Hi Troels, For reference, do you have the B14 optimisation results for this parameter set prior to the fix? This is just to see the difference the change makes.
Cheers, Edward On 21 May 2014 20:36, <tlin...@nmr-relax.com> wrote: > Author: tlinnet > Date: Wed May 21 20:36:36 2014 > New Revision: 23316 > > URL: http://svn.gna.org/viewcvs/relax?rev=23316&view=rev > Log: > Extremely important fix to the model B14. > > This was discovered by author Andrew Baldwin of the inspection of his code in > relax. > > bug #22021: (https://gna.org/bugs/?22021) Model B14 shows bad fitting to data. > > The implementation was performed wrong for calculation of g3 and g4. > The implementations should be performed by trigonometric functions. > > The model B14 was previously in a state of non-functioning. > > The B14 model now shows excellent performance. > > For the challenging case of data created with numerical model NS CPMG 2-site > 3D: > > sfrq_1 = 599.8908617*1E6 > time_T2_1 = 0.06 > ncycs_1 = [2, 4, 8, 10, 20, 30, 40, 60] > sfrq_2 = 499.8908617*1E6 > time_T2_2 = 0.05 > ncycs_2 = [2, 4, 8, 10, 30, 35, 40, 50] > > r2 = 10. rad/s. > kex: 1000 rad/s > pA: 0.99 > dw: 2. ppm > > CR72 would fit: > ---------- > CR72 Ala :1@N r2 599.9 GRID=10.116 MIN=10.000 SET=10.000 RELC=0.000 > CR72 Ala :1@N r2 499.9 GRID=10.080 MIN=9.999 SET=10.000 RELC=0.000 > CR72 Ala :1@N pA GRID=0.929 MIN=0.990 SET=0.990 RELC=0.000 > CR72 Ala :1@N dw GRID=1.429 MIN=1.925 SET=2.000 RELC=0.039 > CR72 Ala :1@N kex GRID=5714.714 MIN=1034.721 SET=1000.000 RELC=0.034 > > B14 fits: > ----------- > B14 Ala :1@N r2 599.9 GRID=10.116 MIN=10.000 SET=10.000 RELC=0.000 > B14 Ala :1@N r2 499.9 GRID=10.080 MIN=10.000 SET=10.000 RELC=0.000 > B14 Ala :1@N pA GRID=0.929 MIN=0.990 SET=0.990 RELC=0.000 > B14 Ala :1@N dw GRID=1.429 MIN=2.000 SET=2.000 RELC=0.000 > B14 Ala :1@N kex GRID=10000.000 MIN=1000.001 SET=1000.000 RELC=0.000 > > 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=23316&r1=23315&r2=23316&view=diff > ============================================================================== > --- trunk/lib/dispersion/b14.py (original) > +++ trunk/lib/dispersion/b14.py Wed May 21 20:36:36 2014 > @@ -111,7 +111,7 @@ > > # Python module imports. > import numpy > -from numpy import arccosh, array, cos, cosh, in1d, log, nonzero, sin, sinh, > sqrt, power > +from numpy import arccosh, arctan2, array, cos, cosh, in1d, log, nonzero, > sin, sinh, sqrt, power > > # Repetitive calculations (to speed up calculations). > g_fact = 1/sqrt(2) > @@ -161,11 +161,12 @@ > # Repetitive calculations (to speed up calculations). > dw2 = dw**2 > two_tcp = 2.0 * tcp > - sqrt_zeta2_Psi2 = sqrt(zeta**2 + Psi**2) > > # Get the real and imaginary components of the exchange induced shift. > - g3 = g_fact * sqrt( Psi + sqrt_zeta2_Psi2) > - g4 = g_fact * sqrt(-Psi + sqrt_zeta2_Psi2) > + # Trigonometric functions faster than square roots. > + quad_zeta2_Psi2 = (zeta**2 + Psi**2)**0.25 > + g3 = cos(0.5 * arctan2(-zeta, Psi)) * quad_zeta2_Psi2 > + g4 = sin(0.5 * arctan2(-zeta, Psi)) * quad_zeta2_Psi2 > > # Repetitive calculations (to speed up calculations). > g32 = g3**2 > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > relax-comm...@gna.org > > 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@gna.org 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-devel
