| 1 | AT_BANNER([MoleCuilder - Filling in molecules])
|
|---|
| 2 | # 1. filling box
|
|---|
| 3 | AT_SETUP([Filling - filling box around molecule's surface])
|
|---|
| 4 | AT_KEYWORDS([filling])
|
|---|
| 5 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
|
|---|
| 6 | AT_DATA([water.xyz], [[3
|
|---|
| 7 | # test configuration, created by molecuilder test suite
|
|---|
| 8 | O 0. 0. 0.
|
|---|
| 9 | H 0.758602 0. 0.504284
|
|---|
| 10 | H 0.758602 0. -0.504284
|
|---|
| 11 | ]])
|
|---|
| 12 | AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
|
|---|
| 13 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
|
|---|
| 14 | AT_CLEANUP
|
|---|
| 15 |
|
|---|
| 16 | # 2. suspend in water with certain density
|
|---|
| 17 | AT_SETUP([Filling - BROKEN: suspend in water])
|
|---|
| 18 | AT_KEYWORDS([filling])
|
|---|
| 19 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0)
|
|---|
| 20 | AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])
|
|---|
| 21 | #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore])
|
|---|
| 22 | AT_CLEANUP
|
|---|
| 23 |
|
|---|
| 24 | # 3. filling box
|
|---|
| 25 | AT_SETUP([Filling - filling void space in box])
|
|---|
| 26 | AT_KEYWORDS([filling])
|
|---|
| 27 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
|
|---|
| 28 | AT_DATA([water.xyz], [[3
|
|---|
| 29 | # test configuration, created by molecuilder test suite
|
|---|
| 30 | O 0. 0. 0.
|
|---|
| 31 | H 0.758602 0. 0.504284
|
|---|
| 32 | H 0.758602 0. -0.504284
|
|---|
| 33 | ]])
|
|---|
| 34 | AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz --fill-void water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
|
|---|
| 35 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
|
|---|
| 36 | AT_CLEANUP
|
|---|
| 37 |
|
|---|
| 38 | AT_SETUP([Filling - filling void space besides tenside micelle in box])
|
|---|
| 39 | AT_KEYWORDS([filling])
|
|---|
| 40 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/*.data .], 0)
|
|---|
| 41 | AT_CHECK([../../molecuilder -i tensid.data -e ${abs_top_srcdir}/src/ -B "30,0,30,0,0,30" --fill-void water.data --MaxDistance -1 --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
|
|---|
| 42 | AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
|
|---|
| 43 | AT_CLEANUP
|
|---|
