r15291 - in /branches/frame_order_testing: maths_fns/frame_order.py specific_fns/frame_order.py -- February 02, 2012 - 17:04

Author: bugman
Date: Thu Feb  2 17:04:32 2012
New Revision: 15291

URL: http://svn.gna.org/viewcvs/relax?rev=15291&view=rev
Log:
Changed the mcint flag to the quad_int flag.

This is a variable of the frame order data pipes, and is used to switch 
numerical optimisation techniques.


Modified:
    branches/frame_order_testing/maths_fns/frame_order.py
    branches/frame_order_testing/specific_fns/frame_order.py

Modified: branches/frame_order_testing/maths_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order.py?rev=15291&r1=15290&r2=15291&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order.py Thu Feb  2 17:04:32 
2012
@@ -50,7 +50,7 @@
 class Frame_order:
     """Class containing the target function of the optimisation of Frame 
Order matrix components."""
 
-    def __init__(self, model=None, init_params=None, full_tensors=None, 
full_in_ref_frame=None, rdcs=None, rdc_errors=None, rdc_weights=None, 
rdc_vect=None, rdc_const=None, pcs=None, pcs_errors=None, pcs_weights=None, 
pcs_atoms=None, temp=None, frq=None, paramag_centre=None, 
scaling_matrix=None, num_int_pts=500, pivot=None, pivot_opt=False, 
mcint=True):
+    def __init__(self, model=None, init_params=None, full_tensors=None, 
full_in_ref_frame=None, rdcs=None, rdc_errors=None, rdc_weights=None, 
rdc_vect=None, rdc_const=None, pcs=None, pcs_errors=None, pcs_weights=None, 
pcs_atoms=None, temp=None, frq=None, paramag_centre=None, 
scaling_matrix=None, num_int_pts=500, pivot=None, pivot_opt=False, 
quad_int=True):
         """Set up the target functions for the Frame Order theories.
         
         @keyword model:             The name of the Frame Order model.
@@ -93,8 +93,8 @@
         @type pivot:                numpy rank-1, 3D array or None
         @keyword pivot_opt:         A flag which if True will allow the 
pivot point of the motion to be optimised.
         @type pivot_opt:            bool
-        @keyword mcint:             A flag which if True will activate the 
rough Monte Carlo numerical integration rather than the scipy.integrate 
quad(), dblquad() and tplquad() integration methods.
-        @type mcint:                bool
+        @keyword quad_int:          A flag which if True will perform high 
precision numerical integration via the scipy.integrate quad(), dblquad() and 
tplquad() integration methods rather than the rough quasi-random numerical 
integration.
+        @type quad_int:             bool
         """
 
         # Model test.
@@ -271,7 +271,7 @@
             self.d2rdc_theta = zeros((self.total_num_params, 
self.total_num_params, self.num_align, self.num_rdc), float64)
 
         # The Sobol' sequence data and target function aliases (quasi-random 
integration).
-        if mcint:
+        if not quad_int:
             if model == 'pseudo-ellipse':
                 self.create_sobol_data(n=self.num_int_pts, dims=['theta', 
'phi', 'sigma'])
                 self.func = self.func_pseudo_ellipse_qrint

Modified: branches/frame_order_testing/specific_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/frame_order.py?rev=15291&r1=15290&r2=15291&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/frame_order.py (original)
+++ branches/frame_order_testing/specific_fns/frame_order.py Thu Feb  2 
17:04:32 2012
@@ -1004,12 +1004,12 @@
         cdp.params = []
 
         # Scipy quadratic numerical integration.
-        if cdp.model in ['rotor']:
-            cdp.mcint = False
-
-        # Simple Monte Carlo integration.
+        if cdp.model in []:
+            cdp.quad_int = True
+
+        # Quasi-random numerical integration.
         else:
-            cdp.mcint = True
+            cdp.quad_int = False
 
         # Update the model.
         self._update_model()
@@ -1130,7 +1130,7 @@
             cdp.num_int_pts = 200000
 
         # Set up the optimisation function.
-        target = frame_order.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, rdc_const=rdc_const, pcs=pcs, 
pcs_errors=pcs_err, pcs_weights=pcs_weight, pcs_atoms=pcs_atoms, temp=temp, 
frq=frq, paramag_centre=paramag_centre, scaling_matrix=scaling_matrix, 
pivot=pivot, pivot_opt=pivot_opt, num_int_pts=cdp.num_int_pts, 
mcint=cdp.mcint)
+        target = frame_order.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, rdc_const=rdc_const, pcs=pcs, 
pcs_errors=pcs_err, pcs_weights=pcs_weight, pcs_atoms=pcs_atoms, temp=temp, 
frq=frq, paramag_centre=paramag_centre, scaling_matrix=scaling_matrix, 
pivot=pivot, pivot_opt=pivot_opt, num_int_pts=cdp.num_int_pts, 
quad_int=cdp.quad_int)
 
         # Return the data.
         return target, param_vector, data_types, scaling_matrix