[4a4f3d] | 1 | ### fill regular grid
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| 2 |
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| 3 | AT_SETUP([Molecules - Fill regular grid])
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| 4 | AT_KEYWORDS([molecules filling fill-regular-grid add-empty-boundary])
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| 5 |
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| 6 | file=tensid.data
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| 7 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.data $file], 0)
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| 8 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.potentials .], 0)
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| 9 | AT_CHECK([chmod u+w $file], 0)
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| 10 | AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --add-empty-boundary "10,10,10" --load water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "33,33,33" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance 3.1], 0, [stdout], [stderr])
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| 11 | AT_CHECK([grep "194 out of 194 returned true from predicate" stdout], 0, [ignore], [ignore])
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| 12 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/tensid.data], 0, [ignore], [ignore])
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| 13 |
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| 14 | AT_CLEANUP
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| 15 |
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| 16 |
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| 17 | AT_SETUP([Molecules - Fill regular grid with Undo])
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| 18 | AT_KEYWORDS([molecules filling fill-regular-grid undo])
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| 19 |
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| 20 | file=tensid.data
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| 21 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.data $file], 0)
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| 22 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.potentials .], 0)
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| 23 | AT_CHECK([chmod u+w $file], 0)
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| 24 | AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --add-empty-boundary "10,10,10" --load water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "33,33,33" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance 3.1 --undo], 0, [stdout], [stderr])
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| 25 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/$file], 0, [ignore], [ignore])
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| 26 |
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| 27 | AT_CLEANUP
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| 28 |
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| 29 |
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| 30 | AT_SETUP([Molecules - Fill regular grid with Redo])
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| 31 | AT_KEYWORDS([molecules filling fill-regular-grid redo])
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| 32 |
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| 33 | file=tensid.data
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| 34 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.data $file], 0)
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| 35 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/tensid.potentials .], 0)
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| 36 | AT_CHECK([chmod u+w $file], 0)
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| 37 | AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --add-empty-boundary "10,10,10" --load water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "33,33,33" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance 3.1 --undo --redo], 0, [stdout], [stderr])
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| 38 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/tensid.data], 0, [ignore], [ignore])
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| 39 |
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| 40 | AT_CLEANUP
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