Re: r24153 - /branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py -- June 23, 2014 - 09:07

Hi Troels,

In this commit message, you need to also say that you removed the
debugging code committed in the previous commit.  It was really that
previous commit with debugging code that "Shifted the computation of
Rexpo two loops up."

Cheers,

Edward


On 19 June 2014 17:41,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Thu Jun 19 17:41:49 2014
> New Revision: 24153
>
> URL: http://svn.gna.org/viewcvs/relax?rev=24153&view=rev
> Log:
> Shifted the computation of Rexpo two loops up.
>
> 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_3d.py
>
> Modified: branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py?rev=24153&r1=24152&r2=24153&view=diff
> ==============================================================================
> --- branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py (original)
> +++ branches/disp_spin_speed/lib/dispersion/ns_cpmg_2site_3d.py Thu Jun 19 
> 17:41:49 2014
> @@ -128,21 +128,15 @@
>      # 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 = rcpmg_3d_rankN(R1A=r10a, R1B=r10b, 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.
>          for mi in range(NM):
> -
> -            # Extract the values from the higher dimensional arrays.
> -            R2A_si_mi = r20a[0, si, mi, 0, 0]
> -            R2B_si_mi = r20b[0, si, mi, 0, 0]
> -            dw_si_mi = dw[0, si, mi, 0, 0]
> +            # Extract number of points.
>              num_points_si_mi = int(num_points[0, si, mi, 0])
> -
> -            # The matrix R that contains all the contributions to the 
> evolution, i.e. relaxation, exchange and chemical shift evolution.
> -            R = rcpmg_3d(R1A=r10a, R1B=r10b, R2A=R2A_si_mi, R2B=R2B_si_mi, 
> pA=pA, pB=pB, dw=dw_si_mi, k_AB=k_AB, k_BA=k_BA)
>
>              # Loop over the time points, back calculating the R2eff values.
>              for di in range(num_points_si_mi):
> @@ -156,22 +150,9 @@
>                  Mint = M0
>
>                  # This matrix is a propagator that will evolve the 
> magnetization with the matrix R for a delay tcp.
> -                R_tcp = R*tcp_si_mi_di
>                  R_mat_i = R_mat[0, si, mi, 0, di]
>
> -                # Test if they are equal.
> -                diff = R_tcp - R_mat_i
> -                if abs(sum(diff)) > 1.e-14:
> -                    import sys
> -                    print "oh no"
> -                    print R_tcp
> -                    print R_mat_i
> -                    print diff
> -                    print abs(sum(diff))
> -                    print si, mi, di
> -                    sys.exit()
> -
> -                Rexpo = matrix_exponential(R_tcp)
> +                Rexpo = matrix_exponential(R_mat_i)
>
>                  # The essential evolution matrix.
>                  # This is the first round.
>
>
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