 1. define box setting
AT_SETUP([Domain - defining simulation domain])
AT_KEYWORDS([domain])
AT_CHECK([../../molecuilder -i test.conf  -o pcp -B "10, 0, 10, 0, 0, 10"], 0, [stdout], [stderr])
AT_CHECK([fgrep "BoxLength" test.conf], 0, [stdout], [stderr])
AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/1/post/test.conf], 0, [stdout], [stderr])
AT_CLEANUP

# 2. center atoms in defined domain
AT_SETUP([Domain - setting and centering in domain])
AT_KEYWORDS([domain])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/pre/test.conf .], 0)
AT_CHECK([../../molecuilder -i test.conf  -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr])
AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/post/test.conf], 0, [stdout], [stderr])
AT_CLEANUP

# 3. center atoms with defined boundary
AT_SETUP([Domain - centering with defined boundary])
AT_KEYWORDS([domain])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/pre/test.conf .], 0)
AT_CHECK([../../molecuilder -i test.conf  -c "5, 10, 15"], 0, [stdout], [stderr])
AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/post/test.conf], 0, [stdout], [stderr])
AT_CLEANUP

# 4. center atoms and adjusting boundary
AT_SETUP([Domain - centering and setting domain])
AT_KEYWORDS([domain])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/pre/test.conf .], 0)
AT_CHECK([../../molecuilder -i test.conf  -O], 0, [stdout], [stderr])
AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/post/test.conf], 0, [stdout], [stderr])
AT_CLEANUP

# 5. scaling box
AT_SETUP([Domain - scaling box])
AT_KEYWORDS([domain])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/pre/test.conf .], 0)
AT_CHECK([../../molecuilder -i test.conf  --scale-box "0.5, 1., 0.9"], 0, [stdout], [stderr])
AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/post/test.conf], 0, [stdout], [stderr])
AT_CLEANUP

# 6. duplicating box
AT_SETUP([Domain - duplicating box])
AT_KEYWORDS([domain])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0)
AT_CHECK([../../molecuilder -i test.conf  -o xyz -d "1, 1, 1"], 0, [stdout], [stderr])
AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-x.conf], 0)
AT_CHECK([../../molecuilder -i test-x.conf  -o xyz -d "2, 1, 1"], 0, [stdout], [stderr])
AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-y.conf], 0)
AT_CHECK([../../molecuilder -i test-y.conf  -o xyz -d "1, 2, 1"], 0, [stdout], [stderr])
AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-z.conf], 0)
AT_CHECK([../../molecuilder -i test-z.conf  -o xyz -d "1, 1, 2"], 0, [stdout], [stderr])
AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
#AT_CHECK([/bin/false], 12, [ignore], [ignore])
AT_CLEANUP