source: tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at@ 72e4c95

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Last change on this file since 72e4c95 was 72e4c95, checked in by Frederik Heber <heber@…>, 13 years ago

tempcommit: regression tests Filling/SphericalSurface Undo/Redo were still marked XFAIL. Merge with ...
  • Property mode set to 100644
File size: 2.7 KB
Line 
1### create Micelle by filling spherical surface
2
3AT_SETUP([Molecules - Fill spherical surface])
4AT_KEYWORDS([molecules filling fill-spherical-surface rotate-to-principal-axis-system])
5
6file=tensid.data
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.data $file], 0)
8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0)
9AT_CHECK([chmod u+w $file], 0)
10AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --fill-spherical-surface --center "0,0,0" --radius 20. --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1"], 0, [stdout], [stderr])
11AT_CHECK([grep "194 out of 194 returned true from predicate" stdout], 0, [ignore], [ignore])
12AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/tensid.data], 0, [ignore], [ignore])
13
14AT_CLEANUP
15
16
17AT_SETUP([Molecules - Fill spherical surface with Undo])
18AT_KEYWORDS([molecules filling fill-spherical-surface rotate-to-principal-axis-system undo])
19
20file=tensid-undo.data
21AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.data $file], 0)
22AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0)
23AT_CHECK([chmod u+w $file], 0)
24AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --fill-spherical-surface --center "0,0,0" --radius 20. --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo], 0, [stdout], [stderr])
25AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/$file], 0, [ignore], [ignore])
26
27AT_CLEANUP
28
29
30AT_SETUP([Molecules - Fill spherical surface with Redo])
31AT_KEYWORDS([molecules filling fill-spherical-surface rotate-to-principal-axis-system redo])
32
33file=tensid.data
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.data $file], 0)
35AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0)
36AT_CHECK([chmod u+w $file], 0)
37AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --fill-spherical-surface --center "0,0,0" --radius 20. --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
38AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/tensid.data], 0, [ignore], [ignore])
39
40AT_CLEANUP
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