| 1 | ### filling box
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| 2 |
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| 3 | AT_SETUP([Filling - filling void space in box])
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| 4 | AT_KEYWORDS([filling])
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| 5 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/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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| 12 | AT_CHECK([../../molecuilder -i test.conf -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
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| 13 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
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| 14 | AT_CLEANUP
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| 15 |
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| 16 | AT_SETUP([Filling - filling void space in box with Undo])
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| 17 | AT_KEYWORDS([filling])
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| 18 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
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| 19 | AT_DATA([water.xyz], [[3
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| 20 | # test configuration, created by molecuilder test suite
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| 21 | O 0. 0. 0.
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| 22 | H 0.758602 0. 0.504284
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| 23 | H 0.758602 0. -0.504284
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| 24 | ]])
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| 25 | AT_CHECK([../../molecuilder -i empty.conf -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
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| 26 | AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
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| 27 | AT_CLEANUP
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| 28 |
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| 29 | AT_SETUP([Filling - filling void space besides tenside micelle in box])
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| 30 | AT_KEYWORDS([filling])
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| 31 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/*.data .], 0)
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| 32 | AT_CHECK([../../molecuilder -i tensid.data -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])
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| 33 | AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
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| 34 | AT_CLEANUP
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