r23258 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/generate_base.py -- May 20, 2014 - 13:57

Author: bugman
Date: Tue May 20 13:57:31 2014
New Revision: 23258

URL: http://svn.gna.org/viewcvs/relax?rev=23258&view=rev
Log:
Large increase in accuracy of the RDC and PCS averaging.

This is for the CaM frame order test data generation base script.  By summing 
the RDCs and PCSs into
1D numpy.float128 arrays (for this, a 64-bit system is required), and then 
dividing by N at the end,
the average  value can be calculated with a much higher accuracy.  As N 
becomes larger, the
numerical averaging introduces greater and greater amounts of truncation 
artifacts.  So this change
alleviates this.

This change is what r23252 should have been.

Modified:
    
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/generate_base.py

Modified: 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/generate_base.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/generate_base.py?rev=23258&r1=23257&r2=23258&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/generate_base.py
        (original)
+++ 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/generate_base.py
        Tue May 20 13:57:31 2014
@@ -31,7 +31,7 @@
 import sys
 
 # relax module imports.
-from lib.check_types import is_float
+from lib.check_types import float128, is_float
 from lib.frame_order.format import print_frame_order_2nd_degree
 from lib.geometry.angles import wrap_angles
 from lib.geometry.coord_transform import cartesian_to_spherical
@@ -136,10 +136,10 @@
             if not hasattr(spin, 'pos'):
                 continue
 
-            # Initialise the PCS structure.
+            # Initialise the PCS structure (as a 1D numpy.float128 array for 
speed and minimising truncation artifacts).
             spin.pcs = {}
             for tag in self._tensors:
-                spin.pcs[tag] = 0.0
+                spin.pcs[tag] = zeros(1, float128)
 
             # Pack the spin containers and positions.
             spins.append(spin)
@@ -195,7 +195,7 @@
 
                 # Store the values.
                 for j in range(len(spins)):
-                    spins[j].pcs[self._tensors[i]] += pcss[j, j]
+                    spins[j].pcs[self._tensors[i]][0] += pcss[j, j]
 
         # Print out.
         sys.stdout.write('\n\n')
@@ -207,7 +207,7 @@
         for tag in self._tensors:
             # Average.
             for spin in spin_loop():
-                spin.pcs[tag] = spin.pcs[tag] / self.N
+                spin.pcs[tag] = spin.pcs[tag][0] / self.N
 
             # Save.
             self.interpreter.pcs.write(align_id=tag, file='pcs_%s.txt'%tag, 
dir=self.save_path, force=True)
@@ -235,10 +235,10 @@
             if not hasattr(interatom, 'vector'):
                 continue
 
-            # Initialise the RDC structure.
+            # Initialise the RDC structure (as a 1D numpy.float128 array for 
speed and minimising truncation artifacts).
             interatom.rdc = {}
             for tag in self._tensors:
-                interatom.rdc[tag] = 0.0
+                interatom.rdc[tag] = zeros(1, float128)
 
             # Pack the interatomic containers and vectors.
             interatoms.append(interatom)
@@ -299,7 +299,7 @@
 
                 # Store the values.
                 for j in range(len(interatoms)):
-                    interatoms[j].rdc[self._tensors[i]] += rdcs[j, j]
+                    interatoms[j].rdc[self._tensors[i]][0] += rdcs[j, j]
 
             # The frame order matrix component.
             self.daeg += kron_prod(total_R, total_R)
@@ -321,7 +321,7 @@
         for tag in self._tensors:
             # Average.
             for interatom in interatomic_loop():
-                interatom.rdc[tag] = interatom.rdc[tag] / self.N
+                interatom.rdc[tag] = interatom.rdc[tag][0] / self.N
 
             # Save.
             self.interpreter.rdc.write(align_id=tag, file='rdc_%s.txt'%tag, 
dir=self.save_path, force=True)