Author: bugman
Date: Fri Dec 6 19:15:20 2013
New Revision: 21849
URL: http://svn.gna.org/viewcvs/relax?rev=21849&view=rev
Log:
Shifted the software comparison down a directory so it can be used for all
the different data.
Added:
trunk/test_suite/shared_data/dispersion/software_comparison
- copied, changed from r21848,
trunk/test_suite/shared_data/dispersion/Hansen/software_comparison
Removed:
trunk/test_suite/shared_data/dispersion/Hansen/software_comparison
Removed: trunk/test_suite/shared_data/dispersion/Hansen/software_comparison
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/Hansen/software_comparison?rev=21848&view=auto
==============================================================================
--- trunk/test_suite/shared_data/dispersion/Hansen/software_comparison
(original)
+++ trunk/test_suite/shared_data/dispersion/Hansen/software_comparison
(removed)
@@ -1,181 +1,0 @@
-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) 1.638 1.634 N/A N/A
-chi2 29.901 18.311 N/A N/A
-
-Residue :70
------------
-
-Param relax NESSY CPMGFit ShereKhan
-R2 (500) 10.534 11.401 N/A N/A
-R2 (800) 16.111 16.823 N/A N/A
-chi2 8973.848 860.149 N/A N/A
-
-Residue :71
------------
-
-Param relax NESSY CPMGFit ShereKhan
-R2 (500) 5.831 5.969 N/A N/A
-chi2 3908.008 91.093 N/A N/A
-
-
-The LM63 model
-==============
-
-Residue :4
-----------
-
-Param relax NESSY CPMGFit ShereKhan
-R2 (500) 1.583 1.574 1.584 refused
-R2 (800) 1.589 1.555 1.584 refused
-phi 0.001 0.003 0.001 refused
-kex 3092.218 6109.732 3302.510 refused
-tex 3.234e-04 1.637e-04 3.028e-04 refused
-chi2 24.752 9.923 24.771 refused
-
-Residue :70
------------
-
-Param relax NESSY CPMGFit ShereKhan
-R2 (500) 6.743 7.639 6.831 6.744
-R2 (800) 6.574 7.387 6.831 6.574
-phi 0.313 0.259 0.302 0.313
-kex 4723.099 3906.189 4616.805 4723.051
-tex 2.117e-04 2.560e-04 2.166e-04 2.117e-04
-chi2 363.534 78.223 363.912 363.534
-
-Residue :71
------------
-
-Param relax NESSY CPMGFit ShereKhan
-R2 (500) 5.008 5.000 3.945 5.008
-phi 0.055 -0.054 0.182 0.055
-kex 2781.723 -2286.631 6365.372 2781.723
-tex 3.595e-04 -4.373e-04 1.571e-04 3.594e-04
-chi2 17.078 23.481 196.343 17.078
-
-
-The CR72 model
-==============
-
-Residue :4
-----------
-
-Param relax NESSY CPMGFit ShereKhan cpmg_fit
-R2 (500) 1.569 1.600 1.584 1.583 1.572
-R2 (800) 1.587 1.621 1.584 1.589 1.588
-pA 1.000 0.999 0.987 0.995 1.000
-dw 6.100 1.274 0.672 0.536 5.827
-kex 631.962 134.640 3299.500 3075.776 951.344
-chi2 24.418 19.621 24.771 24.750 24.459
-
-Residue :70
------------
-
-Param relax NESSY CPMGFit ShereKhan cpmg_fit
-R2 (500) 6.973 7.236 5.957 6.973 6.962
-R2 (800) 9.410 10.027 5.957 9.410 9.399
-pA 0.990 0.989 0.989 0.990 0.990
-dw 5.609 5.373 12.239 5.609 5.673
-kex 1752.888 1522.059 3421.300 1752.884 1715.859
-chi2 53.838 7.701 190.334 53.838 52.582
-
-Residue :71
------------
-
-Param relax NESSY CPMGFit ShereKhan cpmg_fit
-R2 (500) 5.003 49.999 3.939 5.003 5.005
-R2 (800) 6.902 - 3.939 6.902 6.904
-pA 0.986 0.962 0.886 0.986 0.987
-dw 2.005 6.281 2.531 2.005 2.095
