[cd7a87] | 1 | ### 7. angular dipole correlation - discrete angles
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| 2 |
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| 3 | AT_SETUP([Analysis - Angular dipole correlation - same aligned])
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| 4 | AT_KEYWORDS([analysis,correlation])
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[b25fa3] | 5 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/pre/water.xyz .], 0)
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| 6 | AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
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| 7 | 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])
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| 8 | AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/post/$file], 0, [ignore], [ignore])
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[cd7a87] | 9 | AT_CLEANUP
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| 10 |
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| 11 | AT_SETUP([Analysis - Angular dipole correlation - same aligned but one])
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| 12 | AT_KEYWORDS([analysis,correlation])
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[b25fa3] | 13 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/pre/water.xyz .], 0)
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| 14 | AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
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| 15 | AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3 --select-atoms-inside-sphere 0.2 --position "5.63,5.71,5.71" --select-atoms-molecules --rotate-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
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| 16 | 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])
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| 17 | AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/post/$file], 0, [ignore], [ignore])
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[cd7a87] | 18 | AT_CLEANUP
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