Author: tlinnet Date: Thu Jun 19 20:17:49 2014 New Revision: 24166 URL: http://svn.gna.org/viewcvs/relax?rev=24166&view=rev Log: Added a check in lib/dispersion/ns_r1hro_2site.py, to see if the newly created multidimensional ns matrix of rank NE][NS][NM][NO][ND][6][6], is equal to the previous [6][6] matrix. It is. 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_2site.py Modified: branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py URL: http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py?rev=24166&r1=24165&r2=24166&view=diff ============================================================================== --- branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py (original) +++ branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py Thu Jun 19 20:17:49 2014 @@ -51,10 +51,10 @@ # 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 +from lib.dispersion.ns_matrices import rr1rho_3d, rr1rho_3d_rankN from lib.float import isNaN from lib.linear_algebra.matrix_exponential import matrix_exponential @@ -103,6 +103,9 @@ # 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_rankN(R1=r1, r1rho_prime=r1rho_prime, pA=pA, pB=pB, dw=dw, omega=omega, offset=offset, w1=spin_lock_fields, k_AB=k_AB, k_BA=k_BA) + # Loop over spins. for si in range(NS): # Loop over the spectrometer frequencies. @@ -135,6 +138,13 @@ # The matrix that contains all the contributions to the evolution, i.e. relaxation, exchange and chemical shift evolution. rr1rho_3d(matrix=matrix, R1=r1_i, r1rho_prime=r1rho_prime_i[j], pA=pA, pB=pB, wA=dA, wB=dB, w1=spin_lock_fields_i[j], k_AB=k_AB, k_BA=k_BA) + R_mat_i = R_mat[0, si, mi, oi, j] + diff = matrix - R_mat_i + if sum(diff) != 0.0: + import sys + sys.exit() + + # 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.