r17943 - in /branches/frame_order_testing/maths_fns/frame_order: __init__.py pseudo_ellipse.py -- October 31, 2012 - 15:57

Author: bugman
Date: Wed Oct 31 15:57:32 2012
New Revision: 17943

URL: http://svn.gna.org/viewcvs/relax?rev=17943&view=rev
Log:
Fixes for the pseudo-ellipse frame order model when running in 
multi-processor mode.

Previously the back-calculated PCS data was not being returned from the 
slaves, causing the
chi-squared value to be a fixed value as the real values were always compared 
to zero.


Modified:
    branches/frame_order_testing/maths_fns/frame_order/__init__.py
    branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py

Modified: branches/frame_order_testing/maths_fns/frame_order/__init__.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order/__init__.py?rev=17943&r1=17942&r2=17943&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order/__init__.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order/__init__.py Wed Oct 31 
15:57:32 2012
@@ -54,7 +54,7 @@
 from maths_fns.rotation_matrix import euler_to_R_zyz
 from maths_fns.rotation_matrix import two_vect_to_R
 from maths_fns.rdc import rdc_tensor
-from multi import Processor_box
+from multi import fetch_data, Processor_box
 from physical_constants import pcs_constant
 from relax_errors import RelaxError
 
@@ -64,7 +64,7 @@
 
     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, dip_const=None, pcs=None, pcs_errors=None, pcs_weights=None, 
atomic_pos=None, temp=None, frq=None, paramag_centre=zeros(3), 
scaling_matrix=None, num_int_pts=500, pivot=zeros(3), 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.
         @type model:                str
         @keyword init_params:       The initial parameter values.
@@ -294,7 +294,7 @@
         # The quasi-random integration via the multi-processor.
         if not quad_int and self.pcs_flag_sum and model not in ['rigid']:
             # Get the Processor box singleton (it contains the Processor 
instance) and alias the Processor.
-            processor_box = Processor_box() 
+            processor_box = Processor_box()
             self.processor = processor_box.processor
 
             # The Sobol' sequence data and target function aliases 
(quasi-random integration).
@@ -1215,6 +1215,9 @@
             # Wait for completion.
             self.processor.run_queue()
 
+            # Get the PCS values.
+            self.pcs_theta = fetch_data('pcs_theta')
+
             # Calculate the PCS and error.
             num = data.num_pts
             for i in range(len(self.pcs_theta)):

Modified: branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py?rev=17943&r1=17942&r2=17943&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py 
(original)
+++ branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py Wed 
Oct 31 15:57:32 2012
@@ -34,7 +34,7 @@
 # relax module imports.
 from maths_fns.frame_order.matrix_ops import pcs_pivot_motion_full, 
pcs_pivot_motion_full_qrint, rotate_daeg
 from maths_fns.frame_order.pec import pec
-from multi import Memo, Result_command, Slave_command
+from multi import fetch_data_store, Memo, Result_command, Slave_command
 
 
 def compile_1st_matrix_pseudo_ellipse(matrix, theta_x, theta_y, sigma_max):
@@ -689,6 +689,11 @@
         self.num_pts = num_pts
         self.pcs_theta = pcs_theta
 
+        # Remove the old PCS data from the data store (required for the 
uniprocessor).
+        data_store = fetch_data_store()
+        if hasattr(data_store, 'pcs_theta'):
+            del data_store.pcs_theta
+
 
     def run(self, processor, memo):
         """The process the partial PCS calculation.
@@ -702,6 +707,16 @@
         # Store the number of points in the data container.
         memo.data.num_pts += self.num_pts
 
+        # Get the master processor data store (this is running on the 
master!).
+        data_store = fetch_data_store()
+
+        # Place the PCS data into the store, if not already there.
+        if not hasattr(data_store, 'pcs_theta'):
+            data_store.pcs_theta = self.pcs_theta
+
+        # Otherwise sum the data.
+        else:
+            data_store.pcs_theta += self.pcs_theta
 
 
 class Slave_command_pcs_pseudo_ellipse_qrint(Slave_command):