svn+ssh://bugman@.../svn/relax/trunk
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r26143 | tlinnet | 2014-10-03 18:30:33 +0200 (Fri, 03 Oct 2014) | 8 lines
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
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r26144 | tlinnet | 2014-10-03 18:30:36 +0200 (Fri, 03 Oct 2014) | 3 lines
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
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r26145 | tlinnet | 2014-10-03 18:30:38 +0200 (Fri, 03 Oct 2014) | 3 lines
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
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r26146 | tlinnet | 2014-10-03 18:30:40 +0200 (Fri, 03 Oct 2014) | 7 lines
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
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r26147 | tlinnet | 2014-10-03 18:30:41 +0200 (Fri, 03 Oct 2014) | 5 lines
Removed the systemtest Relax_disp.test_bmrb_sub_cpmg() to be tested in the test-suite.
This test will not be implemented, as it requires a large re-write of data structures.
task #7858 (https://gna.org/task/?7858): Make it possible to submit CPMG experiments for BMRB
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