relax SVN archive

Fix for bug 13032: Bug in structure.create diff tensor pdb

The Dz unit in dependency_generator() were erroneous, inputing 'alpha' and 'beta' instead of 'beta' and 'gamma'.

This had the effect of creating a weird shaped ellipsoid diffusion tensor representation when 'alpha' and 'beta' were set to unequal values.

This is now fixed, yielding properly shaped diffusion tensor representations for any angles 'alpha', beta' and 'gamma'.

Merged revisions 8925-8927,8929,8932,8935,8963,8971-8972,8974,8976-8977 via svnmerge from
svn+ssh://semor@.../svn/relax/1.3

........
r8925 | bugman | 2009-03-06 13:21:27 -0500 (Fri, 06 Mar 2009) | 5 lines

The read() function has been split into to for code recycling in the bmrb branch.

The new pack_data() function has been spun off to fill the data pipe and spin containers.
........
r8926 | bugman | 2009-03-06 13:25:21 -0500 (Fri, 06 Mar 2009) | 5 lines

Bug fix for the read() function.

The construction of the data for sending to pack_data() was failing.
........
r8927 | bugman | 2009-03-06 13:25:49 -0500 (Fri, 06 Mar 2009) | 3 lines

Spacing fix.
........
r8929 | bugman | 2009-03-08 17:36:03 -0400 (Sun, 08 Mar 2009) | 3 lines

None args are now allowed in pack_data(), and the arg lengths are checked.
........
r8932 | bugman | 2009-03-08 18:35:24 -0400 (Sun, 08 Mar 2009) | 7 lines

Redesigned the spin.create() and residue.create() user functions.

The res_id and mol_id args are no longer supplied. Instead the residue name and number and molecule
name is used. If the molecule or residue does not exist when these user functions are called, then
they will be automatically created.
........
r8935 | bugman | 2009-03-08 18:43:20 -0400 (Sun, 08 Mar 2009) | 5 lines

Fix for the pack_data() function.

The spin wasn't being fetched after its creation.
........
r8963 | semor | 2009-03-10 15:52:43 -0400 (Tue, 10 Mar 2009) | 7 lines

Fix for bug 13163 : latex_mf_table.py sample script broken.

Discussion on this topic is in a thread at:
https://mail.gna.org/public/relax-devel/2009-03/msg00007.html
(Message-id: <49B6A6B1.4080305@...>)
........
r8971 | bugman | 2009-03-12 05:37:49 -0400 (Thu, 12 Mar 2009) | 3 lines

Modified the full_analysis.py script to perform 500 MC sims and turned on automatic looping.
........
r8972 | bugman | 2009-03-12 06:25:53 -0400 (Thu, 12 Mar 2009) | 5 lines

Added a line with the relax URL (http://nmr-relax.com) in the script docstring.

This is in case someone has the script and not relax.
........
r8974 | semor | 2009-03-12 13:17:30 -0400 (Thu, 12 Mar 2009) | 7 lines

Fix for bug 13162: Rex values in XML results file not in s-1.

The units are now correctly given in the XML results fiel as discussed in a thread at:
https://mail.gna.org/public/relax-devel/2009-03/msg00010.html
(Message-id: <20090310-141629.sv7147.79009@...>)
........
r8976 | semor | 2009-03-12 13:56:28 -0400 (Thu, 12 Mar 2009) | 10 lines

Reverted r8974.

This follows a remark by Ed at:
https://mail.gna.org/public/relax-devel/2009-03/msg00033.html
(Message-id: <7f080ed10903121024h7a0a3808m3c268ca1f276ee4a@...>)

The command used was:
svn merge -r8974:8973 .
........
r8977 | semor | 2009-03-12 14:01:24 -0400 (Thu, 12 Mar 2009) | 7 lines

Now correctly fixed bug 13162: Rex values in XML results file not in s-1.

This follows a remark by Ed at:
https://mail.gna.org/public/relax-devel/2009-03/msg00033.html
(Message-id: <7f080ed10903121024h7a0a3808m3c268ca1f276ee4a@...>)
........

Now correctly fixed bug 13162: Rex values in XML results file not in s-1.

This follows a remark by Ed at:
https://mail.gna.org/public/relax-devel/2009-03/msg00033.html
(Message-id: <7f080ed10903121024h7a0a3808m3c268ca1f276ee4a@...>)

Reverted r8974.

This follows a remark by Ed at:
https://mail.gna.org/public/relax-devel/2009-03/msg00033.html
(Message-id: <7f080ed10903121024h7a0a3808m3c268ca1f276ee4a@...>)

The command used was:
svn merge -r8974:8973 .

Started to implement support for the General_relaxation saveframe category.

Fix for bug 13162: Rex values in XML results file not in s-1.

The units are now correctly given in the XML results fiel as discussed in a thread at:
https://mail.gna.org/public/relax-devel/2009-03/msg00010.html
(Message-id: <20090310-141629.sv7147.79009@...>)

Added a new module for abstracting the relaxation data part of the BMRB API.

This should automatically handle the change from heteronucl_NOEs, heteronucl_T1_relaxation, and
heteronucl_T2_relaxation to the general_relaxation saveframe.

Added a line with the relax URL (http://nmr-relax.com) in the script docstring.

This is in case someone has the script and not relax.

Modified the full_analysis.py script to perform 500 MC sims and turned on automatic looping.

Updated the order_parameters saveframe to match the new NMR-STAR design.

The new design is described in the document attached to the post
https://mail.gna.org/public/relax-devel/2009-03/msg00019.html (Message-id:
<49B7463E.7080109@...>).