source: tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at@ 712886

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Last change on this file since 712886 was c52e08, checked in by Frederik Heber <heber@…>, 14 years ago

Added new action SetBoundaryConditionsAction.
  • Property mode set to 100644
File size: 4.0 KB
Line 
1### Subgraph dissection with specific boundary conditions
2
3AT_SETUP([Graph - subgraph dissection with Wrap BC])
4AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
5AT_XFAIL_IF([/bin/true])
6
7file=water.xyz
8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
9AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
10AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
11AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
12file=water-bounced.xyz
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
14AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
15AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
16AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
17file=water-wrapped.xyz
18AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
19AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
20AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
21AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
22
23AT_CLEANUP
24
25AT_SETUP([Graph - subgraph dissection with Bounce BC])
26AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
27AT_XFAIL_IF([/bin/false])
28
29file=water.xyz
30AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
31AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
32AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
33AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
34file=water-bounced.xyz
35AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
36AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
37AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
38AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
39file=water-wrapped.xyz
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
41AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
42AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
43AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
44
45AT_CLEANUP
46
47AT_SETUP([Graph - subgraph dissection with Ignore BC])
48AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
49
50file=water.xyz
51AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
52AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
53AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
54AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
55file=water-bounced.xyz
56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
57AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
58AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
59AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
60file=water-wrapped.xyz
61AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
62AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
63AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
64AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
65
66AT_CLEANUP
67
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