svn+ssh://bugman@.../svn/relax/trunk
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r23315 | tlinnet | 2014-05-21 20:36:33 +0200 (Wed, 21 May 2014) | 5 lines
Implemented systemtest Relax_disp.test_cpmg_synthetic_ns3d_to_b14.
bug #22021: (https://gna.org/bugs/?22021) Model B14 shows bad fitting to data.
This is to catch model B14 showing bad fitting behaviour.
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r23316 | tlinnet | 2014-05-21 20:36:36 +0200 (Wed, 21 May 2014) | 42 lines
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:
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CR72 Ala :1@... r2 599.9 GRID=10.116 MIN=10.000 SET=10.000 RELC=0.000
CR72 Ala :1@... r2 499.9 GRID=10.080 MIN=9.999 SET=10.000 RELC=0.000
CR72 Ala :1@... pA GRID=0.929 MIN=0.990 SET=0.990 RELC=0.000
CR72 Ala :1@... dw GRID=1.429 MIN=1.925 SET=2.000 RELC=0.039
CR72 Ala :1@... kex GRID=5714.714 MIN=1034.721 SET=1000.000 RELC=0.034
B14 fits:
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B14 Ala :1@... r2 599.9 GRID=10.116 MIN=10.000 SET=10.000 RELC=0.000
B14 Ala :1@... r2 499.9 GRID=10.080 MIN=10.000 SET=10.000 RELC=0.000
B14 Ala :1@... pA GRID=0.929 MIN=0.990 SET=0.990 RELC=0.000
B14 Ala :1@... dw GRID=1.429 MIN=2.000 SET=2.000 RELC=0.000
B14 Ala :1@... kex GRID=10000.000 MIN=1000.001 SET=1000.000 RELC=0.000
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r23317 | tlinnet | 2014-05-21 20:36:37 +0200 (Wed, 21 May 2014) | 7 lines
Parameter precision increase for systemtest Relax_disp.test_baldwin_synthetic.
The correct implementation of the trigometric functions allow for higher precision.
bug #22021: (https://gna.org/bugs/?22021) Model B14 shows bad fitting to data.
Dublicate line codes was also removed.
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r23318 | tlinnet | 2014-05-21 20:36:39 +0200 (Wed, 21 May 2014) | 5 lines
Code cleanup in systemtest Relax_disp.test_baldwin_synthetic_full.
bug #22021: (https://gna.org/bugs/?22021) Model B14 shows bad fitting to data.
The precision could also be increased with 1 digit.
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r23319 | tlinnet | 2014-05-21 20:36:41 +0200 (Wed, 21 May 2014) | 5 lines
Code clean-up in systemtest Relax_disp.test_baldwin_synthetic.
bug #22021: (https://gna.org/bugs/?22021) Model B14 shows bad fitting to data.
Removing many unnecessary lines of code.
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