relax SVN archive

Inserted a "RelaxImplementError" when trying to call bmrb_write from a relaxation dispersion analysis.

To implement the fucntion, it would require a re-write of the relax_data bmrb_write(star) function, and proper handling of cdp.ri_ids.
It was also not readily possible to find examples of submitted CPMG data in the BMRB database.
This makes it hard to develop, and even ensure that BMRB would accept the format.

task #7858 (https://gna.org/task/?7858): Make it possible to submit CPMG experiments for BMRB

Implemented the initial part of the API, to collect data for BMRB submission.

task #7858 (https://gna.org/task/?7858): Make it possible to submit CPMG experiments for BMRB

Added systemtest Relax_disp.test_bmrb_sub_cpmg() to try calling the bmrb functions in relax.

task #7858 (https://gna.org/task/?7858): Make it possible to submit CPMG experiments for BMRB

Added example CPMG data, which could possible be send for BMRB submission.

The data is un-published CPMG data, related to the paper:
- Webb H, Tynan-Connolly BM, Lee GM, Farrell D, O'Meara F, Soendergaard CR, Teilum K, Hewage C, McIntosh LP, Nielsen JE
- Remeasuring HEWL pK(a) values by NMR spectroscopy: methods, analysis, accuracy, and implications for theoretical pK(a) calculations.
- (2011), Proteins: Struct, Funct, Bioinf 79(3):685-702, DOI 10.1002/prot.22886

task #7858 (https://gna.org/task/?7858): Make it possible to submit CPMG experiments for BMRB

Skippping of intensity calculation, if the intensity pipe does not exists.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

Modified the PCS content testing base system.

The paramagnetic centre is now shifted to the origin, as this is the real centre of the PCS physics.

Merged revisions 26137 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26137 | bugman | 2014-10-02 15:30:58 +0200 (Thu, 02 Oct 2014) | 7 lines

Expanded the structure.com user function to accept the atom_id argument.

This allows the centre of mass (CoM) calculation to be restricted to a certain subset of atoms. The
backend already had support for this feature, but now it is exposed in the frontend. The user
function docstring has been slightly modified as well.
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Merged revisions 26135-26136 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26135 | tlinnet | 2014-10-02 14:08:37 +0200 (Thu, 02 Oct 2014) | 3 lines

Implemented writing out intensity and error correlations plot.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
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r26136 | tlinnet | 2014-10-02 14:08:41 +0200 (Thu, 02 Oct 2014) | 3 lines

Implemented writing out of intensity statistics.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
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Created a directory and base PDB system for testing out the PCS information content.

The base PDB system consists of Ad Bax's CaM domain structures superimposed onto the open CaM
structure, the N-domain CoM shifted to the origin, and the C-domain CoM shifted to the z-axis.

Expanded the structure.com user function to accept the atom_id argument.

This allows the centre of mass (CoM) calculation to be restricted to a certain subset of atoms. The
backend already had support for this feature, but now it is exposed in the frontend. The user
function docstring has been slightly modified as well.