Author: bugman
Date: Wed Sep 24 18:51:21 2014
New Revision: 26022
URL: http://svn.gna.org/viewcvs/relax?rev=26022&view=rev
Log:
Activated the SciPy quadratic integration in the frame order auto-analysis.
If the Optimisation_settings object has been set up with the quad_int flag,
then the auto-analysis
will skip the sobol_setup() method and instead directly call the
frame_order.quad_int user function.
Optimisation will then use the SciPy quadratic integration rather than the
quasi-random Sobol'
integration.
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=26022&r1=26021&r2=26022&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Wed Sep 24
18:51:21 2014
@@ -151,7 +151,10 @@
# The numerical optimisation settings.
opt = self.opt_mc
- self.sobol_setup(opt.get_min_sobol_info(0))
+ if opt.get_min_quad_int(0):
+ self.interpreter.frame_order.quad_int(True)
+ else:
+ self.sobol_setup(opt.get_min_sobol_info(0))
# Monte Carlo simulations.
self.interpreter.monte_carlo.setup(number=self.mc_sim_num)
@@ -241,7 +244,10 @@
pass
# The numerical optimisation settings.
- self.sobol_setup(opt.get_min_sobol_info(i))
+ if opt.get_min_quad_int(i):
+ self.interpreter.frame_order.quad_int(True)
+ else:
+ 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))
@@ -628,7 +634,10 @@
self.interpreter.minimise.grid_zoom(level=zoom)
# The numerical optimisation settings.
- self.sobol_setup(opt.get_grid_sobol_info(i))
+ if opt.get_grid_quad_int(i):
+ self.interpreter.frame_order.quad_int(True)
+ else:
+ 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))
@@ -639,7 +648,10 @@
# Minimise (for the PCS data subset and full RDC set).
for i in opt.loop_min():
# The numerical optimisation settings.
- self.sobol_setup(opt.get_min_sobol_info(i))
+ if opt.get_min_quad_int(i):
+ self.interpreter.frame_order.quad_int(True)
+ else:
+ 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))
@@ -660,7 +672,10 @@
if opt != None:
for i in opt.loop_min():
# The numerical optimisation settings.
- self.sobol_setup(opt.get_min_sobol_info(i))
+ if opt.get_min_quad_int(i):
+ self.interpreter.frame_order.quad_int(True)
+ else:
+ 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))
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