#
#    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/>.
#
### calculate fragment energies with mpqc

AT_SETUP([Fragmentation Automation - Fragmentation fails correctly])
AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder --dry-run 	-i $file 	--subgraph-dissection 	--verbose 1 	--select-molecule-by-id 0 	--select-molecules-atoms 	--fragment-molecule BondFragment 	--distance 1.55 	--order 2 	--fragment-automation 	--fragment-executable /bin/false --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr])

AT_CLEANUP

AT_SETUP([Fragmentation Automation - Fragmentation fails, more Actions still in queue])
AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder --dry-run 	-i $file 	--subgraph-dissection 	--verbose 1 	--select-molecule-by-id 0 	--select-molecules-atoms 	--fragment-molecule BondFragment 	--distance 1.55 	--order 2 	--fragment-automation 	--fragment-executable /bin/false 	--analyse-fragment-results 	--fragment-prefix $FILENAME 	--fragment-resultfile ${FILENAME}_results.dat --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr])

AT_CLEANUP