Author: tlinnet
Date: Sun Jun 8 19:48:23 2014
New Revision: 23731
URL: http://svn.gna.org/viewcvs/relax?rev=23731&view=rev
Log:
Fix for calculation of the larmor frequency per spin in profiling script.
The frq loop should also be up-shifted.
It was now extracted as 0.0.
Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion
models for Clustered analysis.
Modified:
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py
Modified:
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py?rev=23731&r1=23730&r2=23731&view=diff
==============================================================================
---
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py
(original)
+++
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py
Sun Jun 8 19:48:23 2014
@@ -247,10 +247,14 @@
exp_types.append(exp_type)
for mi in range(len(self.fields)):
+ # Get the frq.
frq = self.fields[mi]
+ # The Larmor frequency for this spin (and that of an
attached proton for the MMQ models) and field strength (in MHz*2pi to speed
up the ppm to rad/s conversion).
+ frqs[ei][si][mi] = 2.0 * pi * frq / g1H * g15N * 1e-6
+
+ # Get the cpmg frq.
cpmg_frqs[ei][mi][oi] = self.points[mi]
- #print len(self.points[mi]), self.points[mi]
# Calculate how the value should be, so chi2 gets zero.
# The R20 index.
@@ -260,13 +264,12 @@
r20a=R20A[r20_index]
r20b=R20B[r20_index]
back_calc = array([0.0]*len(cpmg_frqs[ei][mi][oi]))
- r2eff_CR72(r20a=r20a, r20b=r20b, pA=pA, dw=dw_frq,
kex=kex, cpmg_frqs=cpmg_frqs[ei][mi][oi], back_calc=back_calc,
num_points=len(cpmg_frqs[ei][mi][oi]))
-
+
+ # Initialise call to function.
+ r2eff_CR72(r20a=r20a, r20b=r20b, pA=pA, dw=dw_frq,
kex=kex, cpmg_frqs=array(cpmg_frqs[ei][mi][oi]), back_calc=back_calc,
num_points=len(back_calc))
for oi in range(len(self.offset)):
for di in range(len(self.points[mi])):
- # The Larmor frequency for this spin (and that
of an attached proton for the MMQ models) and field strength (in MHz*2pi to
speed up the ppm to rad/s conversion).
- frqs[ei][si][mi] = 2.0 * pi * frq / g1H * g15N *
1e-6
missing[ei][si][mi][oi].append(0)
r23731 - /branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py