r24221 - /branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py -- June 20, 2014 - 19:44

Author: tlinnet
Date: Fri Jun 20 19:44:02 2014
New Revision: 24221

URL: http://svn.gna.org/viewcvs/relax?rev=24221&view=rev
Log:
Moved the calculation of the matrix exponential out of the for loops for ns 
r1rho 3site.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion 
models for Clustered analysis.

Modified:
    branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py

Modified: branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py?rev=24221&r1=24220&r2=24221&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py   (original)
+++ branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py   Fri Jun 20 
19:44:02 2014
@@ -62,7 +62,7 @@
 # relax module imports.
 from lib.dispersion.ns_matrices import rr1rho_3d_3site, rr1rho_3d_3site_rankN
 from lib.float import isNaN
-from lib.linear_algebra.matrix_exponential import matrix_exponential
+from lib.linear_algebra.matrix_exponential import matrix_exponential, 
matrix_exponential_rankN
 
 
 def ns_r1rho_3site(M0=None, matrix=None, r1rho_prime=None, omega=None, 
offset=None, r1=0.0, pA=None, pB=None, dw_AB=None, dw_AC=None, kex_AB=None, 
kex_BC=None, kex_AC=None, spin_lock_fields=None, relax_time=None, 
inv_relax_time=None, back_calc=None, num_points=None):
@@ -127,6 +127,9 @@
     # The matrix that contains all the contributions to the evolution, i.e. 
relaxation, exchange and chemical shift evolution.
     R_mat = rr1rho_3d_3site_rankN(R1=r1, r1rho_prime=r1rho_prime, pA=pA, 
pB=pB, pC=pC, dw_AB=dw_AB, dw_AC=dw_AC, omega=omega, offset=offset, 
w1=spin_lock_fields, k_AB=k_AB, k_BA=k_BA, k_BC=k_BC, k_CB=k_CB, k_AC=k_AC, 
k_CA=k_CA, relax_time=relax_time)
 
+    # This matrix is a propagator that will evolve the magnetization with 
the matrix R.
+    Rexpo_mat = matrix_exponential_rankN(R_mat)
+
     # Loop over spins.
     for si in range(NS):
         # Loop over the spectrometer frequencies.
@@ -146,13 +149,11 @@
                     M0[0] = sin(theta)    # The A state initial X 
magnetisation.
                     M0[2] = cos(theta)    # The A state initial Z 
magnetisation.
 
-                    R_mat_j = R_mat[0, si, mi, oi, j]
-
                     # This matrix is a propagator that will evolve the 
magnetization with the matrix R.
-                    Rexpo = matrix_exponential(R_mat_j)
+                    Rexpo_j = Rexpo_mat[0, si, mi, oi, j]
 
                     # Magnetization evolution.
-                    MA = dot(M0, dot(Rexpo, M0))
+                    MA = dot(M0, dot(Rexpo_j, M0))
 
                     # The next lines calculate the R1rho using a two-point 
approximation, i.e. assuming that the decay is mono-exponential.
                     if MA <= 0.0 or isNaN(MA):