Re: r24157 - /branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py -- June 23, 2014

Hi Troels,

Again such tests should not be added to the repository.  What you are
doing here is perfectly suited to being added as a unit test, and that
would have future benefits for the stability of the code.  So if you
would like to check how a function performs as you change it, please
try to create a quick unit test instead.

Cheers,

Edward



On 19 June 2014 17:42,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Thu Jun 19 17:42:02 2014
New Revision: 24157

URL: http://svn.gna.org/viewcvs/relax?rev=24157&view=rev
Log:
Inserted intermediate step, to check if the matrix propagator to evolve the 
magnetization is equal
when done for lower dimensional data of shape [7][7] and higher dimensional 
data of shape [NE][NS][NM][NO][ND][7][7].

A short example is shown at the wiki:
http://wiki.nmr-relax.com/Numpy_linalg#Ellipsis_broadcasting_in_numpy.einsum

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=24157&r1=24156&r2=24157&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 
17:42:02 2014
@@ -62,7 +62,7 @@
 # relax module imports.
 from lib.dispersion.ns_matrices import rcpmg_3d, rcpmg_3d_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 r2eff_ns_cpmg_2site_3D(r180x=None, M0=None, r10a=0.0, r10b=0.0, 
r20a=None, r20b=None, pA=None, dw=None, dw_orig=None, kex=None, 
inv_tcpmg=None, tcp=None, back_calc=None, num_points=None, power=None):
@@ -131,8 +131,9 @@
     # 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)

-    # Holds the Rexpo.
-    Rexpo_mat = R_mat * 0.0
+    # This matrix is a propagator that will evolve the magnetization with 
the matrix R for a delay tcp.
+    Rexpo_mat = matrix_exponential_rankN(R_mat)
+
     # Loop over the spins
     for si in range(NS):
         # Loop over the spectrometer frequencies.
@@ -148,14 +149,17 @@

                 # Store the Rexpo.  Is it not possible to find the matrix 
exponential of higher dimensional data?
                 Rexpo = matrix_exponential(R_mat_i)
-                Rexpo_mat[0, si, mi, 0, di] = Rexpo
+                Rexpo_t = Rexpo_mat[0, si, mi, 0, di]
+
+                diff = Rexpo - Rexpo_t
+                if abs(sum(diff)) > 1e-15:
+                    print abs(sum(diff))
+                    import sys
+                    sys.exit()

     # Initial magnetisation.
     Mint_mat =  tile(M0[None, None, None, None, None, :, None], (NE, NS, 
NM, NO, ND, 1, 1) )
     r180x_mat = tile(r180x[None, None, None, None, None, :, :], (NE, NS, 
NM, NO, ND, 1, 1) )
-    #print Mint.shape
-    #print r180x_mat.shape
-    #print Rexpo_mat.shape

     # Loop over the spins
     for si in range(NS):


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Re: r24157 - /branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py

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