Re: r22436 - /trunk/specific_analyses/relax_disp/disp_data.py -- March 07, 2014 - 15:51

Hi Troels,

I was just wondering what the purpose of these Domega values would be?
 Do you plan on allowing them to be output?  It would be useful to
include the purpose somewhere in the commit message.

Cheers,

Edward




On 7 March 2014 13:21,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Fri Mar  7 13:21:24 2014
> New Revision: 22436
>
> URL: http://svn.gna.org/viewcvs/relax?rev=22436&view=rev
> Log:
> Implemented the return of Delta_omega = "average resonance offset in the 
> rotating frame" in specific_analysis.relax_disp.return_offset_data.
>
> 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=22436&r1=22435&r2=22436&view=diff
> ==============================================================================
> --- trunk/specific_analyses/relax_disp/disp_data.py     (original)
> +++ trunk/specific_analyses/relax_disp/disp_data.py     Fri Mar  7 13:21:24 
> 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}, 
> and rotating frame tilt angles {Ei, Si, Mi, Oi, Di}.
> +    @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.
>      @rtype:                 rank-3 list of floats, rank-4 list of floats, 
> rank-5 list of floats
>      """
>
> @@ -2702,21 +2702,26 @@
>      shifts = []
>      offsets = []
>      theta = []
> +    Domega = []
>      for exp_type, ei in loop_exp(return_indices=True):
>          shifts.append([])
>          offsets.append([])
>          theta.append([])
> +        Domega.append([])
>          for si in range(spin_num):
>              shifts[ei].append([])
>              offsets[ei].append([])
>              theta[ei].append([])
> +            Domega[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([])
>                  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([])
>
>      # Assemble the data.
>      data_flag = False
> @@ -2806,6 +2811,7 @@
>                  # Calculate the tilt angle.
>                  omega1 = point * 2.0 * pi
>                  Delta_omega = shifts[ei][si][mi] - offsets[ei][si][mi][oi]
> +                Domega[ei][si][mi][oi].append(Delta_omega)
>                  if Delta_omega == 0.0:
>                      theta[ei][si][mi][oi].append(pi / 2.0)
>                  else:
> @@ -2825,7 +2831,7 @@
>      #            theta[ei][si][mi] = array(theta[ei][si][mi], float64)
>
>      # Return the structures.
> -    return shifts, offsets, theta
> +    return shifts, offsets, theta, Domega
>
>
>  def return_param_key_from_data(exp_type=None, frq=0.0, offset=0.0, 
> point=0.0):
>
>
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