source: tests/regression/Analysis/testsuite-analysis-angular-dipole-correlation-discrete-angles.at@ 1d5afa5

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Last change on this file since 1d5afa5 was b25fa3, checked in by Frederik Heber <heber@…>, 14 years ago

Added Angular Dipole Correlation - Discrete angles test suite part.

  • Analysis/7: Due to different centers, one plane of water molecules looses a hydrogen, being rendered outside domain. Then, dipole is not practical anymore. Instead we use the option distance-to-boundary with "1." but have to give a new waterbox(-mirrored) and new histograms (as there are now only 216 molecules filled into domain).
  • Property mode set to 100644
File size: 1.8 KB
RevLine 
[cd7a87]1### 7. angular dipole correlation - discrete angles
2
3AT_SETUP([Analysis - Angular dipole correlation - same aligned])
4AT_KEYWORDS([analysis,correlation])
[b25fa3]5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/pre/water.xyz .], 0)
6AT_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])
7AT_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])
8AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/post/$file], 0, [ignore], [ignore])
[cd7a87]9AT_CLEANUP
10
11AT_SETUP([Analysis - Angular dipole correlation - same aligned but one])
12AT_KEYWORDS([analysis,correlation])
[b25fa3]13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/pre/water.xyz .], 0)
14AT_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])
15AT_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])
16AT_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])
17AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/7/post/$file], 0, [ignore], [ignore])
[cd7a87]18AT_CLEANUP
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