source: tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at@ 80ca29

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Last change on this file since 80ca29 was 80ca29, checked in by Frederik Heber <heber@…>, 13 years ago

Added regression test Filling/RegularGrid with and without a tesselated surface.
  • Property mode set to 100644
File size: 3.5 KB
Line 
1### fill regular grid with surface
2
3AT_SETUP([Filling - Fill regular grid with surface and no atoms])
4AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
5
6file=solved_double_sles.data
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
8AT_CHECK([chmod u+w $file], 0)
9# check that specifying radius but selecting no atoms is wrong
10AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,21.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,7,11" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 5, [stdout], [stderr])
11
12AT_CLEANUP
13
14AT_SETUP([Filling - Fill regular grid with surface])
15AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
16
17file=solved_double_sles.data
18AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
19AT_CHECK([chmod u+w $file], 0)
20AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,21.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,7,11" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 0, [stdout], [stderr])
21AT_CHECK([grep "366 out of 385 returned true from predicate" stdout], 0, [ignore], [ignore])
22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
23
24AT_CLEANUP
25
26
27AT_SETUP([Filling - Fill regular grid with surface with Undo])
28AT_KEYWORDS([filling fill-regular-grid undo])
29
30file=solved_double_sles.data
31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
32AT_CHECK([chmod u+w $file], 0)
33AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,21.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,7,11" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo], 0, [stdout], [stderr])
34AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/double_sles-undo.data], 0, [ignore], [ignore])
35
36AT_CLEANUP
37
38
39AT_SETUP([Filling - Fill regular grid with surface with Redo])
40AT_KEYWORDS([filling fill-regular-grid redo])
41
42file=solved_double_sles.data
43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
44AT_CHECK([chmod u+w $file], 0)
45AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,21.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,7,11" --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --redo], 0, [stdout], [stderr])
46AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
47
48AT_CLEANUP
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