source: tests/regression/Analysis/testsuite-analysis-pair-correlation.at@ febef3

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Last change on this file since febef3 was cd7a87, checked in by Frederik Heber <heber@…>, 14 years ago

Refactored Analysis regression tests, added angular dipole correlation - empty test.

  • structure is now same as for Selection tests.
  • Principal Axis System is now implemented (commented-out before).
  • new Angular Dipole Correlation - empty test group created.
  • templates for discrete angles and random distribution that are skipped for the moment.

TESTFIXES:

  • Analysis/6-7: lengths was dropped (default value of "0." is sufficient).
  • Property mode set to 100644
File size: 2.3 KB
Line 
1### 1. pair correlation analysis
2
3# 1. normal test
4AT_SETUP([Analysis - pair correlation])
5AT_KEYWORDS([analysis,correlation])
6AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/pre/test.conf .], 0)
7AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
8AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
9#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore])
10AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore])
11AT_CLEANUP
12
13# 2. range test
14AT_SETUP([Analysis - pair correlation range test])
15AT_KEYWORDS([analysis,correlation])
16AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/pre/test.conf .], 0)
17AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])
18#AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
19AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
20AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])
21#AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
22AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
23AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])
24#AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
25AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
26AT_CLEANUP
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