# # MoleCuilder - creates and alters molecular systems # Copyright (C) 2013 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 . # ### store a saturated fragment of a molecule AT_SETUP([Fragmentation - Store saturated fragment]) AT_KEYWORDS([fragmentation store-saturated-fragment]) AT_XFAIL_IF([/bin/false]) file=BondFragment0.xyz AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/StoreSaturatedFragment/pre/C6-0.Sheet.Aligned.xyz C6-0.Sheet.Aligned.xyz], 0) length="10.5" AT_CHECK([../../molecuilder --dry-run -i C6-0.Sheet.Aligned.xyz --add-empty-boundary .6,.6,5 --select-all-atoms --create-adjacency --create-shape --shape-type cube --stretch $length,$length,2 --translation 10,10,4 --shape-name testfragment --select-shape-by-name testfragment --clear-atom-selection --select-atoms-inside-volume --store-saturated-fragment BondFragment --DoSaturate 1 --output-types xyz --no-dry-run --store-session session-fragmentation-store-saturated-fragment.py --session-type python], 0, [ignore], [ignore]) AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-store-saturated-fragment.py >session-fragmentation-store-saturated-fragment_new.py], 0, [ignore], [ignore]) AT_CHECK([../../molecuilderguitest session-fragmentation-store-saturated-fragment_new.py], 0, [ignore], [ignore]) #AT_CHECK([diff -I '.*reated by.*' $file ${abs_top_srcdir}/tests/regression/Fragmentation/StoreSaturatedFragment/post/$file], 0, [ignore], [ignore]) AT_CLEANUP