Follow-up Comment #7, bug #22021 (project relax):
Following system was setup.
sfrq_1 = 200.*1E6
time_T2_1 = 0.04
ncycs_1 = [2, 4, 8, 10, 20, 40, 500]
Proton experiment.
Then two modes. Normal, or Full.
Normal: r2a=r2b = 2.0
['Ala', 1, 'H', {'r2': {r20_key_1: 2.0}, 'r2a': {r20_key_1: 2.0}, 'r2b':
{r20_key_1: 2.0}, 'kex': 1000.0, 'pA': 0.99, 'dw': 2.0} ]
Data generator:
MODEL_NS_CPMG_2SITE_3D
Analysed with:
MODEL_CR72
MODEL_B14
Full: r2a!=r2b. r2a = 100.0 , r2b=100.0
['Ala', 1, 'H', {'r2': {r20_key_1: 2.0}, 'r2a': {r20_key_1: 2.0}, 'r2b':
{r20_key_1: 100.0}, 'kex': 1000.0, 'pA': 0.99, 'dw': 2.0} ]
Data generator:
MODEL_NS_CPMG_2SITE_3D_FULL
Analysed with:
MODEL_CR72_FULL
MODEL_B14_FULL
Conclusion:
In BOTH B14 normal/full cases, is there a PERFECT match to find
the experimental parameters.
In MODEL_CR72 there is a slight deviation with dw.
With MODEL_CR72_FULL, there is an absolute failure to find r2b.
Here follows the LOG, and Chi2 surface maps attached.
#############################################
CR72_B14_paper_data_r2a_eq_r2b
#############################################
['dw', 'pA', 'kex']
Point creating dx map is
[2.0, 0.98999999999999999, 1000.0]
Minimises point in dx map is
[1.9736152629520967, 0.99035614764299873, 1051.8553132496584]
%%%%%%%%%%%%%
Generated data with MODEL:NS CPMG 2-site 3D
Analysing with MODEL:CR72.
%%%%%%%%%%%%%
For spin: ':1@H'
CR72 Ala :1@H r2 200.0 GRID=2.008 MIN=2.000 CLUST=2.000 SET=2.000 RELC=0.000
CR72 Ala :1@H pA GRID=0.900 MIN=0.990 CLUST=0.990 SET=0.990 RELC=0.000
CR72 Ala :1@H dw GRID=0.500 MIN=1.974 CLUST=1.974 SET=2.000 RELC=0.013
CR72 Ala :1@H kex GRID=4000.600 MIN=1051.855 CLUST=1051.855 SET=1000.000
RELC=0.049
#############################################
CR72_B14_paper_data_r2a_NOT_eq_r2b
#############################################
['dw', 'pA', 'kex']
Point creating dx map is
[2.0, 0.98999999999999999, 1000.0]
Minimises point in dx map is
[1.9732075854825357, 0.99195928866832861, 1149.0646216859241]
%%%%%%%%%%%%%%%
Generated data with MODEL:NS CPMG 2-site 3D full
Analysing with MODEL:CR72 full.
%%%%%%%%%%%%%%%
For spin: ':1@H'
CR72 full Ala :1@H r2a 200.0 GRID=2.880 MIN=2.896 CLUST=2.896 SET=2.000
RELC=0.309
%%%%%%%%%%%%%%%
WARNING: SQ CPMG - 200.00000000 MHz Have relative change above 0.05, and is
0.3095.
%%%%%%%%%%%%%%%
CR72 full Ala :1@H r2b 200.0 GRID=2.880 MIN=0.002 CLUST=0.002 SET=100.000
RELC=59964.860
%%%%%%%%%%%%%%%
WARNING: SQ CPMG - 200.00000000 MHz Have relative change above 0.05, and is
59964.8604.
%%%%%%%%%%%%%%%
CR72 full Ala :1@H pA GRID=0.925 MIN=0.992 CLUST=0.992 SET=0.990 RELC=0.002
CR72 full Ala :1@H dw GRID=0.500 MIN=1.973 CLUST=1.973 SET=2.000 RELC=0.014
CR72 full Ala :1@H kex GRID=3000.700 MIN=1149.065 CLUST=1149.065 SET=1000.000
RELC=0.130
%%%%%%%%%%%%%%%#
WARNING: kex Have relative change above 0.05, and is 0.1297.
%%%%%%%%%%%%%%%
#############################################
B14_paper_data_r2a_eq_r2b
#############################################
['dw', 'pA', 'kex']
Point creating dx map is
[2.0, 0.98999999999999999, 1000.0]
Minimises point in dx map is
[1.9999999999989879, 0.98999999999998334, 999.99999999742488]
%%%%%%%%%%%%
Generated data with MODEL:NS CPMG 2-site 3D
Analysing with MODEL:B14.
%%%%%%%%%%%%%%%%%
For spin: ':1@H'
B14 Ala :1@H r2 200.0 GRID=2.008 MIN=2.000 CLUST=2.000 SET=2.000 RELC=0.000
B14 Ala :1@H pA GRID=0.900 MIN=0.990 CLUST=0.990 SET=0.990 RELC=0.000
B14 Ala :1@H dw GRID=0.500 MIN=2.000 CLUST=2.000 SET=2.000 RELC=0.000
B14 Ala :1@H kex GRID=3500.650 MIN=1000.000 CLUST=1000.000 SET=1000.000
RELC=0.000
#############################################
B14_paper_data_r2a_NOT_eq_r2b
#############################################
['dw', 'pA', 'kex']
Point creating dx map is
[2.0, 0.98999999999999999, 1000.0]
Minimises point in dx map is
[1.999999999999122, 0.99000000000137023, 1000.0000000658031]
%%%%%%%%%
Generated data with MODEL:NS CPMG 2-site 3D full
Analysing with MODEL:B14 full.
%%%%%%%%%%
For spin: ':1@H'
B14 full Ala :1@H r2a 200.0 GRID=2.880 MIN=2.000 CLUST=2.000 SET=2.000
RELC=0.000
B14 full Ala :1@H r2b 200.0 GRID=2.880 MIN=100.000 CLUST=100.000 SET=100.000
RELC=0.000
B14 full Ala :1@H pA GRID=0.925 MIN=0.990 CLUST=0.990 SET=0.990 RELC=0.000
B14 full Ala :1@H dw GRID=0.500 MIN=2.000 CLUST=2.000 SET=2.000 RELC=0.000
B14 full Ala :1@H kex GRID=3000.700 MIN=1000.000 CLUST=1000.000 SET=1000.000
RELC=0.000
(file #20715, file #20716, file #20717, file #20718)
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Additional Item Attachment:
File name: B14_paper_data_r2a_NOT_eq_r2b_map.png Size:130 KB
File name: CR72_B14_paper_data_r2a_eq_r2b.png Size:187 KB
File name: B14_paper_data_r2a_eq_r2b.png Size:195 KB
File name: CR72_B14_paper_data_r2a_NOT_eq_r2b.png Size:154 KB
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[bug #22021] Model B14 shows bad fitting to data.