source: tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at@ 27d0bc

#
#    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/>.
#
### pair correlation analysis

AT_SETUP([Analysis - pair correlation])
AT_KEYWORDS([analysis correlation pair-correlation])

AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/pre/test.conf .], 0)
AT_CHECK([../../molecuilder -i test.conf  -v 3 --set-boundary-conditions Wrap Wrap Wrap --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore])
AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
sum=0;
for num in `tail -n 41 bin_output.csv | awk -F" " {'print $4'}`; do 
        let sum=$sum+$num; 
done; 
# 31 oxygens on 62 hydrogens yields 1922 values
AT_CHECK([test $sum -eq 1922], 0, [ignore], [ignore])

AT_CLEANUP