r25215 - /trunk/specific_analyses/relax_disp/optimisation.py -- August 22, 2014 - 14:48

Author: tlinnet
Date: Fri Aug 22 14:48:18 2014
New Revision: 25215

URL: http://svn.gna.org/viewcvs/relax?rev=25215&view=rev
Log:
Modified back_calc_r2eff() to accept interpolated timepoints.

bug #22461(https://gna.org/bugs/?22461): NS R1rho 2-site_fit_r1 has extremely 
high chi2 value in systemtest Relax_disp.test_r1rho_kjaergaard_missing_r1.

Modified:
    trunk/specific_analyses/relax_disp/optimisation.py

Modified: trunk/specific_analyses/relax_disp/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=25215&r1=25214&r2=25215&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/optimisation.py  (original)
+++ trunk/specific_analyses/relax_disp/optimisation.py  Fri Aug 22 14:48:18 
2014
@@ -104,7 +104,7 @@
     return results
 
 
-def back_calc_r2eff(spin=None, spin_id=None, cpmg_frqs=None, 
spin_lock_offset=None, spin_lock_nu1=None, store_chi2=False):
+def back_calc_r2eff(spin=None, spin_id=None, cpmg_frqs=None, 
spin_lock_offset=None, spin_lock_nu1=None, relax_times_new=None, 
store_chi2=False):
     """Back-calculation of R2eff/R1rho values for the given spin.
 
     @keyword spin:              The specific spin data container.
@@ -117,6 +117,8 @@
     @type spin_lock_offset:     list of lists of numpy rank-1 float arrays
     @keyword spin_lock_nu1:     The spin-lock field strengths to use instead 
of the user loaded values - to enable interpolation.
     @type spin_lock_nu1:        list of lists of numpy rank-1 float arrays
+    @keyword relax_times_new:   The interpolated experiment specific fixed 
time period for relaxation (in seconds).  The dimensions are {Ei, Mi, Oi, Di, 
Ti}.
+    @type relax_times_new:      rank-4 list of floats
     @keyword store_chi2:        A flag which if True will cause the spin 
specific chi-squared value to be stored in the spin container.
     @type store_chi2:           bool
     @return:                    The back-calculated R2eff/R1rho value for 
the given spin.
@@ -145,6 +147,10 @@
     offsets, spin_lock_fields_inter, chemical_shifts, tilt_angles, 
Delta_omega, w_eff = return_offset_data(spins=[spin], spin_ids=[spin_id], 
field_count=field_count, spin_lock_offset=spin_lock_offset, 
fields=spin_lock_nu1)
     r1 = return_r1_data(spins=[spin], spin_ids=[spin_id], 
field_count=field_count)
     r1_fit = is_r1_optimised(spin.model)
+
+    # The relaxation times.
+    if relax_times_new != None:
+        relax_times = relax_times_new
 
     # The dispersion data.
     recalc_tau = True