Re: r24973 - in /branches/R1_fitting: lib/dispersion/ns_r1rho_2site.py target_functions/relax_disp.py -- August 18, 2014

I think I might have to redo all the dispersion model timings for the
up coming relax release :)

Cheers,

Edward


On 5 August 2014 20:56,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Tue Aug  5 20:56:15 2014
New Revision: 24973

URL: http://svn.gna.org/viewcvs/relax?rev=24973&view=rev
Log:
Removed num_points to be used in target and lib function of model 
ns_r1rho_2site.

sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation 
rate for the off-resonance R1rho relaxation dispersion models.

Modified:
    branches/R1_fitting/lib/dispersion/ns_r1rho_2site.py
    branches/R1_fitting/target_functions/relax_disp.py

Modified: branches/R1_fitting/lib/dispersion/ns_r1rho_2site.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/lib/dispersion/ns_r1rho_2site.py?rev=24973&r1=24972&r2=24973&view=diff
==============================================================================
--- branches/R1_fitting/lib/dispersion/ns_r1rho_2site.py        (original)
+++ branches/R1_fitting/lib/dispersion/ns_r1rho_2site.py        Tue Aug  5 
20:56:15 2014
@@ -187,7 +187,7 @@
     return matrix


-def ns_r1rho_2site(M0=None, M0_T=None, r1rho_prime=None, omega=None, 
offset=None, r1=0.0, pA=None, dw=None, kex=None, spin_lock_fields=None, 
relax_time=None, inv_relax_time=None, back_calc=None, num_points=None):
+def ns_r1rho_2site(M0=None, M0_T=None, r1rho_prime=None, omega=None, 
offset=None, r1=0.0, pA=None, dw=None, kex=None, spin_lock_fields=None, 
relax_time=None, inv_relax_time=None, back_calc=None):
     """The 2-site numerical solution to the Bloch-McConnell equation for 
R1rho data.

     This function calculates and stores the R1rho values.
@@ -219,17 +219,12 @@
     @type inv_relax_time:       numpy float array of rank 
[NE][NS][NM][NO][ND]
     @keyword back_calc:         The array for holding the back calculated 
R2eff values.  Each element corresponds to one of the CPMG nu1 frequencies.
     @type back_calc:            numpy float array of rank 
[NE][NS][NM][NO][ND]
-    @keyword num_points:        The number of points on the dispersion 
curve, equal to the length of the tcp and back_calc arguments.
-    @type num_points:           numpy int array of rank [NE][NS][NM][NO]
     """

     # Once off parameter conversions.
     pB = 1.0 - pA
     k_BA = pA * kex
     k_AB = pB * kex
-
-    # Extract shape of experiment.
-    NE, NS, NM, NO = num_points.shape

     # The matrix that contains all the contributions to the evolution, 
i.e. relaxation, exchange and chemical shift evolution.
     R_mat = rr1rho_3d_2site_rankN(R1=r1, r1rho_prime=r1rho_prime, dw=dw, 
omega=omega, offset=offset, w1=spin_lock_fields, k_AB=k_AB, k_BA=k_BA, 
relax_time=relax_time)

Modified: branches/R1_fitting/target_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/target_functions/relax_disp.py?rev=24973&r1=24972&r2=24973&view=diff
==============================================================================
--- branches/R1_fitting/target_functions/relax_disp.py  (original)
+++ branches/R1_fitting/target_functions/relax_disp.py  Tue Aug  5 20:56:15 
2014
@@ -925,7 +925,7 @@
         multiply( multiply.outer( dw.reshape(1, self.NS), 
self.nm_no_nd_ones ), self.frqs, out=self.dw_struct )

         # Back calculate the R1rho values.
-        ns_r1rho_2site(M0=self.M0, M0_T=self.M0_T, 
r1rho_prime=self.r1rho_prime_struct, omega=self.chemical_shifts, 
offset=self.offset, r1=R1, pA=pA, dw=self.dw_struct, kex=kex, 
spin_lock_fields=self.spin_lock_omega1, relax_time=self.relax_times, 
inv_relax_time=self.inv_relax_times, back_calc=self.back_calc, 
num_points=self.num_disp_points)
+        ns_r1rho_2site(M0=self.M0, M0_T=self.M0_T, 
r1rho_prime=self.r1rho_prime_struct, omega=self.chemical_shifts, 
offset=self.offset, r1=R1, pA=pA, dw=self.dw_struct, kex=kex, 
spin_lock_fields=self.spin_lock_omega1, relax_time=self.relax_times, 
inv_relax_time=self.inv_relax_times, back_calc=self.back_calc)

         # Clean the data for all values, which is left over at the end of 
arrays.
         self.back_calc = self.back_calc*self.disp_struct


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Re: r24973 - in /branches/R1_fitting: lib/dispersion/ns_r1rho_2site.py target_functions/relax_disp.py

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