relax SVN archive

Started to modify the C modules by changing a variable for relaxation dispersion.

The code now goes further, but still much work is needed...

The change was:
relax_times -> cpmg_frqs

Merged revisions 8979-8990 via svnmerge from
svn+ssh://semor@.../svn/relax/1.3

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r8979 | semor | 2009-03-16 14:52:15 -0400 (Mon, 16 Mar 2009) | 9 lines

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'.
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r8980 | semor | 2009-03-16 14:59:34 -0400 (Mon, 16 Mar 2009) | 11 lines

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,
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r8981 | bugman | 2009-03-18 10:48:09 -0400 (Wed, 18 Mar 2009) | 5 lines

Bug fix!

Debugged intensity_sparky() to handle a Sparky assignment such as '004N-H'.
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r8982 | bugman | 2009-03-20 04:49:03 -0400 (Fri, 20 Mar 2009) | 5 lines

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

The data is now internally scaled by 2**ncproc.
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r8983 | bugman | 2009-03-20 06:28:13 -0400 (Fri, 20 Mar 2009) | 3 lines

RMSD of baseplane noise is now scaled by NC_proc.
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r8984 | bugman | 2009-03-20 10:22:14 -0400 (Fri, 20 Mar 2009) | 3 lines

Fixed a bad apostrophe character causing the script to fail.
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r8985 | bugman | 2009-03-20 10:28:37 -0400 (Fri, 20 Mar 2009) | 3 lines

Comment fix - missing data and error column args.
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r8986 | bugman | 2009-03-20 10:39:45 -0400 (Fri, 20 Mar 2009) | 3 lines

Removed a check disallowing multiple NOE data sets at the same spectrometer frequency.
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r8987 | bugman | 2009-03-20 11:55:06 -0400 (Fri, 20 Mar 2009) | 5 lines

Bug fix for the results reading from_xml() method.

The molecule name was being evaluated?!?
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r8988 | bugman | 2009-03-20 12:35:00 -0400 (Fri, 20 Mar 2009) | 3 lines

Allowed vectors() to generate vectors even if the spin numbers are different (for different PDBs).
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r8989 | bugman | 2009-03-20 12:35:55 -0400 (Fri, 20 Mar 2009) | 3 lines

Also removed the molecule name (for different PDBs).
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r8990 | bugman | 2009-03-20 12:44:37 -0400 (Fri, 20 Mar 2009) | 5 lines

Made the call to cdp.structure.bond_vectors() more fault tolerant.

The molecule name, residue name, and spin number are removed to allow for different structures!
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Made the call to cdp.structure.bond_vectors() more fault tolerant.

The molecule name, residue name, and spin number are removed to allow for different structures!

Also removed the molecule name (for different PDBs).

Allowed vectors() to generate vectors even if the spin numbers are different (for different PDBs).

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.