Author: bugman
Date: Sun Dec 8 09:54:42 2013
New Revision: 21862
URL: http://svn.gna.org/viewcvs/relax?rev=21862&view=rev
Log:
The 'CR72' and 'MMQ CR72' models are now classified as nested in the
dispersion auto-analysis.
The grid search for the 'MMQ CR72' model will therefore be skipped and the
parameters taken from the
'CR72' model. This will however rarely, if ever, be used.
Modified:
trunk/auto_analyses/relax_disp.py
trunk/docs/latex/dispersion.tex
Modified: trunk/auto_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=21862&r1=21861&r2=21862&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py (original)
+++ trunk/auto_analyses/relax_disp.py Sun Dec 8 09:54:42 2013
@@ -235,6 +235,8 @@
nested_pipe = None
if model == MODEL_CR72_FULL and MODEL_CR72 in self.models:
nested_pipe = MODEL_CR72
+ if model == MODEL_MMQ_CR72 and MODEL_CR72 in self.models:
+ nested_pipe = MODEL_CR72
if model == MODEL_NS_CPMG_2SITE_3D_FULL and MODEL_NS_CPMG_2SITE_3D
in self.models:
nested_pipe = MODEL_NS_CPMG_2SITE_3D
if model == MODEL_NS_CPMG_2SITE_STAR_FULL and
MODEL_NS_CPMG_2SITE_STAR in self.models:
Modified: trunk/docs/latex/dispersion.tex
URL:
http://svn.gna.org/viewcvs/relax/trunk/docs/latex/dispersion.tex?rev=21862&r1=21861&r2=21862&view=diff
==============================================================================
--- trunk/docs/latex/dispersion.tex (original)
+++ trunk/docs/latex/dispersion.tex Sun Dec 8 09:54:42 2013
@@ -1133,7 +1133,7 @@
\item[Grid search avoidance:] A number of tricks are used to speed up
optimisation by skipping or decreasing the size of the initial grid search:
\begin{description}
\item[Pre-run directory:] If a pre-run directory is supplied -- a separate
directory containing the dispersion auto-analysis results from a previous run
-- the optimised parameters from these previous results will be used as the
starting point for optimisation rather than performing a grid search. This
is used in a clustered analysis whereby the pre-run directory contains
results from a non-clustered analysis. This is essential for when large spin
clusters are specified, as a grid search becomes prohibitively expensive with
clusters of three or more spins. At some point a RelaxError will occur
because the grid search is impossibly large. For the cluster specific
parameters, i.e.\ the populations of the states and the exchange parameters,
an average value will be used as the starting point. For all other
parameters, the $\Rtwozero$ values for each spin and magnetic field, as well
as the parameters related to the chemical shift difference $\dw$, the
optimised values of the previous run will be directly copied.
-\item[Model nesting:] If two models are nested, then the parameters of the
simpler will be used as the starting point for optimisation of the more
complex. The currently supported nested model pairs are `CR72' and `CR72
full', `NS CPMG 2-site 3D' and `NS CPMG 2-site 3D full', and `NS CPMG 2-site
star' and `NS CPMG 2-site star full'. In these cases, the $\RtwozeroA$ and
$\RtwozeroB$ parameter values are set to the simpler model $\Rtwozero$ value
and the grid search is bypassed.
+\item[Model nesting:] If two models are nested, then the parameters of the
simpler will be used as the starting point for optimisation of the more
complex. The currently supported nested model pairs are `CR72' and `CR72
full', `CR72' and `MMQ CR72', `NS CPMG 2-site 3D' and `NS CPMG 2-site 3D
full', and `NS CPMG 2-site star' and `NS CPMG 2-site star full'. In these
cases, the $\RtwozeroA$ and $\RtwozeroB$ parameter values are set to the
simpler model $\Rtwozero$ value and the grid search is bypassed.
\item[Model equivalence:] When two models are equivalent, the optimised
parameters of one model can be used as the starting point of the other rather
than performing a grid search. This is used in the auto-analysis for
avoiding the grid search in the numeric models. The optimised `CR72' model
is used for the `NS CPMG 2-site expanded', `NS CPMG 2-site 3D', and `NS CPMG
2-site star' models. The optimised `MMQ CR72' model is used for the `NS MMQ
2-site' model. And the `MP05' model is used for the `NS R1rho 2-site' model.
\end{description}
\item[Interruption:] The optimisation procedure of the auto-analysis can
read saved results files if a previous calculation was interrupted.
r21862 - in /trunk: auto_analyses/relax_disp.py docs/latex/dispersion.tex