#
#    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/>.
#
#
#    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/>.
#
### dipole correlation - empty

AT_SETUP([Analysis - dipole correlation - Empty domain])
AT_KEYWORDS([analysis correlation dipole-correlation])
AT_CHECK([../../molecuilder -i emptybox.xyz -o xyz --select-molecules-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file emptybox_values.dat --bin-output-file emptybox_histogram.dat], 0, [ignore], [ignore])
AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-Empty/post/emptybox_histogram.dat], 0, [ignore], [ignore])
AT_CLEANUP

AT_SETUP([Analysis - dipole correlation - Domain filled with hydrogen])
AT_KEYWORDS([analysis correlation dipole-correlation])
AT_CHECK([../../molecuilder -i hydrogen.xyz -o xyz --add-atom 1 --domain-position "0,0,0"], 0, [stdout], [stderr])
AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --fill-void hydrogen.xyz --distances "3.1,3.1,3.1" --DoRotate 0], 0, [stdout], [stderr])
AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --select-molecules-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file hydrogenbox_values.dat --bin-output-file hydrogenbox_histogram.dat], 0, [stdout], [stderr])
AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore])
AT_CLEANUP