source: tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at@ 0d97b4

#
#    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/>.
#
### filling with molecule

AT_SETUP([Filling - filling box around molecule's surface])
AT_KEYWORDS([filling fill-molecule])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_DATA([water.xyz], [[3
 # test configuration, created by molecuilder test suite
O       0.      0.      0.
H       0.758602 0.     0.504284 
H       0.758602 0.     -0.504284 
]])
AT_CHECK([../../molecuilder -i $file  -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - filling box around molecule's surface with Undo])
AT_KEYWORDS([filling fill-molecule undo])

file=empty.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_DATA([water.xyz], [[3
 # test configuration, created by molecuilder test suite
O       0.      0.      0.
H       0.758602 0.     0.504284 
H       0.758602 0.     -0.504284 
]])
AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/propane.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - filling box around molecule's surface with Redo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([filling fill-molecule redo])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_DATA([water.xyz], [[3
 # test configuration, created by molecuilder test suite
O       0.      0.      0.
H       0.758602 0.     0.504284 
H       0.758602 0.     -0.504284 
]])
AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP