source: tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at

#
#    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 to surface

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

AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/SurfaceCorrelation/pre/test.conf .], 0)
AT_CHECK([../../molecuilder -i test.conf  -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms --unselect-all-molecules --select-all-molecules --unselect-molecules-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20], 0, [stdout], [stderr])
AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore])
#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/SurfaceCorrelation/post/output.csv], 0, [ignore], [ignore])
AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/SurfaceCorrelation/post/bin_output.csv], 0, [ignore], [ignore])

AT_CLEANUP