relax SVN archive

Merged revisions 26095 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26095 | tlinnet | 2014-09-30 10:41:07 +0200 (Tue, 30 Sep 2014) | 5 lines

Implemented counting of outliers for statistics.

This is to get a better feeling why some statistics are very much different between NI.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
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Added data checks and printouts to the structure.align user function.

The data checks are to prevent the user from attempting an alignment with differently named
molecules, as this will not work.

Implemented statistics for R2eff values.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

Print out of the number of all R2eff points, if they are different between analysis.

This can become an issue if a single intensity point has slipped into noise, due to low quality of spectrum reconstruction.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

Modified the lib.arg_check.is_str_or_inst() function to work with Python 3.

Instead of checking for cStringIO.OutputType, which does not exist in Python 3, the argument is
simply checked to see if it has a write() method.

Removal of another temporary debugging printout.

Removed a debugging printout fatal for Python3.

Modified the lib.arg_check.is_str_or_inst() to handle cStringIO objects.

This allows sys.stdout to be used as a file object in the relax test suite.

Loosened some checks in the Structure.test_align system test to allow it to pass.

Some self.assertEqual() checks for the atomic coordinates have been replaced by
self.assertAlmostEqual() to allow for small machine precision differences.

Fix for the new structure.align user function.

The translation and rotation of the structures at the end to the aligned positions was being
incorrectly performed.