Author: bugman
Date: Thu Aug 21 17:07:04 2014
New Revision: 25176
URL: http://svn.gna.org/viewcvs/relax?rev=25176&view=rev
Log:
Added the r1_fit argument to the relaxation dispersion auto-analysis.
When this is True, the relax_disp.r1_fit user function will be called to turn
R1 parameter fitting
on.
Modified:
trunk/auto_analyses/relax_disp.py
Modified: trunk/auto_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=25176&r1=25175&r2=25176&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py (original)
+++ trunk/auto_analyses/relax_disp.py Thu Aug 21 17:07:04 2014
@@ -51,7 +51,7 @@
opt_func_tol = 1e-25
opt_max_iterations = int(1e7)
- def __init__(self, pipe_name=None, pipe_bundle=None, results_dir=None,
models=[MODEL_R2EFF], grid_inc=11, mc_sim_num=500, exp_mc_sim_num=None,
modsel='AIC', pre_run_dir=None, optimise_r2eff=False, insignificance=0.0,
numeric_only=False, mc_sim_all_models=False, eliminate=True,
set_grid_r20=False):
+ def __init__(self, pipe_name=None, pipe_bundle=None, results_dir=None,
models=[MODEL_R2EFF], grid_inc=11, mc_sim_num=500, exp_mc_sim_num=None,
modsel='AIC', pre_run_dir=None, optimise_r2eff=False, insignificance=0.0,
numeric_only=False, mc_sim_all_models=False, eliminate=True,
set_grid_r20=False, r1_fit=False):
"""Perform a full relaxation dispersion analysis for the given list of
models.
@keyword pipe_name: The name of the data pipe
containing all of the data for the analysis.
@@ -84,6 +84,7 @@
@type eliminate: bool
@keyword set_grid_r20: A flag which if True will set the
grid R20 values from the minimum R2eff values through the r20_from_min_r2eff
user function. This will speed up the grid search with a factor
GRID_INC^(Nr_spec_freq). For a CPMG experiment with two fields and standard
GRID_INC=21, the speed-up is a factor 441.
@type set_grid_r20: bool
+ @keyword r1_fit: A flag which if True will activate
R1 parameter fitting via relax_disp.r1_fit for the models that support it. If
False, then the relax_disp.r1_fit user function will not be called.
"""
# Printout.
@@ -112,6 +113,7 @@
self.numeric_only = numeric_only
self.mc_sim_all_models = mc_sim_all_models
self.eliminate = eliminate
+ self.r1_fit = r1_fit
# No results directory, so default to the current directory.
if not self.results_dir:
@@ -529,6 +531,11 @@
if MODEL_R2EFF in self.models:
self.error_analysis()
+ # R1 parameter fitting.
+ if self.r1_fit:
+ subtitle(file=sys.stdout, text="R1 parameter optimisation
activation", prespace=3)
+ self.interpreter.relax_disp.r1_fit(fit=self.r1_fit)
+
# Loop over the models.
self.model_pipes = []
for model in self.models:
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
