source: tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at@ 3b1798

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#    MoleCuilder - creates and alters molecular systems
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### dipole angular correlation analysis

AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, zero change])
AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb .], 0)
AT_CHECK([../../molecuilder -v 4 -i watermulti_X.pdb -o pdb --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
i=0; while test $i -ne 36; do 
        step=`printf %04d $i`
        AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP

AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, true change])
AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.pdb -o pdb --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
i=0; while test $i -ne 36; do 
        step=`printf %04d $i`
        AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP

AT_SETUP([Analysis - dipole angular correlation on XYZs, zero change])
AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz .], 0)
AT_CHECK([../../molecuilder -v 4 -i watermulti_X.xyz -o xyz -I --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
i=0; while test $i -ne 36; do 
        step=`printf %04d $i`
        AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP

AT_SETUP([Analysis - dipole angular correlation on XYZs, true change])
AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.xyz -o xyz -I --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
i=0; while test $i -ne 36; do 
        step=`printf %04d $i`
        AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP