Hi Ed. I am collecting all your comments into one message.
I have noted: 6) Unit tests of ns matrices are the same for low and high dimensionality. First determine where to store low and high dimensional matrices. 2014-06-23 10:19 GMT+02:00 Edward d'Auvergne <[email protected]>: > 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, <[email protected]> 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) > > > > > > _______________________________________________ > > 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 > _______________________________________________ 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
