source: tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at@ 9f2071

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Last change on this file since 9f2071 was 9f2071, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

FIX: World::setTime() now correctly copies the current state to the next time step.
  • Property mode set to 100644
File size: 4.5 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### dipole angular correlation analysis
19
20AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, zero change])
21AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
22AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb .], 0)
23AT_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])
24i=0; while test $i -ne 36; do
25 step=`printf %04d $i`
26 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
27 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
28 let i=$i+1
29done
30AT_CLEANUP
31
32AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, true change])
33AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
34AT_XFAIL_IF([/bin/true])
35AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
36AT_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])
37i=0; while test $i -ne 36; do
38 step=`printf %04d $i`
39 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
40 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
41 let i=$i+1
42done
43AT_CLEANUP
44
45AT_SETUP([Analysis - dipole angular correlation on XYZs, zero change])
46AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
47AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz .], 0)
48AT_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])
49i=0; while test $i -ne 36; do
50 step=`printf %04d $i`
51 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
52 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
53 let i=$i+1
54done
55AT_CLEANUP
56
57AT_SETUP([Analysis - dipole angular correlation on XYZs, true change])
58AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
59AT_XFAIL_IF([/bin/true])
60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
61AT_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])
62i=0; while test $i -ne 36; do
63 step=`printf %04d $i`
64 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
65 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
66 let i=$i+1
67done
68AT_CLEANUP
69
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