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):