Author: tlinnet Date: Thu Jun 19 20:52:57 2014 New Revision: 24171 URL: http://svn.gna.org/viewcvs/relax?rev=24171&view=rev Log: Moved the costly calculation of the matrix exponential out of for loops. It was the numpy.eig and numpy.inv which was draining power. This speeds up model NS R1rho 2site, by a factor 4X: BEFORE: Single: ncalls tottime percall cumtime percall filename:lineno(function) 1 0.000 0.000 32.552 32.552 <string>:1(<module>) 1 0.002 0.002 32.552 32.552 pf_nsr1rho2site:530(single) Cluster: ncalls tottime percall cumtime percall filename:lineno(function) 1 0.000 0.000 33.307 33.307 <string>:1(<module>) 1 0.008 0.008 33.307 33.307 pf_nsr1rho2site:554(cluster) AFTER: Single: ncalls tottime percall cumtime percall filename:lineno(function) 1 0.000 0.000 8.286 8.286 <string>:1(<module>) 1 0.002 0.002 8.286 8.286 pf_nsr1rho2site:530(single) Cluster: ncalls tottime percall cumtime percall filename:lineno(function) 1 0.000 0.000 8.223 8.223 <string>:1(<module>) 1 0.007 0.007 8.223 8.223 pf_nsr1rho2site:554(cluster) 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=24171&r1=24170&r2=24171&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 20:52:57 2014 @@ -56,7 +56,7 @@ # relax module imports. 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 +from lib.linear_algebra.matrix_exponential import matrix_exponential, matrix_exponential_rankN def ns_r1rho_2site(M0=None, matrix=None, r1rho_prime=None, omega=None, offset=None, r1=0.0, pA=None, dw=None, kex=None, spin_lock_fields=None, relax_time=None, inv_relax_time=None, back_calc=None, num_points=None): @@ -106,6 +106,9 @@ # 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, relax_time=relax_time) + # This matrix is a propagator that will evolve the magnetization with the matrix R. + Rexpo_mat = matrix_exponential_rankN(R_mat) + # Loop over spins. for si in range(NS): # Loop over the spectrometer frequencies. @@ -135,19 +138,16 @@ # Loop over the time points, back calculating the R2eff values. for j in range(num_points_i): - # The matrix that contains all the contributions to the evolution, i.e. relaxation, exchange and chemical shift evolution. - R_mat_i = R_mat[0, si, mi, oi, j] - # 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. M0[2] = cos(theta) # The A state initial Z magnetisation. # This matrix is a propagator that will evolve the magnetization with the matrix R. - Rexpo = matrix_exponential(R_mat_i) + Rexpo_i = Rexpo_mat[0, si, mi, oi, j] # Magnetization evolution. - MA = dot(M0, dot(Rexpo, M0)) + MA = dot(M0, dot(Rexpo_i, M0)) # The next lines calculate the R1rho using a two-point approximation, i.e. assuming that the decay is mono-exponential. if MA <= 0.0 or isNaN(MA):