r24054 - in /branches/disp_spin_speed: lib/dispersion/ns_r1rho_2site.py target_functions/relax_disp.py -- June 17, 2014 - 19:08

Author: tlinnet
Date: Tue Jun 17 19:08:19 2014
New Revision: 24054

URL: http://svn.gna.org/viewcvs/relax?rev=24054&view=rev
Log:
Removal of the temporary offset argument.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion 
models for Clustered analysis.

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

Modified: branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py?rev=24054&r1=24053&r2=24054&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py   (original)
+++ branches/disp_spin_speed/lib/dispersion/ns_r1rho_2site.py   Tue Jun 17 
19:08:19 2014
@@ -58,7 +58,7 @@
 from lib.linear_algebra.matrix_exponential import matrix_exponential
 
 
-def ns_r1rho_2site(M0=None, matrix=None, r1rho_prime=None, omega=None, 
offset=None, r1=0.0, pA=None, pB=None, dw=None, k_AB=None, k_BA=None, 
spin_lock_fields=None, relax_time=None, inv_relax_time=None, back_calc=None, 
num_points=None, num_offsets=None):
+def ns_r1rho_2site(M0=None, matrix=None, r1rho_prime=None, omega=None, 
offset=None, r1=0.0, pA=None, pB=None, dw=None, k_AB=None, k_BA=None, 
spin_lock_fields=None, relax_time=None, inv_relax_time=None, back_calc=None, 
num_points=None):
     """The 2-site numerical solution to the Bloch-McConnell equation for 
R1rho data.
 
     This function calculates and stores the R1rho values.
@@ -106,7 +106,7 @@
         # Loop over the spectrometer frequencies.
         for mi in range(NM):
             # Loop over offsets:
-            for oi in range(num_offsets[0, si, mi]):
+            for oi in range(NO):
 
                 omega_i = omega[0, si, mi, oi, 0]
                 offset_i = offset[0, si, mi, oi, 0]

Modified: branches/disp_spin_speed/target_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/target_functions/relax_disp.py?rev=24054&r1=24053&r2=24054&view=diff
==============================================================================
--- branches/disp_spin_speed/target_functions/relax_disp.py     (original)
+++ branches/disp_spin_speed/target_functions/relax_disp.py     Tue Jun 17 
19:08:19 2014
@@ -1662,7 +1662,7 @@
         self.r20_struct[:] = multiply.outer( r1rho_prime.reshape(self.NE, 
self.NS, self.NM), self.no_nd_ones )
 
         # Back calculate the R2eff values.
-        ns_r1rho_2site(M0=self.M0, matrix=self.matrix, 
r1rho_prime=self.r20_struct, omega=self.chemical_shifts, offset=self.offset, 
r1=self.r1, pA=pA, pB=pB, dw=self.dw_struct, k_AB=k_AB, k_BA=k_BA, 
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, num_offsets=self.num_offsets)
+        ns_r1rho_2site(M0=self.M0, matrix=self.matrix, 
r1rho_prime=self.r20_struct, omega=self.chemical_shifts, offset=self.offset, 
r1=self.r1, pA=pA, pB=pB, dw=self.dw_struct, k_AB=k_AB, k_BA=k_BA, 
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)
 
         # Clean the data for all values, which is left over at the end of 
arrays.
         self.back_calc = self.back_calc*self.disp_struct