source: tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at@ 94d5ac6

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Last change on this file since 94d5ac6 was c3a70d, checked in by Frederik Heber <heber@…>, 13 years ago

Added time-step-zero option to dipole-angular-correlation.

  • this allows setting t_0 at some later time step than the very first one (and thus from an equilibrated moment in time and not the initial one).
  • although there is default value, regression tests use time-step-zero with 0.
  • Property mode set to 100644
File size: 3.7 KB
Line 
1### dipole angular correlation analysis
2
3AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, zero change])
4AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb .], 0)
6AT_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])
7i=0; while test $i -ne 36; do
8 step=`printf %04d $i`
9 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
10 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
11 let i=$i+1
12done
13AT_CLEANUP
14
15AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, true change])
16AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
17AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
18AT_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])
19i=0; while test $i -ne 36; do
20 step=`printf %04d $i`
21 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
22 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
23 let i=$i+1
24done
25AT_CLEANUP
26
27AT_SETUP([Analysis - dipole angular correlation on XYZs, zero change])
28AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
29AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz .], 0)
30AT_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])
31i=0; while test $i -ne 36; do
32 step=`printf %04d $i`
33 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
34 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
35 let i=$i+1
36done
37AT_CLEANUP
38
39AT_SETUP([Analysis - dipole angular correlation on XYZs, true change])
40AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
41AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
42AT_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])
43i=0; while test $i -ne 36; do
44 step=`printf %04d $i`
45 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
46 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
47 let i=$i+1
48done
49AT_CLEANUP
50
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