# # 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 . # # # 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 . # ### heptan AT_SETUP([Joining - heptan]) AT_KEYWORDS([fragmentation joining]) MOL=heptan NoFragments=22 MaxOrder=4 digits=2 # copy initial files AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/pre/* .], 0) AT_CHECK([chmod u+w BondFragment??], 0) # join fragments AT_CHECK([joiner ./ pcp], 0, [stdout], [stderr]) # check energy and forces in each fragment i=0; while [ $i -lt $NoFragments] ; do path=BondFragment`printf %0${digits}d $i` for file in energyfragment.all forcefragment.all; do AT_CHECK([diff $path/pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$path/pcp.$file], 0, [ignore], [ignore]) done let i=$i+1 done # check summed energy and forces for file in energyfragment.all forcefragment.all; do AT_CHECK([diff pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/pcp.$file], 0, [ignore], [ignore]) done # check energy and forces per order i=1 while [ $i -le $MaxOrder ]; do for file in energy.all forces.all; do filename=pcp.Order${i}.$file AT_CHECK([diff $filename ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$filename], 0, [ignore], [ignore]) done let i=$i+1 done AT_CLEANUP