Author: bugman
Date: Thu Sep 25 09:05:18 2014
New Revision: 26023
URL: http://svn.gna.org/viewcvs/relax?rev=26023&view=rev
Log:
Improvements for the usage of the frame_order.quad_int user function in the
auto-analysis.
The frame_order.quad_int user function is now called even when the
Optimisation_settings object
quad_int flag is False. This allows for switching between the SciPy quadratic
integration and the
quasi-random Sobol' integration, as the SciPy quadratic integration can now be
turned off.
Modified:
branches/frame_order_cleanup/auto_analyses/frame_order.py
Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=26023&r1=26022&r2=26023&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Thu Sep 25
09:05:18 2014
@@ -151,10 +151,8 @@
# The numerical optimisation settings.
opt = self.opt_mc
- if opt.get_min_quad_int(0):
- self.interpreter.frame_order.quad_int(True)
- else:
- self.sobol_setup(opt.get_min_sobol_info(0))
+ self.interpreter.frame_order.quad_int(opt.get_min_quad_int(0))
+ self.sobol_setup(opt.get_min_sobol_info(0))
# Monte Carlo simulations.
self.interpreter.monte_carlo.setup(number=self.mc_sim_num)
@@ -244,10 +242,8 @@
pass
# The numerical optimisation settings.
- if opt.get_min_quad_int(i):
- self.interpreter.frame_order.quad_int(True)
- else:
- self.sobol_setup(opt.get_min_sobol_info(i))
+ self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
+ self.sobol_setup(opt.get_min_sobol_info(i))
# Perform the optimisation.
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i),
func_tol=opt.get_min_func_tol(i), max_iter=opt.get_min_max_iter(i))
@@ -634,10 +630,8 @@
self.interpreter.minimise.grid_zoom(level=zoom)
# The numerical optimisation settings.
- if opt.get_grid_quad_int(i):
- self.interpreter.frame_order.quad_int(True)
- else:
- self.sobol_setup(opt.get_grid_sobol_info(i))
+
self.interpreter.frame_order.quad_int(opt.get_grid_quad_int(i))
+ self.sobol_setup(opt.get_grid_sobol_info(i))
# Set up the custom grid increments.
incs = self.custom_grid_incs(model,
inc=opt.get_grid_inc(i))
@@ -648,10 +642,8 @@
# Minimise (for the PCS data subset and full RDC set).
for i in opt.loop_min():
# The numerical optimisation settings.
- if opt.get_min_quad_int(i):
- self.interpreter.frame_order.quad_int(True)
- else:
- self.sobol_setup(opt.get_min_sobol_info(i))
+
self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
+ self.sobol_setup(opt.get_min_sobol_info(i))
# Perform the optimisation.
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i),
func_tol=opt.get_min_func_tol(i), max_iter=opt.get_min_max_iter(i))
@@ -672,10 +664,8 @@
if opt != None:
for i in opt.loop_min():
# The numerical optimisation settings.
- if opt.get_min_quad_int(i):
- self.interpreter.frame_order.quad_int(True)
- else:
- self.sobol_setup(opt.get_min_sobol_info(i))
+
self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
+ self.sobol_setup(opt.get_min_sobol_info(i))
# Perform the optimisation.
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i),
func_tol=opt.get_min_func_tol(i), max_iter=opt.get_min_max_iter(i))
@@ -753,6 +743,7 @@
self.interpreter.minimise.grid_zoom(level=zoom)
# The numerical optimisation settings.
+ self.interpreter.frame_order.quad_int(opt.get_grid_quad_int(i))
self.sobol_setup(opt.get_grid_sobol_info(i))
# The number of increments.
@@ -767,6 +758,7 @@
# Minimise.
for i in opt.loop_min():
# The numerical optimisation settings.
+ self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
self.sobol_setup(opt.get_min_sobol_info(i))
# Perform the optimisation.
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