Relaxation dispersion -- calculate R2eff -- January 12, 2009 - 14:37

Hi,

I am now planning to implement the code for calculating R2eff from peak
intensities before passing R2eff values to the curve fitting code...

I thought of a function like:

=================
    def calc_r2eff(self, exp_type='cpmg', id=None, delayT=None,
int_cpmg=0, int_ref=0):
        """Calculate the effective transversal relaxation rate from the
peak intensities. The
        equation depends on the experiment type chosen, either 'cpmg' or
'r1rho'.

        If 'cpmg' is chosen, the equation used is:
        r2eff = - ( 1 / delayT ) * log ( int_cpmg / int_ref )

        If 'r1rho' is chosen, nothing happens yet, as the code is not
implemented.
        """

        if exp_type == 'cpmg':
            r2eff = - ( 1 / delayT ) * log ( int_cpmg / int_ref )

        return r2eff
=================

I would put this one in 'specific_fns'. However, I am still not sure
about how this function should be called.

The function should be called after data input (also after using
exp_type() and cpmg_delayT()), and before any curve fitting. This
function should be called for every spin (in a loop), for every
experiment id (in a loop, which would include different spectrometer
frequencies as well as different cpmg_delayT, if present).

Is that a good approach ?
Is there something important I forget ?

Thanks !


Séb  :)