### dipole angular correlation analysis

AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT])
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 --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])
AT_CHECK([file=water_histogram_X.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
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 --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])
AT_CHECK([file=water_histogram_Y.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
AT_CLEANUP

AT_SETUP([Analysis - dipole angular correlation on XYZs])
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 --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])
AT_CHECK([file=water_histogram_X.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
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 --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])
AT_CHECK([file=water_histogram_Y.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/$file], 0, [ignore], [ignore])
AT_CLEANUP