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testsuite-analysis-dipole-angular-correlation.at@ cda81d

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Last change on this file since cda81d was cda81d, checked in by Frederik Heber <heber@…>, 14 years ago

DipoleAngularCorrelation is now calculated per time step not over all time steps combined.

DipoleAngularCorrelation() gets time step to calculate orientation for.
AnalysisDipoleAngularCorrelationAction::performCall() loops over all present time steps and calls DipoleAngularCorrelation() for each.

TESTFIX: Regression tests Analysis/DipoleAngularCorrelation are marked as XFAIL until new tests are installed.

Property mode set to 100644

File size: 2.6 KB

Line
1	### dipole angular correlation analysis
2
3	AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT])
4	AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
5	AT_XFAIL_IF([/bin/true])
6	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb .], 0)
7	AT_CHECK([../../molecuilder -v 4 -i watermulti_X.pdb -o pdb --select-molecules-by-formula H2O --select-molecules-atoms --dipole-angular-correlation --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values_X.dat --bin-output-file water_histogram_X.dat], 0, [stdout], [stderr])
8	AT_CHECK([file=water_histogram_X.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
9	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
10	AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.pdb -o pdb --select-molecules-by-formula H2O --select-molecules-atoms --dipole-angular-correlation --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values_Y.dat --bin-output-file water_histogram_Y.dat], 0, [stdout], [stderr])
11	AT_CHECK([file=water_histogram_Y.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
12	AT_CLEANUP
13
14	AT_SETUP([Analysis - dipole angular correlation on XYZs])
15	AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
16	AT_XFAIL_IF([/bin/true])
17	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz .], 0)
18	AT_CHECK([../../molecuilder -v 4 -i watermulti_X.xyz -o xyz -I --select-molecules-by-formula H2O --select-molecules-atoms --dipole-angular-correlation --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values_X.dat --bin-output-file water_histogram_X.dat], 0, [stdout], [stderr])
19	AT_CHECK([file=water_histogram_X.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
20	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
21	AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.xyz -o xyz -I --select-molecules-by-formula H2O --select-molecules-atoms --dipole-angular-correlation --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values_Y.dat --bin-output-file water_histogram_Y.dat], 0, [stdout], [stderr])
22	AT_CHECK([file=water_histogram_Y.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
23	AT_CLEANUP
24

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