| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### Subgraph dissection with specific boundary conditions
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| 19 |
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| 20 | AT_SETUP([Graph - subgraph dissection with Wrap BC])
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| 21 | AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
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| 22 |
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| 23 | file=water.xyz
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 26 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
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| 27 | AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
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| 28 | file=water-bounced.xyz
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| 29 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 30 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 31 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
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| 32 | AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
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| 33 | file=water-wrapped.xyz
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| 34 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 35 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 36 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
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| 37 | AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
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| 38 |
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| 39 | AT_CLEANUP
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| 40 |
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| 41 | AT_SETUP([Graph - subgraph dissection with Bounce BC])
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| 42 | AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
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| 43 |
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| 44 | file=water.xyz
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| 45 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 46 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 47 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
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| 48 | AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
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| 49 | file=water-bounced.xyz
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| 50 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 51 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 52 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
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| 53 | AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
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| 54 | file=water-wrapped.xyz
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| 55 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 56 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 57 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
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| 58 | AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
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| 59 |
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| 60 | AT_CLEANUP
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| 61 |
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| 62 | AT_SETUP([Graph - subgraph dissection with Ignore BC])
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| 63 | AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
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| 64 |
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| 65 | file=water.xyz
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| 66 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 67 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 68 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
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| 69 | AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
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| 70 | file=water-bounced.xyz
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| 71 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 72 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 73 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
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| 74 | AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
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| 75 | file=water-wrapped.xyz
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| 76 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
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| 77 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 78 | AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
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| 79 | AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
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| 80 |
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| 81 | AT_CLEANUP
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| 82 |
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