Hi Troels,
See line 1238 of the target_functions/relax_disp.py file and
lib/dispersion/mmq_cr72.py for how to obtain even more speed ;)
Especially when clustering is involved.
Regards,
Edward
On 5 May 2014 20:18, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Mon May 5 20:18:55 2014
New Revision: 22984
URL: http://svn.gna.org/viewcvs/relax?rev=22984&view=rev
Log:
Replaced keg with relax parameter normal use of k_BA.
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=22984&r1=22983&r2=22984&view=diff
==============================================================================
--- trunk/lib/dispersion/b14.py (original)
+++ trunk/lib/dispersion/b14.py Mon May 5 20:18:55 2014
@@ -133,18 +133,21 @@
# The B population.
pB = 1.0 - pA
+ # Repetitive calculations (to speed up calculations).
+ k_BA = pA * kex
+ k_AB = pB * kex
+
#########################################################################
##### Baldwins code.
#########################################################################
- keg = kex * (1 - pB)
kge = kex * pB
deltaR2 = r20a - r20b
- alpha_m = r20a - r20b + kge - keg
+ alpha_m = r20a - r20b + kge - k_BA
#########################################################################
#get the real and imaginary components of the exchange induced shift
g1 = 2 * dw * alpha_m #same as carver
richards zeta
- g2 = alpha_m**2 + 4 * keg * kge - dw**2 #same as carver richards psi
+ g2 = alpha_m**2 + 4 * k_BA * kge - dw**2 #same as carver richards psi
g3 = 1/sqrt(2) * sqrt(g2 + sqrt(g1**2 + g2**2)) #trig faster than
square roots
g4 = 1/sqrt(2) * sqrt(-g2 + sqrt(g1**2 + g2**2)) #trig faster than
square roots
#########################################################################
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
relax-commits@xxxxxxx
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
Re: r22984 - /trunk/lib/dispersion/b14.py