Author: bugman
Date: Wed Aug 20 19:21:05 2014
New Revision: 25116
URL: http://svn.gna.org/viewcvs/relax?rev=25116&view=rev
Log:
The r1_fit flag is stored in the Disp_minimise_command class and passed into
the target function.
This matches the details at
http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736.
The specific_analyses.relax_disp.optimisation.Disp_minimise_command class
calls is_r1_optimised()
and stores the result. This is then passed into the relaxation dispersion
target function class.
Modified:
trunk/specific_analyses/relax_disp/optimisation.py
trunk/target_functions/relax_disp.py
Modified: trunk/specific_analyses/relax_disp/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=25116&r1=25115&r2=25116&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/optimisation.py (original)
+++ trunk/specific_analyses/relax_disp/optimisation.py Wed Aug 20 19:21:05
2014
@@ -592,7 +592,7 @@
print("Unconstrained grid search size: %s (constraints may
decrease this size).\n" % result)
# Initialise the function to minimise.
- model = Dispersion(model=self.spins[0].model,
num_params=self.param_num, num_spins=count_spins(self.spins),
num_frq=len(self.fields), exp_types=self.exp_types, values=self.values,
errors=self.errors, missing=self.missing, frqs=self.frqs, frqs_H=self.frqs_H,
cpmg_frqs=self.cpmg_frqs, spin_lock_nu1=self.spin_lock_nu1,
chemical_shifts=self.chemical_shifts, offset=self.offsets,
tilt_angles=self.tilt_angles, r1=self.r1, relax_times=self.relax_times,
scaling_matrix=self.scaling_matrix)
+ model = Dispersion(model=self.spins[0].model,
num_params=self.param_num, num_spins=count_spins(self.spins),
num_frq=len(self.fields), exp_types=self.exp_types, values=self.values,
errors=self.errors, missing=self.missing, frqs=self.frqs, frqs_H=self.frqs_H,
cpmg_frqs=self.cpmg_frqs, spin_lock_nu1=self.spin_lock_nu1,
chemical_shifts=self.chemical_shifts, offset=self.offsets,
tilt_angles=self.tilt_angles, r1=self.r1, relax_times=self.relax_times,
scaling_matrix=self.scaling_matrix, r1_fit=self.r1_fit)
# Grid search.
if search('^[Gg]rid', self.min_algor):
Modified: trunk/target_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/relax_disp.py?rev=25116&r1=25115&r2=25116&view=diff
==============================================================================
--- trunk/target_functions/relax_disp.py (original)
+++ trunk/target_functions/relax_disp.py Wed Aug 20 19:21:05 2014
@@ -59,7 +59,7 @@
class Dispersion:
- def __init__(self, model=None, num_params=None, num_spins=None,
num_frq=None, exp_types=None, values=None, errors=None, missing=None,
frqs=None, frqs_H=None, cpmg_frqs=None, spin_lock_nu1=None,
chemical_shifts=None, offset=None, tilt_angles=None, r1=None,
relax_times=None, scaling_matrix=None, recalc_tau=True):
+ def __init__(self, model=None, num_params=None, num_spins=None,
num_frq=None, exp_types=None, values=None, errors=None, missing=None,
frqs=None, frqs_H=None, cpmg_frqs=None, spin_lock_nu1=None,
chemical_shifts=None, offset=None, tilt_angles=None, r1=None,
relax_times=None, scaling_matrix=None, recalc_tau=True, r1_fit=False):
"""Relaxation dispersion target functions for optimisation.
Models
@@ -162,6 +162,8 @@
@type scaling_matrix: numpy rank-2 float array
@keyword recalc_tau: A flag which if True will cause tau_CPMG
to be recalculated to remove user input truncation.
@type recalc_tau: bool
+ @keyword r1_fit: A flag which if True will allow R1
values to be optimised. If False, preloaded R1 values will be used instead.
+ @type r1_fit: bool
"""
# Check the args.
r25116 - in /trunk: specific_analyses/relax_disp/optimisation.py target_functions/relax_disp.py