source: tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at@ 2440ce

#
#    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/>.
#
### suspend in water with certain density

AT_SETUP([Filling - suspend in water fails with rho=1])
AT_KEYWORDS([filling suspend-in-water])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])

AT_CLEANUP

AT_SETUP([Filling - suspend in water fails with just one molecule])
AT_KEYWORDS([filling suspend-in-water])

file=single_molecule.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
AT_CHECK([grep "at least two molecules" stdout], 0, [ignore], [ignore])

AT_CLEANUP

# rho must be on same side of 1 as the present density
AT_SETUP([Filling - suspend in water fails with wrong rho])
AT_KEYWORDS([filling suspend-in-water])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density .5], 5, [stdout], [stderr])
AT_CHECK([grep "Desired and present molecular densities must both be either" stdout], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Filling - suspend in water])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([filling suspend-in-water])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2.], 5, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Filling - suspend in water with Undo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([filling suspend-in-water undo])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo], 0, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - suspend in water with Redo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([filling suspend-in-water redo])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo --redo], 0, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP