relax SVN archive

svn+ssh://bugman@.../svn/relax/trunk

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r27782 | bugman | 2015-03-05 11:02:08 +0100 (Thu, 05 Mar 2015) | 9 lines

Huge speed up for loading results and state files with Monte Carlo simulation alignment tensors.

The reading of the alignment tensor component of XML formatted results and state files has been
modified. Previously the data_store.align_tensor.AlignTensorData._update_object() method for
updating the alignment tensor object (for values, errors, simulations) was being called once for
each Monte Carlo simulation. Now is it called only once for all simulations. In one test, the
reading of the save file with 500 simulations dropped from 253.7 to 10.0 seconds.
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r27783 | bugman | 2015-03-05 14:49:00 +0100 (Thu, 05 Mar 2015) | 6 lines

Added an extra check for the assembly of RDC data.

This is in the pipe_control.rdc.return_rdc_data() function and the check is for any unit vectors set
to None, which is a fatal condition.
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r27784 | bugman | 2015-03-05 15:05:28 +0100 (Thu, 05 Mar 2015) | 3 lines

Improved the RelaxError message from the RDC assembly function when unit vectors are None.
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r27785 | bugman | 2015-03-05 15:17:51 +0100 (Thu, 05 Mar 2015) | 6 lines

Added a new warning to the interatom.unit_vectors user function if data is missing.

This is to aid in detecting problems earlier before unit vectors of None are encountered by other
parts of relax.
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r27786 | bugman | 2015-03-09 11:48:12 +0100 (Mon, 09 Mar 2015) | 6 lines

Improvements for the rdc.weight and pcs.weight user functions.

The spin_id argument can now be set to None to allow all spins or interatomic data containers to be
set.
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r27787 | bugman | 2015-03-09 16:53:08 +0100 (Mon, 09 Mar 2015) | 6 lines

Modified the rdc.corr_plot user function to skip deselected interatomic data containers.

This would normally happen as no back-calculated data is normally present. However, if data has
been copied from elsewhere, this may not always be the case.
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