On 10/11/06, Alexandar Hansen <viochemist@xxxxxxxxx> wrote:
1.5 The relaxation data
While much of the world is happy to use R1, R2, and NOE exclusively for
studying the motions of a (bio)molecule, it would be nice to have an easy
way to expand the amount, and type, of data to be included. I don't know if
this is easy in relax's current state or not. For instance, it could be
useful to measure transverse and longitudinal cross-correlated relaxation,
proton relaxation, IzSz, IzSx/y, IxSx, IxSy, and additional cross relaxation
pathways (ie C-C). I only bring this up as something to think about, not as
an immediate necessity. Mostly I'm curious if it's doable :)
relax currently only handles the R1, R2, and steady-state NOE. The
additional rates should be relatively straight forward. If the
equation for the addition rate in terms of spectral density functions
was posted to one of the lists, I could probably implement the code
over a weekend. It will require minor changes to files in the
'prompt' directory, 'generic_fns' directory, the
'specific_fns/model_free.py' file, and a few files in the 'maths_fns'
directory. You just have to follow the chain of functions called by
the appropriate user function. It sounds a lot more complex than it
is. If the NMR relaxation rate only depends on the standard five
spectral density values, the bond length, and CSA, implementation will
be easy.
However if someone would like an additional NMR relaxation rate added
to relax, I would prefer that this change is separated from the
proposed change of the relax data model. This addition should go into
the 1.3 line but, for the sanity of the implementer, it would be best
that the data structure change occurs first.
Edward
Re: Redesign of the relax data model: 1. Why change? - 1.5