Menu

SVN archive Commit Log


Commit Date  
[r26150] by tlinnet

Fix for writing out point files, when only one point is used.

The code was testing for > 1 points to be present, before writing out point files.

Bug #22753 (https://gna.org/bugs/index.php?22753): dx.map does not work when only 1 point is used.

2014-10-05 20:22:38 Tree
[r26149] by tlinnet

Implemented systemtest Relax_disp.test_dx_map_clustered to cath the missing creation of a point file.

Bug #22753 (https://gna.org/bugs/index.php?22753): dx.map does not work when only 1 point is used.

2014-10-05 20:22:35 Tree
[r26148] by tlinnet

Removed the showing of Matplotlib figures in the test suite.

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

2014-10-03 16:34:35 Tree
[r26147] by tlinnet

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

2014-10-03 16:30:41 Tree
[r26146] by tlinnet

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

2014-10-03 16:30:40 Tree
[r26145] by tlinnet

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

2014-10-03 16:30:38 Tree
[r26144] by tlinnet

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

2014-10-03 16:30:36 Tree
[r26143] by tlinnet

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

2014-10-03 16:30:33 Tree
[r26142] by tlinnet

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.

2014-10-02 19:55:58 Tree
[r26141] by bugman

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.

2014-10-02 13:53:19 Tree
Older >
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.