#
#    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
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#    GNU General Public License for more details.
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#
### dipole correlation - discrete angles

AT_SETUP([Analysis - dipole correlation - same aligned])
AT_KEYWORDS([analysis correlation dipole-correlation])

AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -B "10, 0., 10, 0, 0, 10" -l water.xyz --select-molecule-by-order -1 --fill-regular-grid --mesh-size 3 3 3 --mesh-offset "0.,0.,0." --min-distance "1." --DoRotate 0], 0, [stdout], [stderr])
AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox_values.dat --bin-output-file waterbox_histogram.dat], 0, [stdout], [stderr])
AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Analysis - dipole correlation - same aligned but one])
AT_KEYWORDS([analysis correlation dipole-correlation])

AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -B "10, 0., 10, 0, 0, 10" -l water.xyz --select-molecule-by-order -1 --fill-regular-grid --mesh-size 3 3 3 --mesh-offset "0.5,0.5,0.5" --min-distance "1." --DoRotate 0], 0, [stdout], [stderr])
AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3  --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "5.,5.,5.5" --stretch "0.2,0.2,0.2" --select-shape-by-name "sphere1" --select-atoms-inside-volume --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr])
AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore])

AT_CLEANUP