| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### dipole correlation - empty
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| 19 |
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| 20 | AT_SETUP([Analysis - dipole correlation - Empty domain])
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| 21 | AT_KEYWORDS([analysis correlation dipole-correlation])
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| 22 | 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])
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| 23 | AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-Empty/post/emptybox_histogram.dat], 0, [ignore], [ignore])
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| 24 | AT_CLEANUP
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| 25 |
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| 26 | AT_SETUP([Analysis - dipole correlation - Domain filled with hydrogen])
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| 27 | AT_KEYWORDS([analysis correlation dipole-correlation])
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| 28 | AT_CHECK([../../molecuilder -i hydrogen.xyz -o xyz --add-atom 1 --domain-position "0,0,0"], 0, [stdout], [stderr])
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| 29 | AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --fill-void hydrogen.xyz --distances "3.1,3.1,3.1" --DoRotate 0], 0, [stdout], [stderr])
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| 30 | 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])
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| 31 | AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore])
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| 32 | AT_CLEANUP
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