r24463 - /branches/frame_order_cleanup/target_functions/frame_order.py -- July 05, 2014 - 19:06

Author: bugman
Date: Sat Jul  5 19:06:09 2014
New Revision: 24463

URL: http://svn.gna.org/viewcvs/relax?rev=24463&view=rev
Log:
Converted all frame order target function data structures to float64.

This affects the vector data structures used for the PCS numeric integration. 
 The float32
structures added for speed do not actually increase the speed.  For the 
double rotor model, 10
target function calls took the pcs_pivot_motion_double_rotor() function 
44.936 seconds using float32
and 44.105 seconds using all float64.  The cumulative time is also longer.  
This must be because
other parts are float64, and therefore type conversions are happening during 
target function calls.


Modified:
    branches/frame_order_cleanup/target_functions/frame_order.py

Modified: branches/frame_order_cleanup/target_functions/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/frame_order.py?rev=24463&r1=24462&r2=24463&view=diff
==============================================================================
--- branches/frame_order_cleanup/target_functions/frame_order.py        
(original)
+++ branches/frame_order_cleanup/target_functions/frame_order.py        Sat 
Jul  5 19:06:09 2014
@@ -25,7 +25,7 @@
 # Python module imports.
 from copy import deepcopy
 from math import acos, cos, pi, sin, sqrt
-from numpy import add, array, dot, float32, float64, ones, outer, subtract, 
transpose, uint8, zeros
+from numpy import add, array, dot, float64, ones, outer, subtract, 
transpose, uint8, zeros
 from numpy.linalg import norm
 
 # relax module imports.
@@ -274,8 +274,8 @@
             self.paramag_unit_vect = zeros(atomic_pos.shape, float64)
             self.paramag_dist = zeros(self.num_spins, float64)
             self.pcs_const = zeros((self.num_align, self.num_spins), float64)
-            self.r_pivot_atom = zeros((self.num_spins, 3), float32)
-            self.r_pivot_atom_rev = zeros((self.num_spins, 3), float32)
+            self.r_pivot_atom = zeros((self.num_spins, 3), float64)
+            self.r_pivot_atom_rev = zeros((self.num_spins, 3), float64)
             self.r_ln_pivot = self.pivot - self.paramag_centre
 
             # Set up the paramagnetic constant (without the interatomic 
distance and in Angstrom units).
@@ -1191,7 +1191,7 @@
         m = len(dims)
 
         # Initialise.
-        self.sobol_angles = zeros((n, m), float32)
+        self.sobol_angles = zeros((n, m), float64)
         self.Ri_prime = zeros((n, 3, 3), float64)
         self.Ri2_prime = zeros((n, 3, 3), float64)