| [8c574b] | 1 | AT_BANNER([MoleCuilder - Filling in molecules])
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| 2 | # 1. filling box
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| [eee966] | 3 | AT_SETUP([Filling - filling box around molecule's surface])
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| [8c574b] | 4 | AT_KEYWORDS([filling])
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| 5 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
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| 6 | AT_DATA([water.xyz], [[3
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| 7 | # test configuration, created by molecuilder test suite
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| 8 | O 0. 0. 0.
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| 9 | H 0.758602 0. 0.504284
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| 10 | H 0.758602 0. -0.504284
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| 11 | ]])
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| [192f6e] | 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])
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| [8c574b] | 13 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
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| 14 | AT_CLEANUP
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| 15 |
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| 16 | # 2. suspend in water with certain density
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| 17 | AT_SETUP([Filling - BROKEN: suspend in water])
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| 18 | AT_KEYWORDS([filling])
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| 19 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0)
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| [8d4aa1] | 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])
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| [8c574b] | 21 | #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore])
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| 22 | AT_CLEANUP
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| 23 |
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| [eee966] | 24 | # 3. filling box
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| 25 | AT_SETUP([Filling - filling void space in box])
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| 26 | AT_KEYWORDS([filling])
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| 27 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
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| 28 | AT_DATA([water.xyz], [[3
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| 29 | # test configuration, created by molecuilder test suite
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| 30 | O 0. 0. 0.
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| 31 | H 0.758602 0. 0.504284
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| 32 | H 0.758602 0. -0.504284
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| 33 | ]])
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| [ef3640e] | 34 | AT_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])
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| [eee966] | 35 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
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| 36 | AT_CLEANUP
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| 37 |
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| 38 | AT_SETUP([Filling - filling void space besides tenside micelle in box])
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| 39 | AT_KEYWORDS([filling])
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| 40 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/*.data .], 0)
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| [ef3640e] | 41 | AT_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])
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| [eee966] | 42 | AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
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| 43 | AT_CLEANUP
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