relax SVN archive

Merged revisions 9027-9040 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

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r9028 | bugman | 2009-04-28 18:06:17 +0200 (Tue, 28 Apr 2009) | 3 lines

Fix for the __assemble_scaling_matrix() method for the 'fixed' N-state model.
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r9029 | bugman | 2009-04-28 19:34:45 +0200 (Tue, 28 Apr 2009) | 5 lines

Fix for the 'fixed' N-state model.

When constraints are automatically turned off for this, the minimisation algorithm should as change.
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r9030 | bugman | 2009-04-28 19:45:17 +0200 (Tue, 28 Apr 2009) | 6 lines

Fixed a bug introduced at r9029.

The removal of the 'Method of Multipliers' algorithm with automatic constraint removal didn't take
the grid search into account.
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r9031 | bugman | 2009-04-29 10:41:43 +0200 (Wed, 29 Apr 2009) | 6 lines

Fixed a bug introduced at r9023.

The spin position was being assumed to be a list of numpy arrays, but in some cases it was simply a
numpy array.
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r9032 | bugman | 2009-04-29 10:57:31 +0200 (Wed, 29 Apr 2009) | 3 lines

The lanthanide atoms are now loaded into the relax data store for the lactose N-state model test.
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r9033 | bugman | 2009-04-29 11:01:49 +0200 (Wed, 29 Apr 2009) | 5 lines

Some more fixes for the centre() function.

This should now be fully debugged!
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r9034 | bugman | 2009-04-29 11:10:20 +0200 (Wed, 29 Apr 2009) | 3 lines

Added the ave_pos flag to the pcs.centre() user function.
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r9035 | bugman | 2009-04-29 11:23:36 +0200 (Wed, 29 Apr 2009) | 3 lines

Added support for multiple paramagnetic centre extraction to the centre() function.
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r9036 | bugman | 2009-05-06 10:50:56 +0200 (Wed, 06 May 2009) | 3 lines

Added an Xplor NOE restraint file fragment with a methyl group.
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r9037 | bugman | 2009-05-06 10:55:04 +0200 (Wed, 06 May 2009) | 3 lines

Added a system test for the reading of the Xplor pseudoatom data.
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r9038 | bugman | 2009-05-06 13:52:18 +0200 (Wed, 06 May 2009) | 3 lines

Fixes for the NOE restraint system tests.
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r9039 | bugman | 2009-05-06 16:50:13 +0200 (Wed, 06 May 2009) | 3 lines

Added pseudoatom support to the parse_noe_restraints() function.
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r9040 | bugman | 2009-05-06 17:03:00 +0200 (Wed, 06 May 2009) | 6 lines

Rewrote how the Xplor NOE restraints are read.

Two new functions, first_parse() and second_parse() have been written to first extract all assign
statements and then handle pseudoatoms.
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Rewrote how the Xplor NOE restraints are read.

Two new functions, first_parse() and second_parse() have been written to first extract all assign
statements and then handle pseudoatoms.

Added pseudoatom support to the parse_noe_restraints() function.

Fixes for the NOE restraint system tests.

Added a system test for the reading of the Xplor pseudoatom data.

Added an Xplor NOE restraint file fragment with a methyl group.

Added support for multiple paramagnetic centre extraction to the centre() function.

Added the ave_pos flag to the pcs.centre() user function.

Some more fixes for the centre() function.

This should now be fully debugged!

The lanthanide atoms are now loaded into the relax data store for the lactose N-state model test.