[bug #22021] Model B14 shows bad fitting to data. -- May 07, 2014 - 21:18

URL:
  <http://gna.org/bugs/?22021>

                 Summary: Model B14 shows bad fitting to data.
                 Project: relax
            Submitted by: tlinnet
            Submitted on: Wed 07 May 2014 07:18:17 PM UTC
                Category: relax's source code
Specific analysis category: None
                Priority: 5 - Normal
                Severity: 3 - Normal
                  Status: None
             Assigned to: None
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
                 Release: Branches
         Discussion Lock: Any
        Operating System: None

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Details:

A synthetic CMPG data script is provided.

Data is generated with: MODEL_NS_CPMG_2SITE_EXPANDED
and fitted with MODEL_B14.

21 Grid points.
Using set_grid_r20_from_min_r2eff.
set_func_tol = 1e-25
set_max_iter = 10000000

Two frequency experiment
sfrq_1 = 599.8908617*1E6
ncycs_1 = [28, 4, 32, 60, 2, 10, 16, 8, 20, 50, 18, 40, 6, 12, 24]
time_T2_1 = 0.06

sfrq_2 = 499.8908617*1E6
ncycs_2 = [20, 16, 10, 36, 2, 12, 4, 22, 18, 40, 14, 26, 8, 32, 24, 6, 28 ]
time_T2_2 = 0.04

Generated with these dynamics:
'Ala', 1, 'N', {'r2': {r20_key_1: 20.0}, 'kex': 2200.0, 'pA': 0.993, 'dw':
3.}

########################
Generated data with MODEL:NS CPMG 2-site expanded
Analysing with MODEL:B14.
########################

For spin: ':1@N'
B14 Ala :1@N r2 599.9 GRID=20.368 MIN=19.913 CLUST=19.913 SET=20.000
RELC=0.004
B14 Ala :1@N pA GRID=0.800 MIN=0.567 CLUST=0.567 SET=0.993 RELC=0.750
###################################
WARNING: pA Have relative change above 0.05, and is 0.7503.
###################################

B14 Ala :1@N dw GRID=0.500 MIN=0.504 CLUST=0.504 SET=3.000 RELC=4.956
###################################
WARNING: dw Have relative change above 0.05, and is 4.9562.
###################################

B14 Ala :1@N kex GRID=2000.800 MIN=2694.649 CLUST=2694.649 SET=2200.000
RELC=0.184
###################################
WARNING: kex Have relative change above 0.05, and is 0.1836.
###################################


Graph attached.
Script attached.

Run by:
relax bad_b14_fit.py


#################
Analysed with CR72.

########################
Generated data with MODEL:NS CPMG 2-site expanded
Analysing with MODEL:CR72.
########################

For spin: ':1@N'
CR72 Ala :1@N r2 599.9 GRID=20.368 MIN=19.996 CLUST=19.996 SET=20.000
RELC=0.000
CR72 Ala :1@N pA GRID=0.800 MIN=0.992 CLUST=0.992 SET=0.993 RELC=0.001
CR72 Ala :1@N dw GRID=0.500 MIN=2.854 CLUST=2.854 SET=3.000 RELC=0.051
###################################
WARNING: dw Have relative change above 0.05, and is 0.0511.
###################################

CR72 Ala :1@N kex GRID=2000.800 MIN=2253.432 CLUST=2253.432 SET=2200.000
RELC=0.024









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File Attachments:


-------------------------------------------------------
Date: Wed 07 May 2014 07:18:17 PM UTC  Name: disp_1_N_FIT_B14.png  Size: 7kB  
By: tlinnet

<http://gna.org/bugs/download.php?file_id=20671>
-------------------------------------------------------
Date: Wed 07 May 2014 07:18:17 PM UTC  Name: bad_b14_fit.py  Size: 17kB   By:
tlinnet

<http://gna.org/bugs/download.php?file_id=20672>

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