source: tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at@ 378fc6b

#
#    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 box

AT_SETUP([Filling - filling void space in box])
AT_KEYWORDS([filling fill-void])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $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 -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - filling void space in box with Undo])
AT_KEYWORDS([filling fill-void undo])

file=empty.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $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 -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - filling void space in box with Redo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([filling fill-void redo])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $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 -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])

AT_CLEANUP