relax SVN archive

Bug fix for the results reading from_xml() method.

The molecule name was being evaluated?!?

Removed a check disallowing multiple NOE data sets at the same spectrometer frequency.

Comment fix - missing data and error column args.

Fixed a bad apostrophe character causing the script to fail.

RMSD of baseplane noise is now scaled by NC_proc.

Added the Bruker ncproc parameter to handle Topspin's integer scaling of FID intensities.

The data is now internally scaled by 2**ncproc.

Bug fix!

Debugged intensity_sparky() to handle a Sparky assignment such as '004N-H'.

Changed units of model-free parameters in the test suite results file according to r8977.

ns -> seconds
ps -> seconds
Angstrom -> meters
x MHz -> sigma_ex = Rex / omega**2
ppm -> unitless

The bzipped file was changed directly with vim. The system tests now pass without error,

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

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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.
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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.
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r8927 | bugman | 2009-03-06 13:25:49 -0500 (Fri, 06 Mar 2009) | 3 lines

Spacing fix.
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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.
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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.
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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.
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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@...>)
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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.
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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.
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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@...>)
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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 .
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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@...>)
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