source: tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at@ 554809

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Last change on this file since 554809 was 826e8c, checked in by Frederik Heber <heber@…>, 14 years ago

Introduced new LinkedCell into BondGraph.

  • new convenience functions BondGraph::getDomain(), ::getLinkedCell(), ::getTime() to have World dependency not in header file (circular include).
  • new function BondGraph::getMaxPossibleBondDistance() where one element is given.
  • dropped BondGraph::CreateAdjacency(LC_deprecated) as functionality is better placed directly into templated version directly.
  • rewrote templated BondGraph::CreateAdjacency that now makes use of LinkedCell_View::getAllNeighbours().
  • FIX: BondGraph::CreateAdjacency() created bonds for atom's fathers, not for atoms.
  • TESTFIX: New LinkedCell construct in BondGraph::CreateAdjacency changes order of ids in adjacency file:
    • ids are now in order (unlike to before), hence we simply use the new file in the regression test.
    • this is actually a fault of the test, not of the code as order of ids is not guaranteed in the file anyway.
  • TESTFIX: Removed XFAILs from regression test Graph/SubgraphDissection- BoundaryCondition.
  • TESTFIX: CountBondsUnitTest use two molecules that are on top of each other: This causes mess with changed LinkedCell BondGraph recognition, and we even actually need just one molecule for the testing.
  • Property mode set to 100644
File size: 4.0 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])
9AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
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])
14AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
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])
19AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
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])
30AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
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])
35AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
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])
40AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
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])
51AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
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])
56AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
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])
61AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
62AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
63
64AT_CLEANUP
65
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