Author: bugman
Date: Mon Oct 28 14:46:42 2013
New Revision: 21279
URL: http://svn.gna.org/viewcvs/relax?rev=21279&view=rev
Log:
Updated the software comparison document for a subset of Flemming Hansen's
CPMG data.
This now includes residue 4, the changes in results for all software, new
NESSY results due to fixes
I made in NESSY, and the new results for numeric model in ShereKhan.
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/software_comparison
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/software_comparison
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Hansen/software_comparison?rev=21279&r1=21278&r2=21279&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/software_comparison
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Hansen/software_comparison
Mon Oct 28 14:46:42 2013
@@ -1,128 +1,178 @@
+Parameter conversions
+=====================
+
+For the strange CPMGFit parameter conversions to match the other software,
see cpmgfit_results/README.
+
+
The no exchange model
=====================
+
+Residue :4
+----------
+
+Param relax NESSY CPMGFit ShereKhan
+R2 (500) 1.602 1.608 N/A N/A
+R2 (800) 1.639 1.634 N/A N/A
+chi2 15.825 18.311 N/A N/A
Residue :70
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 10.563 11.400 N/A N/A
-R2 (800) 16.141 16.823 N/A N/A
-chi2 3427.907 860.148 N/A N/A
-
+R2 (500) 10.534 11.401 N/A N/A
+R2 (800) 16.111 16.823 N/A N/A
+chi2 4771.068 860.149 N/A N/A
Residue :71
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 5.830 - N/A N/A
-chi2 47.357 - N/A N/A
-
+R2 (500) 5.831 5.969 N/A N/A
+chi2 103.848 91.093 N/A N/A
The LM63 model
==============
+Residue :4
+----------
+
+Param relax NESSY CPMGFit ShereKhan
+R2 (500) 1.583 1.574 1.584 -
+R2 (800) 1.589 1.555 1.584 -
+phi 0.001 0.003 0.002 -
+kex 3086.154 6109.732 3311.807 -
+tex 3.240e-04 1.637e-04 3.019e-04 -
+chi2 13.114 9.923 13.125 -
+
Residue :70
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 6.806 7.639 6.866 6.806
-R2 (800) 6.679 7.387 6.866 6.679
-phi 0.310 0.259 1.510e-04 0.310
-kex 4763.249 3906.180 2.342 4763.197
-tau 4.199e-05 5.120e-05 0.427 4.199e-05
-chi2 106.393 78.223 106.471 106.393
-
+R2 (500) 6.751 7.639 6.833 6.751
+R2 (800) 6.593 7.387 6.833 6.593
+phi 0.312 0.259 0.301 0.312
+kex 4703.321 3906.189 4602.992 4703.282
+tex 2.126e-04 2.560e-04 2.172e-04 2.126e-04
+chi2 203.086 78.223 203.263 203.087
Residue :71
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 4.926 - 4.926 4.926
-phi 0.059 - 2.963e-05 0.059
-kex 2544.645 - 1.271 2544.636
-tau 7.860e-04 - 0.786 7.860e-04
-chi2 1.442 - 1.442 1.442
-
+R2 (500) 4.930 5.000 4.930 4.930
+phi 0.060 -0.054 0.060 0.060
+kex 2565.502 -2286.631 2564.760 2565.489
+tex 3.898e-04 -4.373e-04 3.899e-04 3.898e-04
+chi2 3.264 23.481 3.264 3.264
The CR72 model
==============
+Residue :4
+----------
+
+Param relax NESSY CPMGFit ShereKhan
+R2 (500) 1.571 1.600 1.584 1.583
+R2 (800) 1.588 1.621 1.584 1.589
+pA 1.000 0.999 0.992 0.996
+dw 5.962 1.274 0.615 0.587
+kex 805.794 134.640 1661.100 3065.870
+chi2 12.954 19.621 13.124 13.113
+
Residue :70
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 7.011 7.236 6.263 7.011
-R2 (800) 9.465 10.027 6.263 9.465
-pA 0.990 0.989 0.978 0.990
-dw 5.577 5.373 0.937 5.577