-kex 2481.008 -44.848 6356.900 2481.012 2439.209
-chi2 15.660 8.771 197.324 15.660 15.168
-
-
-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 0.999 N/A
-dw 0.071 N/A 1.161 N/A
-kex 3237.027 N/A 2482.622 N/A
-tex 3.089e-04 N/A 4.028e-04 N/A
-chi2 24.780 N/A 24.710 N/A
-
-Residue :70
------------
-
-Param relax NESSY CPMGFit ShereKhan
-R2 (500) 7.245 N/A 7.011 N/A
-R2 (800) 10.057 N/A 7.011 N/A
-pA 0.990 N/A 0.761 N/A
-dw 5.212 N/A 1.220 N/A
-kex 1566.428 N/A 4042.037 N/A
-tex 6.384e-04 N/A 2.474e-04 N/A
-chi2 93.514 N/A 340.230 N/A
-
-Residue :71
------------
-
-Param relax NESSY CPMGFit ShereKhan
-R2 (500) 5.060 N/A 4.073 N/A
-R2 (800) 6.966 N/A 4.073 N/A
-pA 0.500 N/A 0.873 N/A
-dw 0.435 N/A 1.055 N/A
-kex 2685.022 N/A 571.363 N/A
-tex 3.724e-04 N/A 1.750e-03 N/A
-chi2 23.790 N/A 405.312 N/A
-
-
-The numeric CPMG models
-=======================
-
-Residue :4
-----------
-
-Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
ShereKhan cpmg_fit
-R2 (500) 1.572 1.572 1.571
1.583 1.572
-R2 (800) 1.588 1.588 1.587
1.589 1.588
-pA 1.000 1.000 1.000
0.973 1.000
-dw 5.827 5.827 6.136
0.228 5.827
-kex 951.208 951.238 642.841
3046.008 951.170
-chi2 24.459 24.459 24.452
24.748 24.459
-
-Residue :70
------------
-
-Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
ShereKhan cpmg_fit
-R2 (500) 6.958 6.958 6.955
6.958 6.958
-R2 (800) 9.397 9.397 9.385
9.397 9.397
-pA 0.990 0.990 0.990
0.990 0.990
-dw 5.673 5.673 5.674
5.673 5.673
-kex 1713.508 1713.508 1721.684
1713.512 1713.506
-chi2 52.510 52.510 52.502
52.511 52.510
-
-Residue :71
------------
-
-Param NS CPMG 2-site 3D NS CPMG 2-site expanded NS CPMG 2-site star
ShereKhan cpmg_fit
-R2 (500) 4.999 4.999 4.999
4.999 4.999
-R2 (800) 6.898 6.898 6.894
6.898 6.898
-pA 0.987 0.987 0.986
0.987 0.987
-dw 2.092 2.092 2.030
2.092 -2.092
-kex 2438.414 2438.414 2459.696
2438.429 2438.440
-chi2 15.164 15.164 15.154
15.164 15.164
Copied: trunk/test_suite/shared_data/dispersion/software_comparison (from
r21848, trunk/test_suite/shared_data/dispersion/Hansen/software_comparison)
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/software_comparison?p2=trunk/test_suite/shared_data/dispersion/software_comparison&p1=trunk/test_suite/shared_data/dispersion/Hansen/software_comparison&r1=21848&r2=21849&rev=21849&view=diff
==============================================================================
--- trunk/test_suite/shared_data/dispersion/Hansen/software_comparison
(original)
+++ trunk/test_suite/shared_data/dispersion/software_comparison Fri Dec 6
19:15:20 2013
@@ -1,7 +1,8 @@
-Parameter conversions
-=====================
+####################################
+# Hansen et al., 2008 SQ CPMG data #
+####################################
-For the strange CPMGFit parameter conversions to match the other software,
see cpmgfit_results/README.
+All input and results can be found in the
test_suite/shared_data/dispersion/Hansen/ directory.
The no exchange model
r21849 - in /trunk/test_suite/shared_data/dispersion: Hansen/software_comparison software_comparison