source: tests/regression/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at@ 2fe4a5

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#    Copyright (C) 2013 Frederik Heber
#
#    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/>.
#
### create adjacency

AT_SETUP([Graph - create adjacency])
AT_KEYWORDS([graph create-adjacency])

file=ethane.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency], 0, [stdout], [stderr])
AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
AT_CHECK([fgrep "8" stdout], 0, [stdout], [ignore])

file=ethane-half.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency], 0, [stdout], [stderr])
AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
AT_CHECK([fgrep "1" stdout], 0, [stdout], [ignore])

AT_CLEANUP


AT_SETUP([Graph - create adjacency with Undo])
AT_KEYWORDS([graph create-adjacency undo])

file=ethane.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency --undo], 0, [stdout], [stderr])
AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "CONECT" ethane.pdb], 1, [ignore], [ignore])

file=ethane-half.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency --undo], 0, [stdout], [stderr])
AT_CHECK([fgrep "CONECT" ethane.pdb], 1, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Graph - create adjacency with Redo])
AT_KEYWORDS([graph create-adjacency redo])

file=ethane.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency --undo --redo], 0, [stdout], [stderr])
AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
AT_CHECK([fgrep "8" stdout], 0, [stdout], [ignore])

file=ethane-half.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency --undo --redo], 0, [stdout], [stderr])
AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
AT_CHECK([fgrep "1" stdout], 0, [stdout], [ignore])

AT_CLEANUP