relax SVN archive

Merged revisions 9041-9043 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

........
r9042 | bugman | 2009-05-09 18:10:07 +0200 (Sat, 09 May 2009) | 5 lines

Bug fix for the test_opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149() system test.

This is solely for Python 2.6.
........
r9043 | bugman | 2009-05-09 18:22:35 +0200 (Sat, 09 May 2009) | 5 lines

Python 2.6 bug fix for the RelaxWarnings format() function.

The warn.formatwarning() function this replaces has a new keyword arg.
........

Python 2.6 bug fix for the RelaxWarnings format() function.

The warn.formatwarning() function this replaces has a new keyword arg.

Bug fix for the test_opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149() system test.

This is solely for Python 2.6.

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

........
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.
........
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.
........
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.
........
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.
........
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.
........
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!
........
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.
........
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.
........
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.
........
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.
........
r9038 | bugman | 2009-05-06 13:52:18 +0200 (Wed, 06 May 2009) | 3 lines

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

Added pseudoatom support to the parse_noe_restraints() function.
........
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.
........

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.