# # 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 . # ### fragment the molecule and check the number of configs AT_SETUP([Fragmentation - Fragmentation]) AT_KEYWORDS([fragmentation fragment-molecule]) file=test.conf AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0) AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) AT_CHECK([../../molecuilder -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore]) #AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore]) #AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore]) #AT_CHECK([diff BondFragment2.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.conf], 0, [ignore], [ignore]) #AT_CHECK([diff BondFragment3.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.conf], 0, [ignore], [ignore]) #AT_CHECK([diff BondFragment4.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.conf], 0, [ignore], [ignore]) AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5 ], [ignore]) AT_CLEANUP AT_SETUP([Fragmentation - Fragmentation with cycles]) AT_KEYWORDS([fragmentation fragment-molecule cycle]) file=benzene.pdb AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/$file $file], 0) AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) AT_CHECK([../../molecuilder -i $file --update-molecules --select-all-atoms --fragment-molecule ./BondFragment --DoCyclesFull 1 --distance 2 --order 2 --output-types "xyz"], 0, [ignore], [ignore]) AT_CHECK([ls -l BondFragment??.xyz | wc -l], 0, [13 ], [ignore]) AT_CHECK([cat