Author: bugman
Date: Mon Dec 9 13:44:19 2013
New Revision: 21902
URL: http://svn.gna.org/viewcvs/relax?rev=21902&view=rev
Log:
Added cpmg_fit results for the program modified to turn off the PEAK_SHIFT
flag.
These are the results which should most closely match the relax results.
This is for the simulated
R1rho data for the 'NS R1rho 3-site linear' model.
Added:
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/cpmg_fit_results/minimise_no_peak_shift.log
Added:
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/cpmg_fit_results/minimise_no_peak_shift.log
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/cpmg_fit_results/minimise_no_peak_shift.log?rev=21902&view=auto
==============================================================================
---
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/cpmg_fit_results/minimise_no_peak_shift.log
(added)
+++
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/cpmg_fit_results/minimise_no_peak_shift.log
Mon Dec 9 13:44:19 2013
@@ -1,0 +1,38 @@
+> > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > >
Max. number of function evaluation
(default): 8000000
+F = 10368.449
+F = 1445.2925
+F = 33.811799
+F = 0.079456641
+F = 0.079196247
+F = 0.079196247
+F = 0.079196247
+F = 0.079196247
+F = 0.079196247
+Error: Minimization failed; INF=7
+> > > # No model set for temperature/pressure dependencies of rate/eq.
constants
+# Chemical shifts are given at reference temperature: 0 C;
+# No simultaneous 180 pulse is applied in MQ sequences
+# Minimization is done. Minimization model is 3
+# F = 0.079196246852353 DF = 0 P_lvl = 0.000000000000000
+
+# type temp/P val err
+PA: 25 0.850029879276267 0.000000000000000 f ? !
+PB: 25 0.049922261890898 0.000000000000000 u ? !
+PC: 25 0.100047858832835 0.000000000000000 u ? !
+
+# type temp/P val err
+KAB: 25 500.991549690434681 0.000000000000000 u ? !
+KAC: 25 0.000000000000000 0.000000000000000 f ? !
+KBC: 25 2003.189830166320235 0.000000000000000 u ? !
+
+# type res nucl ord val err
+CS0_A: 1 N 0 0.000000000000000 0.000000000000000 f ? !
+CS0_B: 1 N 0 -2.991465198310455 0.000000000000000 u ? !
+CS0_C: 1 N 0 8.006033548997912 0.000000000000000 u ? !
+
+# type res nucl/coh temp/P sfrq val err
+R2_A: 1 N-R 25 600 8.000284037933310
0.000000000000000 u g ? !
+R1_A: 1 N-R 25 600 2.000000000000000
0.000000000000000 f g ? !
+R2_A: 1 N-R 25 800 9.000296050530716
0.000000000000000 u g ? !
+R1_A: 1 N-R 25 800 3.000000000000000
0.000000000000000 f g ? !
+>
r21902 - /trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/cpmg_fit_results/minimise_no_peak_shift.log