Author: bugman
Date: Sun Oct 27 15:20:03 2013
New Revision: 21250
URL: http://svn.gna.org/viewcvs/relax?rev=21250&view=rev
Log:
Shifted the optimisation printouts for the dispersion analysis out of the
memo.
This improved the ordering of the printed out messages when running on a
cluster. Instead of having
multiple optimisation printouts followed by a list of the corresponding
optimised values, now they
are interleaved as they should be.
Modified:
branches/relax_disp/specific_analyses/relax_disp/api.py
branches/relax_disp/specific_analyses/relax_disp/optimisation.py
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=21250&r1=21249&r2=21250&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Sun Oct 27
15:20:03 2013
@@ -1050,7 +1050,7 @@
command = Disp_minimise_command(spins=spins, spin_ids=spin_ids,
sim_index=sim_index, scaling_matrix=scaling_matrix, min_algor=min_algor,
min_options=min_options, func_tol=func_tol, grad_tol=grad_tol,
max_iterations=max_iterations, constraints=constraints, verbosity=verbosity,
lower=lower, upper=upper, inc=inc, fields=fields)
# Set up the memo.
- memo = Disp_memo(spins=spins, cluster_name=spin_ids,
sim_index=sim_index, scaling_matrix=scaling_matrix, verbosity=verbosity)
+ memo = Disp_memo(spins=spins, sim_index=sim_index,
scaling_matrix=scaling_matrix, verbosity=verbosity)
# Add the slave command and memo to the processor queue.
processor.add_to_queue(command, memo)
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=21250&r1=21249&r2=21250&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/optimisation.py
(original)
+++ branches/relax_disp/specific_analyses/relax_disp/optimisation.py Sun Oct
27 15:20:03 2013
@@ -186,7 +186,7 @@
class Disp_memo(Memo):
"""The relaxation dispersion memo class."""
- def __init__(self, spins=None, cluster_name=None, sim_index=None,
scaling_matrix=None, verbosity=None):
+ def __init__(self, spins=None, sim_index=None, scaling_matrix=None,
verbosity=None):
"""Initialise the relaxation dispersion memo class.
This is used for handling the optimisation results returned from a
slave processor. It runs on the master processor and is used to store data
which is passed to the slave processor and then passed back to the master via
the results command.
@@ -194,8 +194,6 @@
@keyword spins: The list of spin data container for the
cluster. If this argument is supplied, then the spin_id argument will be
ignored.
@type spins: list of SpinContainer instances
- @keyword cluster_name: The name of the cluster to optimise.
This is used for printouts.
- @type cluster_name: list of str
@keyword sim_index: The optional MC simulation index.
@type sim_index: int
@keyword scaling_matrix: The diagonal, square scaling matrix.
@@ -209,7 +207,6 @@
# Store the arguments.
self.spins = spins
- self.cluster_name = cluster_name
self.sim_index = sim_index
self.scaling_matrix = scaling_matrix
self.verbosity = verbosity
@@ -350,6 +347,25 @@
return
param_vector, chi2, iter_count, f_count, g_count, h_count,
warning = results
+ # Optimisation printout.
+ if self.verbosity:
+ print("\nOptimised parameter values:")
+ for param_name, param_index, spin_index, frq_index in
loop_parameters(spins=self.spins):
+ # The parameter with additional details.
+ param_text = param_name
+ if param_name in ['r2', 'r2a', 'r2b']:
+ frq = return_value_from_frq_index(frq_index)
+ if frq:
+ param_text += " (%.3f MHz)" % (frq / 1e6)
+ param_text += ":"
+
+ # The printout.
+ print("%-20s %25.15f" % (param_text,
param_vector[param_index]))
+
+ # Printout.
+ if self.sim_index != None:
+ print("Simulation %s, cluster %s" % (self.sim_index+1,
self.spin_ids))
+
# Create the result command object to send back to the master.
processor.return_object(Disp_result_command(processor=processor,
memo_id=self.memo_id, param_vector=param_vector, chi2=chi2,
iter_count=iter_count, f_count=f_count, g_count=g_count, h_count=h_count,
warning=warning, missing=self.missing, back_calc=model.back_calc,
completed=False))
@@ -499,22 +515,3 @@
spin.r2eff_bc[key] = self.back_calc[exp_type_index,
spin_index, frq_index, disp_pt_index]
else:
spin.r2eff_bc[key] = self.back_calc[spin_index,
frq_index, disp_pt_index]
-
- # Optimisation printout.
- if memo.verbosity:
- print("\nOptimised parameter values:")
- for param_name, param_index, spin_index, frq_index in
loop_parameters(spins=memo.spins):
- # The parameter with additional details.
- param_text = param_name
- if param_name in ['r2', 'r2a', 'r2b']:
- frq = return_value_from_frq_index(frq_index)
- if frq:
- param_text += " (%.3f MHz)" % (frq / 1e6)
- param_text += ":"
-
- # The printout.
- print("%-20s %25.15f" % (param_text,
param_vector[param_index]))
-
- # Printout.
- if memo.sim_index != None:
- print("Simulation %s, cluster %s" % (memo.sim_index+1,
memo.cluster_name))
r21250 - in /branches/relax_disp/specific_analyses/relax_disp: api.py optimisation.py