relax SVN archive

svn+ssh://bugman@.../svn/relax/branches/frame_order_cleanup

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r23326 | bugman | 2014-05-22 12:13:26 +0200 (Thu, 22 May 2014) | 4 lines

Parameter update for the 2nd rotor CaM frame order test model optimisation script.

The Euler angles for the rotation about the motional pivot have been replaced by the translation
vector and Euler angle CoM rotation parameters.
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r23347 | bugman | 2014-05-22 18:26:47 +0200 (Thu, 22 May 2014) | 4 lines

Large increase in precision for the 2nd CaM frame order free rotor model test data set.

The higher precision is because the number structures in the distribution is now 20 million rather
than 999,999 and the numpy.float128 data averaging has been used.
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r23354 | bugman | 2014-05-22 18:37:42 +0200 (Thu, 22 May 2014) | 4 lines

Updated the CaM frame order test model superimposition script.

The Ca2+ atoms are now deleted from the structures before superimposition so that the centroid
matches that used in the frame order analysis.
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r23355 | bugman | 2014-05-22 18:46:51 +0200 (Thu, 22 May 2014) | 5 lines

The average domain rotation centroid is printed out when setting up the frame order target functions.

This is to help the user understand what is happening in the analysis.
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r23387 | bugman | 2014-05-23 16:55:52 +0200 (Fri, 23 May 2014) | 6 lines

Faster clearing of numpy arrays in the lib.frame_order modules.

The x[:] = 0.0 notation is now used to set all elements to zero, rather than nested looping over all
dimensions. This however has a negligible effect on the test suite timings.
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r23388 | bugman | 2014-05-23 17:38:34 +0200 (Fri, 23 May 2014) | 4 lines

Large increase in precision for the CaM frame order pseudo-ellipse model test data set.

The higher precision is because the number structures in the distribution is now 20 million rather
than 1 million and the numpy.float128 data averaging has been used.
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r23391 | bugman | 2014-05-23 20:09:10 +0200 (Fri, 23 May 2014) | 3 lines

Missing import from the trunk merge.
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