Author: bugman
Date: Sun Sep 14 15:38:39 2014
New Revision: 25837
URL: http://svn.gna.org/viewcvs/relax?rev=25837&view=rev
Log:
The frame order count_sobol_points() function is now being called by all of
minimise user functions.
This occurs at the end of the minimise.calculate, minimise.grid_search, and
minimise.execute user
function backends to provide more feedback to the user as to the quality of
the optimisation. To
avoid initialising the target function twice, the count_sobol_points()
function now accepts the
initialised target function as an optional argument.
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/api.py
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
Modified: branches/frame_order_cleanup/specific_analyses/frame_order/api.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/api.py?rev=25837&r1=25836&r2=25837&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/api.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/api.py Sun
Sep 14 15:38:39 2014
@@ -41,7 +41,7 @@
from specific_analyses.api_common import API_common
from specific_analyses.frame_order.checks import check_pivot
from specific_analyses.frame_order.data import domain_moving
-from specific_analyses.frame_order.optimisation import
Frame_order_grid_command, Frame_order_memo, Frame_order_minimise_command,
grid_row, store_bc_data, target_fn_data_setup
+from specific_analyses.frame_order.optimisation import
Frame_order_grid_command, Frame_order_memo, Frame_order_minimise_command,
count_sobol_points, grid_row, store_bc_data, target_fn_data_setup
from specific_analyses.frame_order.parameter_object import Frame_order_params
from specific_analyses.frame_order.parameters import assemble_param_vector,
linear_constraints, param_num, update_model
from specific_analyses.frame_order.variables import MODEL_ISO_CONE_FREE_ROTOR
@@ -140,6 +140,9 @@
# Store the back-calculated data.
store_bc_data(A_5D_bc=target_fn.A_5D_bc,
pcs_theta=target_fn.pcs_theta, rdc_theta=target_fn.rdc_theta)
+
+ # Feedback on the number of integration points used.
+ count_sobol_points(target_fn=target_fn)
# Printout.
print("Chi2: %s" % chi2)
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=25837&r1=25836&r2=25837&view=diff
==============================================================================
---
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
(original)
+++
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
Sun Sep 14 15:38:39 2014
@@ -52,33 +52,39 @@
from target_functions.frame_order import Frame_order
-def count_sobol_points():
+def count_sobol_points(target_fn=None):
"""Count the number of Sobol' points for the current parameter values of
the model.
The count will be stored in the current data pipe and printed out.
+
+
+ @keyword target_fn: The pre-initialised frame order target function
class.
+ @type target_fn: target_functions.frame_order.Frame_order instance
"""
# Printout.
print("Sobol' quasi-random integration point counting for the current
parameter values.")
-
- # Checks.
- if not check_model(escalate=1):
- return
- if not check_parameters(escalate=1):
- return
- if not check_domain(escalate=1):
- return
# Handle the rigid model.
if cdp.model == MODEL_RIGID:
print("\nSobol' quasi-random integration points are not used for the
rigid frame order model.")
return
- # Set up the data structures for the target function.
- param_vector, full_tensors, full_in_ref_frame, rdcs, rdc_err,
rdc_weight, rdc_vect, rdc_const, pcs, pcs_err, pcs_weight, atomic_pos, temp,
frq, paramag_centre, com, ave_pos_pivot, pivot, pivot_opt =
target_fn_data_setup(verbosity=0, unset_fail=True)
-
- # Set up the optimisation target function class.
- target_fn = Frame_order(model=cdp.model, init_params=param_vector,
full_tensors=full_tensors, full_in_ref_frame=full_in_ref_frame, rdcs=rdcs,
rdc_errors=rdc_err, rdc_weights=rdc_weight, rdc_vect=rdc_vect,
dip_const=rdc_const, pcs=pcs, pcs_errors=pcs_err, pcs_weights=pcs_weight,
atomic_pos=atomic_pos, temp=temp, frq=frq, paramag_centre=paramag_centre,
scaling_matrix=None, com=com, ave_pos_pivot=ave_pos_pivot, pivot=pivot,
pivot_opt=pivot_opt, num_int_pts=cdp.num_int_pts)
+ # Set up the target function, if required.
+ if target_fn == None:
+ # Checks.
+ if not check_model(escalate=1):
+ return
+ if not check_parameters(escalate=1):
+ return
+ if not check_domain(escalate=1):
+ return
+
+ # Set up the data structures for the target function.
+ param_vector, full_tensors, full_in_ref_frame, rdcs, rdc_err,
rdc_weight, rdc_vect, rdc_const, pcs, pcs_err, pcs_weight, atomic_pos, temp,
frq, paramag_centre, com, ave_pos_pivot, pivot, pivot_opt =
target_fn_data_setup(verbosity=0, unset_fail=True)
+
+ # Set up the optimisation target function class.
+ target_fn = Frame_order(model=cdp.model, init_params=param_vector,
full_tensors=full_tensors, full_in_ref_frame=full_in_ref_frame, rdcs=rdcs,
rdc_errors=rdc_err, rdc_weights=rdc_weight, rdc_vect=rdc_vect,
dip_const=rdc_const, pcs=pcs, pcs_errors=pcs_err, pcs_weights=pcs_weight,
atomic_pos=atomic_pos, temp=temp, frq=frq, paramag_centre=paramag_centre,
scaling_matrix=None, com=com, ave_pos_pivot=ave_pos_pivot, pivot=pivot,
pivot_opt=pivot_opt, num_int_pts=cdp.num_int_pts)
# The Sobol' sequence dimensions.
if cdp.model in [MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR,
MODEL_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE_FREE_ROTOR]:
@@ -1150,6 +1156,9 @@
# Minimisation.
results = generic_minimise(func=target_fn.func, args=(),
x0=self.param_vector, min_algor=self.min_algor, min_options=self.min_options,
func_tol=self.func_tol, grad_tol=self.grad_tol, maxiter=self.max_iterations,
A=self.A, b=self.b, full_output=True, print_flag=self.verbosity)
+ # Feedback on the number of integration points used.
+ count_sobol_points(target_fn=target_fn)
+
# Create the result command object on the slave to send back to the
master.
processor.return_object(Frame_order_result_command(processor=processor,
memo_id=self.memo_id, results=results, A_5D_bc=target_fn.A_5D_bc,
pcs_theta=target_fn.pcs_theta, rdc_theta=target_fn.rdc_theta,
completed=completed))
r25837 - in /branches/frame_order_cleanup/specific_analyses/frame_order: api.py optimisation.py