As before, all the dot products of M1, M2, M1* and M2* can also be shifted out of the loops for large speed increases.
Regards, Edward On 20 June 2014 17:42, <[email protected]> wrote: > Author: tlinnet > Date: Fri Jun 20 17:42:56 2014 > New Revision: 24212 > > URL: http://svn.gna.org/viewcvs/relax?rev=24212&view=rev > Log: > Moved the calculation of the matrix exponential out of for loops for ns mmq > 3site mq. > > 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_mmq_3site.py > > Modified: branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py > URL: > http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py?rev=24212&r1=24211&r2=24212&view=diff > ============================================================================== > --- branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py (original) > +++ branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py Fri Jun 20 > 17:42:56 2014 > @@ -62,7 +62,7 @@ > # relax module imports. > from lib.float import isNaN > from lib.dispersion.ns_matrices import rmmq_3site, rmmq_3site_rankN > -from lib.linear_algebra.matrix_exponential import matrix_exponential > +from lib.linear_algebra.matrix_exponential import matrix_exponential, > matrix_exponential_rankN > from lib.linear_algebra.matrix_power import square_matrix_power > > > @@ -150,6 +150,16 @@ > # Z- matrix component. > m2_mat = rmmq_3site_rankN(R20A=R20A, R20B=R20B, R20C=R20C, dw_AB=dw_AB - > dwH_AB, dw_AC=dw_AC - dwH_AC, k_AB=k_AB, k_BA=k_BA, k_BC=k_BC, k_CB=k_CB, > k_AC=k_AC, k_CA=k_CA, tcp=tcp) > > + # The M1 and M2 matrices. > + # Equivalent to D+. > + M1_mat = matrix_exponential_rankN(m1_mat) > + # Equivalent to Z-. > + M2_mat = matrix_exponential_rankN(m2_mat) > + > + # The complex conjugates M1* and M2* > + M1_star_mat = conj(M1_mat) > + M2_star_mat = conj(M2_mat) > + > # Loop over spins. > for si in range(NS): > # Loop over the spectrometer frequencies. > @@ -162,20 +172,24 @@ > # Loop over the time points, back calculating the R2eff > values. > for i in range(num_points_i): > # The M1 and M2 matrices. > - M1 = matrix_exponential(m1_mat[si, mi, oi, i]) # > Equivalent to D+. > - M2 = matrix_exponential(m2_mat[si, mi, oi, i]) # > Equivalent to Z-. > + # Equivalent to D+. > + M1_i = M1_mat[si, mi, oi, i] > + # Equivalent to Z-. > + M2_i = M2_mat[si, mi, oi, i] > > # The complex conjugates M1* and M2* > - M1_star = conj(M1) # Equivalent to D+*. > - M2_star = conj(M2) # Equivalent to Z-*. > + # Equivalent to D+*. > + M1_star_i = M1_star_mat[si, mi, oi, i] > + # Equivalent to Z-*. > + M2_star_i = M2_star_mat[si, mi, oi, i] > > # Repetitive dot products (minimised for speed). > - M1_M2 = dot(M1, M2) > - M2_M1 = dot(M2, M1) > + M1_M2 = dot(M1_i, M2_i) > + M2_M1 = dot(M2_i, M1_i) > M1_M2_M2_M1 = dot(M1_M2, M2_M1) > M2_M1_M1_M2 = dot(M2_M1, M1_M2) > - M1_M2_star = dot(M1_star, M2_star) > - M2_M1_star = dot(M2_star, M1_star) > + M1_M2_star = dot(M1_star_i, M2_star_i) > + M2_M1_star = dot(M2_star_i, M1_star_i) > M1_M2_M2_M1_star = dot(M1_M2_star, M2_M1_star) > M2_M1_M1_M2_star = dot(M2_M1_star, M1_M2_star) > > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
