source: tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at@ 158c3d9

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Last change on this file since 158c3d9 was 97f9b9, checked in by Frederik Heber <heber@…>, 13 years ago

SetBoundaryConditionsAction requires vector<string> instead of string for parameter newconditions.

  • we also added new setters to Box and Box_BoundaryConditions to enable it.
  • TESTFIX: Boundary conditions now have to be supplied as e.g. Wrap Wrap Wrap and not "Wrap,Wrap,Wrap" on the command line.
  • stream operator for Box_BoundaryConditions now also splits by "," and by " ", enhanced unit test function inputTest() on this.
  • Property mode set to 100644
File size: 3.9 KB
RevLine 
[c52e08]1### Subgraph dissection with specific boundary conditions
2
3AT_SETUP([Graph - subgraph dissection with Wrap BC])
4AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
5
6file=water.xyz
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
8AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]9AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
[c52e08]10AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
11file=water-bounced.xyz
12AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
13AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]14AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
[c52e08]15AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
16file=water-wrapped.xyz
17AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
18AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]19AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
[c52e08]20AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
21
22AT_CLEANUP
23
24AT_SETUP([Graph - subgraph dissection with Bounce BC])
25AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
26
27file=water.xyz
28AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
29AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]30AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
[c52e08]31AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
32file=water-bounced.xyz
33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
34AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]35AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
[c52e08]36AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
37file=water-wrapped.xyz
38AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
39AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]40AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
[c52e08]41AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
42
43AT_CLEANUP
44
45AT_SETUP([Graph - subgraph dissection with Ignore BC])
46AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
47
48file=water.xyz
49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
50AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]51AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
[c52e08]52AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
53file=water-bounced.xyz
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
55AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]56AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
[c52e08]57AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
58file=water-wrapped.xyz
59AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
60AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]61AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
[c52e08]62AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
63
64AT_CLEANUP
65
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