source: tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at@ c4f43e

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Last change on this file since c4f43e was 80ca29, checked in by Frederik Heber <heber@…>, 14 years ago

Added regression test Filling/RegularGrid with and without a tesselated surface.
  • Property mode set to 100644
File size: 2.5 KB
Line 
1### fill regular grid
2
3AT_SETUP([Filling - Fill regular grid])
4AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
5
6file=solved_single_sles.data
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,5,11" --mesh-offset "0.5,0.5,0.5" --min-distance 3.1], 0, [stdout], [stderr])
10AT_CHECK([grep "222 out of 275 returned true from predicate" stdout], 0, [ignore], [ignore])
11AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
12
13AT_CLEANUP
14
15
16AT_SETUP([Filling - Fill regular grid with Undo])
17AT_KEYWORDS([filling fill-regular-grid undo])
18
19file=solved_single_sles.data
20AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
21AT_CHECK([chmod u+w $file], 0)
22AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,5,11" --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo], 0, [stdout], [stderr])
23AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/single_sles-undo.data], 0, [ignore], [ignore])
24
25AT_CLEANUP
26
27
28AT_SETUP([Filling - Fill regular grid with Redo])
29AT_KEYWORDS([filling fill-regular-grid redo])
30
31file=solved_single_sles.data
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
33AT_CHECK([chmod u+w $file], 0)
34AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size "5,5,11" --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --redo], 0, [stdout], [stderr])
35AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
36
37AT_CLEANUP
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