Author: bugman
Date: Thu Nov 21 22:31:40 2013
New Revision: 21590
URL: http://svn.gna.org/viewcvs/relax?rev=21590&view=rev
Log:
Another bug fix for the 'MQ CR72' dispersion model.
The nu_CPMG value rather than the relaxation time was being used to calculate
the R2eff values as
the division by 'n' was missing.
Modified:
branches/relax_disp/lib/dispersion/mq_cr72.py
branches/relax_disp/target_functions/relax_disp.py
Modified: branches/relax_disp/lib/dispersion/mq_cr72.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/mq_cr72.py?rev=21590&r1=21589&r2=21590&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/mq_cr72.py (original)
+++ branches/relax_disp/lib/dispersion/mq_cr72.py Thu Nov 21 22:31:40 2013
@@ -31,7 +31,7 @@
from numpy import arccosh, cos, cosh, log, sin, sqrt
-def r2eff_mq_cr72(r20=None, pA=None, pB=None, dw=None, dwH=None, kex=None,
k_AB=None, k_BA=None, cpmg_frqs=None, tcp=None, back_calc=None,
num_points=None, power=None):
+def r2eff_mq_cr72(r20=None, pA=None, pB=None, dw=None, dwH=None, kex=None,
k_AB=None, k_BA=None, cpmg_frqs=None, inv_tcpmg=None, tcp=None,
back_calc=None, num_points=None, power=None):
"""The CR72 model extended to MQ CPMG data.
This function calculates and stores the R2eff values.
@@ -55,6 +55,8 @@
@type k_BA: float
@keyword cpmg_frqs: The CPMG nu1 frequencies.
@type cpmg_frqs: numpy rank-1 float array
+ @keyword inv_tcpmg: The inverse of the total duration of the CPMG
element (in inverse seconds).
+ @type inv_tcpmg: float
@keyword tcp: The tau_CPMG times (1 / 4.nu1).
@type tcp: numpy rank-1 float array
@keyword back_calc: The array for holding the back calculated R2eff
values. Each element corresponds to one of the CPMG nu1 frequencies.
@@ -129,4 +131,4 @@
lambda1 = r20_kex - cpmg_frqs[i] * arccosh(part)
# The full formula.
- back_calc[i] = lambda1.real - cpmg_frqs[i] * log(Q) / power[i]
+ back_calc[i] = lambda1.real - inv_tcpmg * log(Q) / power[i]
Modified: branches/relax_disp/target_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/target_functions/relax_disp.py?rev=21590&r1=21589&r2=21590&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Thu Nov 21 22:31:40
2013
@@ -1042,7 +1042,7 @@
aliased_dwH = dw_frq
# Back calculate the R2eff values.
- r2eff_mq_cr72(r20=R20[r20_index], pA=pA, pB=pB,
dw=aliased_dw, dwH=aliased_dwH, kex=kex, k_AB=k_AB, k_BA=k_BA,
cpmg_frqs=self.cpmg_frqs[exp_index][frq_index],
tcp=self.tau_cpmg[exp_index][frq_index],
back_calc=self.back_calc[exp_index][spin_index][frq_index],
num_points=self.num_disp_points[exp_index][frq_index],
power=self.power[exp_index][frq_index])
+ r2eff_mq_cr72(r20=R20[r20_index], pA=pA, pB=pB,
dw=aliased_dw, dwH=aliased_dwH, kex=kex, k_AB=k_AB, k_BA=k_BA,
cpmg_frqs=self.cpmg_frqs[exp_index][frq_index],
inv_tcpmg=self.inv_relax_times[exp_index][frq_index],
tcp=self.tau_cpmg[exp_index][frq_index],
back_calc=self.back_calc[exp_index][spin_index][frq_index],
num_points=self.num_disp_points[exp_index][frq_index],
power=self.power[exp_index][frq_index])
# For all missing data points, set the back-calculated
value to the measured values so that it has no effect on the chi-squared
value.
for point_index in
range(self.num_disp_points[exp_index][frq_index]):
r21590 - in /branches/relax_disp: lib/dispersion/mq_cr72.py target_functions/relax_disp.py