Re: r24176 - /branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_star.py -- June 23, 2014 - 10:19

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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