| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### dipole angular correlation analysis
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| 19 |
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| 20 | AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, zero change])
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| 21 | AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
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| 22 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb .], 0)
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| 23 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-analysis-dipole-angular-correlation.py --session-type python], 0, [stdout], [stderr])
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| 24 | AT_CHECK([grep -v "Command.*DryRun" session-analysis-dipole-angular-correlation.py >session-analysis-dipole-angular-correlation_new.py], 0, [ignore], [ignore])
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| 25 | AT_CHECK([../../molecuilderguitest session-analysis-dipole-angular-correlation_new.py], 0, [stdout], [stderr])
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| 26 | i=0; while test $i -ne 36; do
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| 27 | step=`printf %04d $i`
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| 28 | AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
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| 29 | AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
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| 30 | let i=$i+1
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| 31 | done
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| 32 | AT_CLEANUP
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| 33 |
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| 34 | AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, true change])
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| 35 | AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
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| 36 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
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| 37 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-analysis-dipole-angular-correlation.py --session-type python], 0, [stdout], [stderr])
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| 38 | AT_CHECK([grep -v "Command.*DryRun" session-analysis-dipole-angular-correlation.py >session-analysis-dipole-angular-correlation_new.py], 0, [ignore], [ignore])
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| 39 | AT_CHECK([../../molecuilderguitest session-analysis-dipole-angular-correlation_new.py], 0, [stdout], [stderr])
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| 40 | i=0; while test $i -ne 36; do
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| 41 | step=`printf %04d $i`
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| 42 | AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
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| 43 | AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
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| 44 | let i=$i+1
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| 45 | done
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| 46 | AT_CLEANUP
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| 47 |
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| 48 | AT_SETUP([Analysis - dipole angular correlation on XYZs, zero change])
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| 49 | AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
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| 50 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz .], 0)
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| 51 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-analysis-dipole-angular-correlation.py --session-type python], 0, [stdout], [stderr])
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| 52 | AT_CHECK([grep -v "Command.*DryRun" session-analysis-dipole-angular-correlation.py >session-analysis-dipole-angular-correlation_new.py], 0, [ignore], [ignore])
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| 53 | AT_CHECK([../../molecuilderguitest session-analysis-dipole-angular-correlation_new.py], 0, [stdout], [stderr])
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| 54 | i=0; while test $i -ne 36; do
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| 55 | step=`printf %04d $i`
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| 56 | AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
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| 57 | AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
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| 58 | let i=$i+1
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| 59 | done
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| 60 | AT_CLEANUP
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| 61 |
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| 62 | AT_SETUP([Analysis - dipole angular correlation on XYZs, true change])
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| 63 | AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
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| 64 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
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| 65 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-analysis-dipole-angular-correlation.py --session-type python], 0, [stdout], [stderr])
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| 66 | AT_CHECK([grep -v "Command.*DryRun" session-analysis-dipole-angular-correlation.py >session-analysis-dipole-angular-correlation_new.py], 0, [ignore], [ignore])
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| 67 | AT_CHECK([../../molecuilderguitest session-analysis-dipole-angular-correlation_new.py], 0, [stdout], [stderr])
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| 68 | i=0; while test $i -ne 36; do
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| 69 | step=`printf %04d $i`
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| 70 | AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
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| 71 | AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
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| 72 | let i=$i+1
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| 73 | done
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| 74 | AT_CLEANUP
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| 75 |
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