source: tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at@ 30cd0d

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Last change on this file since 30cd0d was 2382d7, checked in by Frederik Heber <heber@…>, 13 years ago

FillRegularGrid now uses std::vector<unsigned int> instead of Vector.

  • with the new validators it possible to constrain number of entries to 3 easily.
  • added unimplemented StreamOperator for vectopr<unsigned int>.
  • TESTFIX: option mesh-size needs its arguments now as 5 5 11, not "5,5,11", hence changed regression tests in Filling/RegularGrid.
  • Property mode set to 100644
File size: 3.5 KB
RevLine 
[80ca29]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
[2382d7]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])
[80ca29]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)
[2382d7]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])
[80ca29]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)
[2382d7]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])
[80ca29]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)
[2382d7]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])
[80ca29]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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