#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
### Subgraph dissection with specific boundary conditions

AT_SETUP([Graph - subgraph dissection with Wrap BC])
AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])

file=water.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
file=water-bounced.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
file=water-wrapped.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Graph - subgraph dissection with Bounce BC])
AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])

file=water.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
file=water-bounced.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
file=water-wrapped.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Graph - subgraph dissection with Ignore BC])
AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])

file=water.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
file=water-bounced.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
file=water-wrapped.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])

AT_CLEANUP