source: tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at@ 50e6b7

ForceAnnealing_goodresults ForceAnnealing_tocheck
Last change on this file since 50e6b7 was 0d97b4, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.
  • Property mode set to 100644
File size: 4.7 KB
RevLine 
[6253ed]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
[c52e08]18### Subgraph dissection with specific boundary conditions
19
20AT_SETUP([Graph - subgraph dissection with Wrap BC])
21AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
22
23file=water.xyz
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
25AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]26AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
[c52e08]27AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
28file=water-bounced.xyz
29AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
30AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]31AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
[c52e08]32AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
33file=water-wrapped.xyz
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
35AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]36AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
[c52e08]37AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
38
39AT_CLEANUP
40
41AT_SETUP([Graph - subgraph dissection with Bounce BC])
42AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
43
44file=water.xyz
45AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
46AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]47AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
[c52e08]48AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
49file=water-bounced.xyz
50AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
51AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]52AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
[c52e08]53AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
54file=water-wrapped.xyz
55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
56AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]57AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
[c52e08]58AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
59
60AT_CLEANUP
61
62AT_SETUP([Graph - subgraph dissection with Ignore BC])
63AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
64
65file=water.xyz
66AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
67AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]68AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
[c52e08]69AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
70file=water-bounced.xyz
71AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
72AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]73AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
[c52e08]74AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
75file=water-wrapped.xyz
76AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
77AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[97f9b9]78AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
[c52e08]79AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
80
81AT_CLEANUP
82
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