source: tests/regression/testsuite-filling.at@ 0e2031

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Last change on this file since 0e2031 was ef3640e, checked in by Frederik Heber <heber@…>, 15 years ago

TESTFIX: Filling/3 does not need MaxDistance as parameter.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1AT_BANNER([MoleCuilder - Filling in molecules])
2# 1. filling box
3AT_SETUP([Filling - filling box around molecule's surface])
4AT_KEYWORDS([filling])
5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
6AT_DATA([water.xyz], [[3
7 # test configuration, created by molecuilder test suite
8O 0. 0. 0.
9H 0.758602 0. 0.504284
10H 0.758602 0. -0.504284
11]])
12AT_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])
13AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
14AT_CLEANUP
15
16# 2. suspend in water with certain density
17AT_SETUP([Filling - BROKEN: suspend in water])
18AT_KEYWORDS([filling])
19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0)
20AT_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])
22AT_CLEANUP
23
24# 3. filling box
25AT_SETUP([Filling - filling void space in box])
26AT_KEYWORDS([filling])
27AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
28AT_DATA([water.xyz], [[3
29 # test configuration, created by molecuilder test suite
30O 0. 0. 0.
31H 0.758602 0. 0.504284
32H 0.758602 0. -0.504284
33]])
34AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
35AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
36AT_CLEANUP
37
38AT_SETUP([Filling - filling void space besides tenside micelle in box])
39AT_KEYWORDS([filling])
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/*.data .], 0)
41AT_CHECK([../../molecuilder -i tensid.data -e ${abs_top_srcdir}/src/ -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
42AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
43AT_CLEANUP
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