Trusted, Bureaucrats
4,228
edits
Changes
Jump to navigation
Jump to search
Changed the dauvergne_protocol LST tags.
* The interatomic data container now has the dipole_pair flag initialised to False.
* Expanded the return_interatom() function to handle a single spin ID. This function now returns a list of matching interatomic data containers.
* Modified the check_args() method of the dauvergne_protocol model-free auto-analysis[d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 20082008b] for the new data. The heteronuc_type and proton_type are now in the spin's isotope variable, and the bond length 'r' is now the interatomic distance variable 'r'. All spin containers and interatomic data containers are being checked.
* Expanded the RelaxNoValueError to handle one or two spin IDs as arguments. This is to better identify which spins or interatomic data containers are deficient.
* The nuclear isotope is now defined via spin.isotope.
<section start=references/>
* [*d'Auvergne and Gooley, 2007] d'Auvergne, E. J. and Gooley, P. R. (2007). Set theory formulation of the model-free problem and the diffusion seeded model-free paradigm. ''Mol. BioSyst.'', '''3'''(7), 483–494. (DOI: [http://dx.doi.org/10.1039/b702202f 10.1039/b702202f).
* [*d'Auvergne and Gooley, 20082008b] d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. ''J. Biomol. NMR'', '''40'''(2), 121-133. (DOI: [http://dx.doi.org/10.1007/s10858-007-9213-3 10.1007/s10858-007-9213-3]).
<section end=references/>
<HarvardReferences />
