r21496 - in /branches/relax_disp/specific_analyses/relax_disp: api.py disp_data.py optimisation.py variables.py -- November 18, 2013 - 11:34

Author: bugman
Date: Mon Nov 18 11:33:59 2013
New Revision: 21496

URL: http://svn.gna.org/viewcvs/relax?rev=21496&view=rev
Log:
Added support for 1H SQ CPMG data for the MMQ-type dispersion models.

The key is to skip the protons in the spin cluster loops and to instead find 
the proton spin
containers attached to the heteronuclei of the spins of the cluster.

The EXP_TYPE_PROTON_SQ_CPMG and EXP_TYPE_PROTON_MQ_CPMG experiment type 
variables have been created
to aid this.  The MODEL_LIST_MMQ list variable has also been created to more 
consistently identify
the MMQ-type dispersion models.

The has_disp_data() function has been created to simplify the finding of 
dispersion data for a given
cluster, experiment type, spectrometer frequency and dispersion point.  The 
has_proton_sq_cpmg() and
has_proton_mq_cpmg() are used to determine if there is proton dispersion data 
for the given
heteronucleus.

The loop_exp() function has been modified to yield the proton SQ and MQ data 
if present.  Similarly
the num_exp_types() and return_index_from_exp_type() functions exhibit 
different behaviour if this
data is present.  The return_r2eff_arrays() function now assembles all of the 
proton data on top of
the heteronuclear data by fetching the protons attached to the heteronuclei 
and aliasing the correct
spin for the given experiment type.


Modified:
    branches/relax_disp/specific_analyses/relax_disp/api.py
    branches/relax_disp/specific_analyses/relax_disp/disp_data.py
    branches/relax_disp/specific_analyses/relax_disp/optimisation.py
    branches/relax_disp/specific_analyses/relax_disp/variables.py

[This mail would be too long, it was shortened to contain the URLs only.]

Modified: branches/relax_disp/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?rev=21496&r1=21495&r2=21496&view=diff

Modified: branches/relax_disp/specific_analyses/relax_disp/disp_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/disp_data.py?rev=21496&r1=21495&r2=21496&view=diff

Modified: branches/relax_disp/specific_analyses/relax_disp/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/optimisation.py?rev=21496&r1=21495&r2=21496&view=diff

Modified: branches/relax_disp/specific_analyses/relax_disp/variables.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/variables.py?rev=21496&r1=21495&r2=21496&view=diff