source: tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at@ 6253ed

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
### dipole angular correlation analysis

AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT and periodic BC, zero change])
AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation periodic])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/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 ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_X.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_X.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP

AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT and periodic BC, true change])
AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation periodic])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/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 ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP

AT_SETUP([Analysis - dipole angular correlation on XYZs and periodic BC, zero change])
AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation periodic])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/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 ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_X.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_X.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP

AT_SETUP([Analysis - dipole angular correlation on XYZs and periodic BC, true change])
AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/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 ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
        AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
        let i=$i+1
done
AT_CLEANUP