Author: tlinnet
Date: Mon May 5 20:18:25 2014
New Revision: 22968
URL: http://svn.gna.org/viewcvs/relax?rev=22968&view=rev
Log:
Made sign change of deltaR2, to use parameter convention of CR72.
sr #3154: (https://gna.org/support/?3154) Implementation of Baldwin (2014)
B14 model - 2-site exact solution model for all time scales.
This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging
Modified:
trunk/lib/dispersion/b14.py
Modified: trunk/lib/dispersion/b14.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/b14.py?rev=22968&r1=22967&r2=22968&view=diff
==============================================================================
--- trunk/lib/dispersion/b14.py (original)
+++ trunk/lib/dispersion/b14.py Mon May 5 20:18:25 2014
@@ -141,7 +141,7 @@
pa=(1-pb)
keg=kex*(1-pb)
kge=kex*pb
- deltaR2=r20b-r20a
+ deltaR2=r20a-r20b
# This is not used
#nu_cpmg=ncyc/Trel
#tcp=Trel/(4.0*ncyc) #time for one free precession element
@@ -161,7 +161,7 @@
#t1=(-dw+g4)*(complex(-dw,-g3))/(NNc) #t1
t2=(dw+g4)*(complex(dw,-g3))/(NNc) #t2
t1pt2=complex(2*dw**2,g1)/(NNc) #t1+t2
- oGt2=complex((deltaR2+keg-kge-g3),(dw-g4))*t2 #-2*oG*t2
+ oGt2=complex((-deltaR2+keg-kge-g3),(dw-g4))*t2 #-2*oG*t2
Rpre=(r20a+r20b+kex)/2.0 #-1/Trel*log(LpreDyn)
E0= 2.0*tcp*g3 #derived from relaxation #E0=-2.0*tcp*(f00R-f11R)
E2= 2.0*tcp*g4 #derived from chemical shifts
#E2=complex(0,-2.0*tcp*(f00I-f11I))
@@ -171,7 +171,7 @@
ex1c=(numpy.sinh(E1)) #complex
v3=numpy.sqrt(ex0b**2-1) #exact result for v2v3
y=numpy.power((ex0b-v3)/(ex0b+v3),ncyc)
- v2pPdN=(( complex(deltaR2+kex,dw) )*ex0c+(-oGt2-kge*t1pt2)*2*ex1c)
#off diagonal common factor. sinh fuctions
+ v2pPdN=(( complex(-deltaR2+kex,dw) )*ex0c+(-oGt2-kge*t1pt2)*2*ex1c)
#off diagonal common factor. sinh fuctions
Tog=(((1+y)/2+(1-y)/(2*v3)*(v2pPdN)/N))
Minty=Rpre-ncyc/(Trel)*numpy.arccosh((ex0b).real)-1/Trel*numpy.log((Tog.real))
#estimate R2eff
r22968 - /trunk/lib/dispersion/b14.py