| [dd6c07] | 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 | ### pair correlation analysis
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| 19 |
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| 20 | AT_SETUP([Analysis - pair correlation])
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| 21 | AT_KEYWORDS([analysis correlation pair-correlation])
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| 22 |
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| 23 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/pre/test.conf .], 0)
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| 24 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-analysis-pair-correlation.py --session-type python], 0, [stdout], [stderr])
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| 25 | AT_CHECK([grep -v "Command.*DryRun" session-analysis-pair-correlation.py >session-analysis-pair-correlation_new.py], 0, [ignore], [ignore])
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| 26 | AT_CHECK([../../molecuilderguitest session-analysis-pair-correlation_new.py], 0, [stdout], [stderr])
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| 27 | #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore])
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| 28 | AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
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| 29 | sum=0;
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| 30 | for num in `tail -n 41 bin_output.csv | awk -F" " {'print $4'}`; do
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| 31 | let sum=$sum+$num;
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| 32 | done;
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| 33 | # 31 oxygens on 62 hydrogens yields 1922 values
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| 34 | AT_CHECK([test $sum -eq 1922], 0, [ignore], [ignore])
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| 35 |
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| 36 | AT_CLEANUP
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| 37 |
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