Re: r22438 - /trunk/specific_analyses/relax_disp/disp_data.py -- March 07, 2014 - 15:53

Here I would recommend listing the dimensions for w_e in the docstring
for the return value.  That allows future users of the method to know
what the structure of w_e they should expect.

Cheers,

Edward


On 7 March 2014 13:21,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Fri Mar  7 13:21:30 2014
> New Revision: 22438
>
> URL: http://svn.gna.org/viewcvs/relax?rev=22438&view=rev
> Log:
> Made specific_analysis.relax_disp.return_offset_data return "w_eff" - the 
> effective field in rotating frame in rad/s.
>
> Regarding sr #3124, (https://gna.org/support/index.php?3124) - Grace graphs 
> production for R1rho analysis with R2_eff as function of Omega_eff.
>
> Modified:
>     trunk/specific_analyses/relax_disp/disp_data.py
>
> Modified: trunk/specific_analyses/relax_disp/disp_data.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/disp_data.py?rev=22438&r1=22437&r2=22438&view=diff
> ==============================================================================
> --- trunk/specific_analyses/relax_disp/disp_data.py     (original)
> +++ trunk/specific_analyses/relax_disp/disp_data.py     Fri Mar  7 13:21:30 
> 2014
> @@ -2686,7 +2686,7 @@
>      @type field_count:      int
>      @keyword fields:        The spin-lock field strengths to use instead 
> of the user loaded values - to enable interpolation.  The dimensions are 
> {Ei, Mi}.
>      @type fields:           rank-2 list of floats
> -    @return:                The numpy array structures of the chemical 
> shifts in rad/s {Ei, Si, Mi}, spin-lock offsets in rad/s {Ei, Si, Mi, Oi}, 
> rotating frame tilt angles {Ei, Si, Mi, Oi, Di} and the average resonance 
> offset in the rotating frame {Ei, Si, Mi, Oi, Di} in rad/s.
> +    @return:                The numpy array structures of the chemical 
> shifts in rad/s {Ei, Si, Mi}, spin-lock offsets in rad/s {Ei, Si, Mi, Oi}, 
> rotating frame tilt angles {Ei, Si, Mi, Oi, Di}, the average resonance 
> offset in the rotating frame {Ei, Si, Mi, Oi, Di} in rad/s and the 
> effective field in rotating frame in rad/s.
>      @rtype:                 rank-3 list of floats, rank-4 list of floats, 
> rank-5 list of floats
>      """
>
> @@ -2703,25 +2703,30 @@
>      offsets = []
>      theta = []
>      Domega = []
> +    w_e = []
>      for exp_type, ei in loop_exp(return_indices=True):
>          shifts.append([])
>          offsets.append([])
>          theta.append([])
>          Domega.append([])
> +        w_e.append([])
>          for si in range(spin_num):
>              shifts[ei].append([])
>              offsets[ei].append([])
>              theta[ei].append([])
>              Domega[ei].append([])
> +            w_e[ei].append([])
>              for frq, mi in loop_frq(return_indices=True):
>                  shifts[ei][si].append(None)
>                  offsets[ei][si].append([])
>                  theta[ei][si].append([])
>                  Domega[ei][si].append([])
> +                w_e[ei][si].append([])
>                  for offset, oi in loop_offset(exp_type=exp_type, frq=frq, 
> return_indices=True):
>                      offsets[ei][si][mi].append(None)
>                      theta[ei][si][mi].append([])
>                      Domega[ei][si][mi].append([])
> +                    w_e[ei][si][mi].append([])
>
>      # Assemble the data.
>      data_flag = False
> @@ -2817,6 +2822,10 @@
>                  else:
>                      theta[ei][si][mi][oi].append(atan(omega1 / 
> Delta_omega))
>
> +                # Calculate effective field in rotating frame
> +                w_eff = sqrt( Delta_omega*Delta_omega + omega1*omega1 )
> +                w_e[ei][si][mi][oi].append(w_eff)
> +
>          # Increment the spin index.
>          si += 1
>
> @@ -2831,7 +2840,7 @@
>      #            theta[ei][si][mi] = array(theta[ei][si][mi], float64)
>
>      # Return the structures.
> -    return shifts, offsets, theta, Domega
> +    return shifts, offsets, theta, Domega, w_e
>
>
>  def return_param_key_from_data(exp_type=None, frq=0.0, offset=0.0, 
> point=0.0):
>
>
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