source: tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at@ 5ac92e

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Last change on this file since 5ac92e was b49c5d, checked in by Frederik Heber <heber@…>, 14 years ago

Regression test Analysis/PairCorrelation sets BC explicitly to Wrap.

  • also added check whether the bins have the right number of values.
  • Note: we checked that old PairCorrelation test was based on periodic BCs as well: H8 - O73 are 9.963629 apart, under Ignore BCs correct would be 10.07144. This is due to a wrap around on the z axis, 5.292 to 15.346.
  • Property mode set to 100644
File size: 2.1 KB
Line 
1### pair correlation analysis - range test
2
3AT_SETUP([Analysis - pair correlation range test])
4AT_KEYWORDS([analysis correlation pair-correlation])
5
6AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
7AT_CHECK([../../molecuilder -i test.conf -v 3 --set-boundary-conditions "Wrap,Wrap,Wrap" --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])
8#AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-5.csv], 0, [ignore], [ignore])
9AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv], 0, [ignore], [ignore])
10
11AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
12AT_CHECK([../../molecuilder -i test.conf -v 3 --set-boundary-conditions "Wrap,Wrap,Wrap" --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])
13#AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-10.csv], 0, [ignore], [ignore])
14AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv], 0, [ignore], [ignore])
15
16AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
17AT_CHECK([../../molecuilder -i test.conf -v 3 --set-boundary-conditions "Wrap,Wrap,Wrap" --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])
18#AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-20.csv], 0, [ignore], [ignore])
19AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv], 0, [ignore], [ignore])
20
21AT_CLEANUP
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