-kex 1765.993 1522.059 1.774 1765.988
-chi2 18.450 7.701 65.237 18.450
-
+R2 (500) 6.973 7.236 5.926 6.973
+R2 (800) 9.421 10.027 5.926 9.421
+pA 0.990 0.989 0.979 0.990
+dw 5.611 5.373 6.249 5.611
+kex 1741.670 1522.059 1706.200 1741.668
+chi2 28.813 7.701 103.892 28.814
Residue :71
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 4.978 - 4.983 4.978
-pA 0.997 - 0.994 0.997
-dw 4.460 - 0.757 4.461
-kex 1879.584 - 0.896 1879.618
-chi2 1.379 - 1.382 1.379
-
+R2 (500) 4.981 49.999 4.981 4.981
+pA 0.997 0.962 0.994 0.997
+dw 4.347 6.281 4.499 4.347
+kex 1935.650 -44.848 954.300 1935.674
+chi2 3.138 8.771 3.143 3.138
The IT99 model
==============
+Residue :4
+----------
+
+Param relax NESSY CPMGFit ShereKhan
+R2 (500) 1.583 N/A 1.583 N/A
+R2 (800) 1.588 N/A 1.583 N/A
+pA 0.500 N/A 0.997 N/A
+dw 0.126 N/A 0.817 N/A
+kex 10148.722 N/A 2521.114 N/A
+tex 9.853e-05 N/A 3.967e-04 N/A
+chi2 13.129 N/A 13.097 N/A
+
Residue :70
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 7.253 N/A 7.140 N/A
-R2 (800) 10.071 N/A 7.140 N/A
-phi_ex 0.816 N/A 1.217e-04 N/A
-pA.dw^2 264.777 N/A 0.400 N/A
-tex 2.012e-04 N/A 0.459 N/A
-kex 2484.483 N/A 1.089 N/A
-chi2 31.687 N/A 101.690 N/A
-
+R2 (500) 7.246 N/A 6.978 N/A
+R2 (800) 10.061 N/A 6.978 N/A
+pA 0.997 N/A 0.551 N/A
+dw 16.315 N/A 1.050 N/A
+kex 4912.656 N/A 3947.109 N/A
+tex 2.036e-04 N/A 2.534e-04 N/A
+chi2 49.839 N/A 188.188 N/A
Residue :71
-----------
Param relax NESSY CPMGFit ShereKhan
-R2 (500) 4.961 N/A 5.093 N/A
-phi_ex 0.165 N/A 1.539e-05 N/A
-pA.dw^2 1.523e-05 N/A 0.978 N/A
-tex 1.256e-04 N/A 3.697 N/A
-kex 3980.533 N/A 0.135 N/A
-chi2 1.450 N/A 1.774 N/A
+R2 (500) 4.968 N/A 5.104 N/A
+pA 0.500 N/A 0.873 N/A
+dw 0.812 N/A 1.055 N/A
+kex 7985.567 N/A 571.363 N/A
+tex 1.252e-04 N/A 1.750e-03 N/A
+chi2 3.296 N/A 4.159 N/A
+The numeric CPMG models
+=======================
-The numeric CPMG models in relax
-================================
+Residue :4
+----------
+
+Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
ShereKhan
+R2 (500) 1.572 1.572 1.570
1.583
+R2 (800) 1.588 1.588 1.588
1.589
+pA 1.000 1.000 1.000
0.974
+dw 5.745 5.745 6.002
0.229
+kex 1020.244 1020.275 825.765
3032.812
+chi2 12.971 12.971 12.961
13.112
Residue :70
-----------
-Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
-R2 (500) 6.996 6.996 6.996
-R2 (800) 9.453 9.453 9.453
-pA 0.990 0.990 0.990
-dw 5.645 5.645 5.645
-kex 1723.443 1723.443 1723.078
-chi2 18.098 18.098 18.098
-
+Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
ShereKhan
+R2 (500) 6.959 6.959 6.952
6.959
+R2 (800) 9.407 9.407 9.388
9.407
+pA 0.990 0.990 0.990
0.990
+dw 5.675 5.675 5.674
5.675
+kex 1702.866 1702.867 1715.524
1702.868
+chi2 28.088 28.089 28.088
28.089
Residue :71
-----------
-Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
-R2 (500) 4.980 4.980 4.980
-pA 0.997 0.997 0.997
-dw 4.629 4.629 4.629
-kex 1805.665 1805.676 1805.110
-chi2 1.371 1.371 1.371
+Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
ShereKhan
+R2 (500) 4.983 4.983 4.972
4.983
+pA 0.997 0.997 0.997
0.997
+dw 4.526 4.526 4.394
4.525
+kex 1860.635 1860.645 1930.944
1860.764
+chi2 3.118 3.118 3.118
3.118
r21279 - /branches/relax_disp/test_suite/shared_data/dispersion/Hansen/software_comparison