Author: tlinnet
Date: Sun Jun 8 13:14:38 2014
New Revision: 23730
URL: http://svn.gna.org/viewcvs/relax?rev=23730&view=rev
Log:
In profiling script, moved up the calculation of values one level.
This is to better see the output of the profiling iterations for cr72.py.
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=23730&r1=23729&r2=23730&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 13:14:38 2014
@@ -252,6 +252,17 @@
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.
+ r20_index = mi + si*len(self.fields)
+ # Convert dw from ppm to rad/s.
+ dw_frq = dw[si] * frqs[ei][si][mi]
+ 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]))
+
+
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).
@@ -259,19 +270,9 @@
missing[ei][si][mi][oi].append(0)
- # Calculate how the value should be, so chi2
gets zero.
- # The R20 index.
- r20_index = mi + si*len(self.fields)
- # Convert dw from ppm to rad/s.
- dw_frq = dw[si] * frqs[ei][si][mi]
- r20a=R20A[r20_index]
- r20b=R20B[r20_index]
- back_calc = array([0.0])
- r2eff_CR72(r20a=r20a, r20b=r20b, pA=pA,
dw=dw_frq, kex=kex, cpmg_frqs=cpmg_frqs[ei][mi][oi][di], back_calc=back_calc,
num_points=1)
-
# Values
#values[ei][si][mi][oi].append(self.value[mi][di])
- values[ei][si][mi][oi].append(back_calc[0])
+ values[ei][si][mi][oi].append(back_calc[di])
# The errors.
errors[ei][si][mi][oi].append(self.error[mi][di])
#print self.value[mi][di], self.error[mi][di]
r23730 - /branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py