Re: r24219 - /branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py -- June 23, 2014

Hi Edward.

I am currently using numpy.save, to save all the structures.

Best



2014-06-23 12:27 GMT+02:00 Edward d'Auvergne <edward@xxxxxxxxxxxxx>:

As before, you could convert this into a unit test.  The easiest way
would be to jump back to this revision and use print statements to
obtain all the values required to set up and execute a unit test.

Regards,

Edward


On 20 June 2014 19:13,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Fri Jun 20 19:13:18 2014
New Revision: 24219

URL: http://svn.gna.org/viewcvs/relax?rev=24219&view=rev
Log:
Inserted check, that newly multi dimensional matrix is equal the old.

It is, to the 13 digit.

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=24219&r1=24218&r2=24219&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 19:13:18 2014

@@ -57,10 +57,10 @@

 # Python module imports.
 from math import atan2, cos, log, sin
-from numpy import dot
+from numpy import dot, sum

 # relax module imports.
-from lib.dispersion.ns_matrices import rr1rho_3d_3site
+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

@@ -124,6 +124,9 @@
     # Extract shape of experiment.
     NE, NS, NM, NO = num_points.shape

+    # 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)

+
     # Loop over spins.
     for si in range(NS):
         # Loop over the spectrometer frequencies.
@@ -159,6 +162,13 @@
                     # The matrix that contains all the contributions to

the evolution, i.e. relaxation, exchange and chemical shift evolution.

                     rr1rho_3d_3site(matrix=matrix, R1=r1_i,

r1rho_prime=r1rho_prime_i[j], pA=pA, pB=pB, pC=pC, wA=dA, wB=dB, wC=dC,
w1=spin_lock_fields_i[j], k_AB=k_AB, k_BA=k_BA, k_BC=k_BC, k_CB=k_CB,
k_AC=k_AC, k_CA=k_CA)


+                    R_mat_i = R_mat[0, si, mi, oi]
+                    diff = matrix*relax_time_i[j] - R_mat_i
+                    if abs(sum(diff)) > 1e-12:
+                        print abs(sum(diff))
+                        print asd
+
+
                     # The following lines rotate the magnetization

previous to spin-lock into the weff frame.

                     theta = atan2(spin_lock_fields_i[j], dA)
                     M0[0] = sin(theta)    # The A state initial X

magnetisation.



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Re: r24219 - /branches/disp_spin_speed/lib/dispersion/ns_r1rho_3site.py

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