r24153 - /branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py -- June 19, 2014 - 17:41

Author: tlinnet
Date: Thu Jun 19 17:41:49 2014
New Revision: 24153

URL: http://svn.gna.org/viewcvs/relax?rev=24153&view=rev
Log:
Shifted the computation of Rexpo two loops up.

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_cpmg_2site_3d.py

Modified: branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py?rev=24153&r1=24152&r2=24153&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py (original)
+++ branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py Thu Jun 19 
17:41:49 2014
@@ -128,21 +128,15 @@
     # Extract the total numbers of experiments, number of spins, number of 
magnetic field strength, number of offsets, maximum number of dispersion 
point.
     NE, NS, NM, NO, ND = back_calc.shape
 
+    # The matrix R that contains all the contributions to the evolution, 
i.e. relaxation, exchange and chemical shift evolution.
     R_mat = rcpmg_3d_rankN(R1A=r10a, R1B=r10b, R2A=r20a, R2B=r20b, pA=pA, 
pB=pB, dw=dw, k_AB=k_AB, k_BA=k_BA, tcp=tcp)
 
     # Loop over the spins
     for si in range(NS):
         # Loop over the spectrometer frequencies.
         for mi in range(NM):
-
-            # Extract the values from the higher dimensional arrays.
-            R2A_si_mi = r20a[0, si, mi, 0, 0]
-            R2B_si_mi = r20b[0, si, mi, 0, 0]
-            dw_si_mi = dw[0, si, mi, 0, 0]
+            # Extract number of points.
             num_points_si_mi = int(num_points[0, si, mi, 0])
-
-            # The matrix R that contains all the contributions to the 
evolution, i.e. relaxation, exchange and chemical shift evolution.
-            R = rcpmg_3d(R1A=r10a, R1B=r10b, R2A=R2A_si_mi, R2B=R2B_si_mi, 
pA=pA, pB=pB, dw=dw_si_mi, k_AB=k_AB, k_BA=k_BA)
 
             # Loop over the time points, back calculating the R2eff values.
             for di in range(num_points_si_mi):
@@ -156,22 +150,9 @@
                 Mint = M0
 
                 # This matrix is a propagator that will evolve the 
magnetization with the matrix R for a delay tcp.
-                R_tcp = R*tcp_si_mi_di
                 R_mat_i = R_mat[0, si, mi, 0, di]
 
-                # Test if they are equal.
-                diff = R_tcp - R_mat_i
-                if abs(sum(diff)) > 1.e-14:
-                    import sys
-                    print "oh no"
-                    print R_tcp
-                    print R_mat_i
-                    print diff
-                    print abs(sum(diff))
-                    print si, mi, di
-                    sys.exit()
-
-                Rexpo = matrix_exponential(R_tcp)
+                Rexpo = matrix_exponential(R_mat_i)
 
                 # The essential evolution matrix.
                 # This is the first round.