Again, this should not be committed. Can these checks, that you later
delete, be converted into unit tests? That would be of huge benefit
for future developers who would like to further optimise the code.
Cheers,
Edward
On 20 June 2014 08:11, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Fri Jun 20 08:11:49 2014
New Revision: 24176
URL: http://svn.gna.org/viewcvs/relax?rev=24176&view=rev
Log:
Insert check, that the newly created multidimensional matrix is the same.
They are, but only to the fifth 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_cpmg_2site_star.py
Modified: branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_star.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_star.py?rev=24176&r1=24175&r2=24176&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_star.py
(original)
+++ branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_star.py
Fri Jun 20 08:11:49 2014
@@ -62,6 +62,7 @@
# relax module imports.
from lib.float import isNaN
+from lib.dispersion.ns_matrices import rcpmg_star_rankN
from lib.linear_algebra.matrix_exponential import matrix_exponential
from lib.linear_algebra.matrix_power import square_matrix_power
@@ -137,6 +138,9 @@
# 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, cR2_mat, Rr_mat, Rex_mat, RCS_mat =
rcpmg_star_rankN(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.
@@ -170,7 +174,32 @@
r20a_si_mi_di = r20a[0, si, mi, 0, di]
# This matrix is a propagator that will evolve the
magnetization with the matrix R for a delay tcp.
- eR_tcp = matrix_exponential(R*tcp_si_mi_di)
+ R_tcp = R*tcp_si_mi_di
+ R_mat_i = R_mat[0, si, mi, 0, di]
+
+ # Insert check
+ diff = R_tcp.real -R_mat_i.real
+ if sum(diff) > 1.0e-5:
+ print sum(diff)
+ print "Rr_mat"
+ print Rr*tcp_si_mi_di
+ print Rr_mat[0, si, mi, 0, di]
+ print "RCS_mat"
+ print RCS*tcp_si_mi_di
+ print RCS_mat[0, si, mi, 0, di]
+ print "Rex_mat"
+ print Rex*tcp_si_mi_di
+ print Rex_mat[0, si, mi, 0, di]
+ print "R_mat"
+ print R*tcp_si_mi_di
+ print R_mat[0, si, mi, 0, di]
+ print "cR2_mat"
+ print cR2*tcp_si_mi_di
+ print cR2_mat[0, si, mi, 0, di]
+ print tcp_si_mi_di - tcp[0, si, mi, 0, di]
+ print asd
+
+ eR_tcp = matrix_exponential(R_tcp)
# This is the propagator for an element of [delay tcp;
180 deg pulse; 2 times delay tcp; 180 deg pulse; delay tau], i.e. for 2
times tau-180-tau.
prop_2 = dot(dot(eR_tcp,
matrix_exponential(cR2*tcp_si_mi_di)), eR_tcp)
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Re: r24176 - /branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_star.py