Author: bugman
Date: Fri Nov 7 16:44:37 2014
New Revision: 26450
URL: http://svn.gna.org/viewcvs/relax?rev=26450&view=rev
Log:
Reverted r24463 as this is needed to conserve memory, especially for a large
number of Sobol' points.
The command used was:
svn merge -r24463:r24462 .
.....
r24463 | bugman | 2014-07-05 19:06:09 +0200 (Sat, 05 Jul 2014) | 9 lines
Changed paths:
M /branches/frame_order_cleanup/target_functions/frame_order.py
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=26450&r1=26449&r2=26450&view=diff
==============================================================================
--- branches/frame_order_cleanup/target_functions/frame_order.py
(original)
+++ branches/frame_order_cleanup/target_functions/frame_order.py Fri Nov
7 16:44:37 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, float64, ones, outer, subtract, swapaxes,
transpose, uint8, zeros
+from numpy import add, array, dot, float32, float64, ones, outer, subtract,
transpose, uint8, zeros
# relax module imports.
from extern.sobol.sobol_lib import i4_sobol_generate
@@ -281,8 +281,8 @@
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), float64)
- self.r_pivot_atom_rev = zeros((self.num_spins, 3), float64)
+ self.r_pivot_atom = zeros((self.num_spins, 3), float32)
+ self.r_pivot_atom_rev = zeros((self.num_spins, 3), float32)
self.r_ln_pivot = self.pivot - self.paramag_centre
# Set up the paramagnetic constant (without the interatomic
distance and in Angstrom units).
@@ -2030,7 +2030,7 @@
# Initialise.
sobol_data.model = self.model
sobol_data.total_num = total_num
- sobol_data.sobol_angles = zeros((m, total_num), float64)
+ sobol_data.sobol_angles = zeros((m, total_num), float32)
sobol_data.Ri_prime = zeros((total_num, 3, 3), float64)
sobol_data.Ri2_prime = zeros((total_num, 3, 3), float64)
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