Re: r23229 - /branches/disp_speed/lib/dispersion/dpl94.py -- May 19, 2014 - 10:28

Hi Troels,

Again here you should try the trick I mentioned at
http://thread.gmane.org/gmane.science.nmr.relax.scm/20966 to avoid
numpy warnings.

Regards,

Edward



On 19 May 2014 03:20,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Mon May 19 03:20:56 2014
> New Revision: 23229
>
> URL: http://svn.gna.org/viewcvs/relax?rev=23229&view=rev
> Log:
> Speed-up of model DPL94.
>
> task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.
>
> Change in speed is:
>
> test_dpl94_data_to_dpl94
> 19.412s -> 4.427s
>
> Modified:
>     branches/disp_speed/lib/dispersion/dpl94.py
>
> Modified: branches/disp_speed/lib/dispersion/dpl94.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/dpl94.py?rev=23229&r1=23228&r2=23229&view=diff
> ==============================================================================
> --- branches/disp_speed/lib/dispersion/dpl94.py (original)
> +++ branches/disp_speed/lib/dispersion/dpl94.py Mon May 19 03:20:56 2014
> @@ -63,7 +63,7 @@
>  """
>
>  # Python module imports.
> -from math import cos, sin
> +from numpy import array, cos, isfinite, sin, sum
>
>
>  def r1rho_DPL94(r1rho_prime=None, phi_ex=None, kex=None, theta=None, 
> R1=0.0, spin_lock_fields2=None, back_calc=None, num_points=None):
> @@ -93,27 +93,24 @@
>      # Repetitive calculations (to speed up calculations).
>      kex2 = kex**2
>
> -    # Loop over the dispersion points, back calculating the R1rho values.
> +    # The non-Rex factors.
> +    sin_theta2 = sin(theta)**2
> +    R1_R2 = R1 * cos(theta)**2  +  r1rho_prime * sin_theta2
> +
> +    # The numerator.
> +    numer = sin_theta2 * phi_ex * kex
> +
> +    # Denominator.
> +    denom = kex2 + spin_lock_fields2
> +
> +    # R1rho calculation.
> +    R1rho = R1_R2 + numer / denom
> +
> +    # Catch errors, taking a sum over array is the fastest way to check for
> +    # +/- inf (infinity) and nan (not a number).
> +    if not isfinite(sum(R1rho)):
> +        R1rho = array([1e100]*num_points)
> +
> +    # Parse back the value to update the back_calc class object.
>      for i in range(num_points):
> -        # The non-Rex factors.
> -        sin_theta2 = sin(theta[i])**2
> -        R1_R2 = R1 * cos(theta[i])**2  +  r1rho_prime * sin_theta2
> -
> -        # The numerator.
> -        numer = sin_theta2 * phi_ex * kex
> -
> -        # Catch zeros (to avoid pointless mathematical operations).
> -        if numer == 0.0:
> -            back_calc[i] = R1_R2
> -            continue
> -
> -        # Denominator.
> -        denom = kex2 + spin_lock_fields2[i]
> -
> -        # Avoid divide by zero.
> -        if denom == 0.0:
> -            back_calc[i] = 1e100
> -            continue
> -
> -        # R1rho calculation.
> -        back_calc[i] = R1_R2 + numer / denom
> +        back_calc[i] = R1rho[i]
>
>
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