Author: bugman
Date: Mon Dec 9 11:11:29 2013
New Revision: 21884
URL: http://svn.gna.org/viewcvs/relax?rev=21884&view=rev
Log:
Added cpmg_fit results for the Fyn SH3 R1rho test suite data using the 3-site
numeric solution.
Added:
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site.in
- copied, changed from r21876,
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.in
- copied, changed from r21876,
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.log
Copied:
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site.in
(from r21876,
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in)
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site.in?p2=trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site.in&p1=trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in&r1=21876&r2=21884&rev=21884&view=diff
==============================================================================
---
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in
(original)
+++
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site.in
Mon Dec 9 11:11:29 2013
@@ -11,16 +11,20 @@
# Set up the model.
set m 3 0
-# Set the parameters.
-set p @ 0 0.9999999 u
-set p @ 1 0.062504111156703 u
-set k @ 0 346.593135661913038 u
+# Set the parameters (at the already found minimum).
+set p @ 0 0.576531903402283 u
+set p @ 1 0.036871721967958 u
+set p @ 2 0.386596374629759 u
+set k @ 0 349.172677335404501 u
+set k @ 1 4.494230664781980 u
+set k @ 2 4.494230664781980 u
set c @ @ 0 0 0 f
-set c @ @ 1 0 4.314915278589107 u
-set r @ R N15 25 600 @ 7.513382903549340 u g
-set l @ N15 25 600 @ 1.603317143873361 u g
-set r @ R N15 25 800 @ 12.247154287911538 u g
-set l @ N15 25 800 @ 2.836630130629836 u g
+set c @ @ 1 0 4.307941328122205 u
+set c @ @ 2 0 -1.614739454824554 u
+set r @ R N15 25 600 @ 5.529350411646063 u g
+set l @ N15 25 600 @ 0.000087239821652 u g
+set r @ R N15 25 800 @ 10.399050915057499 u g
+set l @ N15 25 800 @ 1.267443569515087 u g
# Minimisation.
min
Copied:
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.in
(from r21876,
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in)
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.in?p2=trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.in&p1=trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in&r1=21876&r2=21884&rev=21884&view=diff
==============================================================================
---
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_2site.in
(original)
+++
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.in
Mon Dec 9 11:11:29 2013
@@ -11,16 +11,19 @@
# Set up the model.
set m 3 0
-# Set the parameters.
-set p @ 0 0.9999999 u
-set p @ 1 0.062504111156703 u
-set k @ 0 346.593135661913038 u
+# Set the parameters (at the already found minimum).
+set p @ 0 0.576531903402283 u
+set p @ 1 0.036871721967958 u
+set p @ 2 0.386596374629759 u
+set k @ 0 349.172677335404501 u
+set k @ 1 4.494230664781980 u
set c @ @ 0 0 0 f
-set c @ @ 1 0 4.314915278589107 u
-set r @ R N15 25 600 @ 7.513382903549340 u g
-set l @ N15 25 600 @ 1.603317143873361 u g
-set r @ R N15 25 800 @ 12.247154287911538 u g
-set l @ N15 25 800 @ 2.836630130629836 u g
+set c @ @ 1 0 4.307941328122205 u
+set c @ @ 2 0 1.614739454824554 u
+set r @ R N15 25 600 @ 5.529350411646063 u g
+set l @ N15 25 600 @ 1.625350776218974 f g
+set r @ R N15 25 800 @ 10.399050915057499 u g
+set l @ N15 25 800 @ 2.879266198836596 f g
# Minimisation.
min
Added:
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.log
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.log?rev=21884&view=auto
==============================================================================
---
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.log
(added)
+++
trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/ns_r1rho_3site_linear.log
Mon Dec 9 11:11:29 2013
@@ -1,0 +1,32 @@
+> > > > > > > > > > > > > > > > > > > > > > > > > > > > > Max. number of
function evaluation (default): 10000000
+F = 434.55606
+F = 434.55606
+F = 434.55606
+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 = 434.556063490953306 DF = 0 P_lvl = 0.000000000000000
+
+# type temp/P val err
+PA: 25 0.576531903401039 0.000000000000000 f ? !
+PB: 25 0.036871721968023 0.000000000000000 u ? !
+PC: 25 0.386596374630938 0.000000000000000 u ? !
+
+# type temp/P val err
+KAB: 25 349.172677337379241 0.000000000000000 u ? !
+KAC: 25 4.494230664700468 0.000000000000000 u ? !
+KBC: 25 0.000000000000000 0.000000000000000 f ? !
+
+# type res nucl ord val err
+CS0_A: 55 N 0 0.000000000000000 0.000000000000000 f ? !
+CS0_B: 55 N 0 4.307941328130559 0.000000000000000 u ? !
+CS0_C: 55 N 0 -1.614739455215544 0.000000000000000 u ? !
+
+# type res nucl/coh temp/P sfrq val err
+R2_A: 55 N-R 25 600 5.529350411755523
0.000000000000000 u g ? !
+R1_A: 55 N-R 25 600 0.000087239478337
0.000000000000000 u g ? !
+R2_A: 55 N-R 25 800 10.399050915089315
0.000000000000000 u g ? !
+R1_A: 55 N-R 25 800 1.267443569569412
0.000000000000000 u g ? !
+>
r21884 - /trunk/test_suite/shared_data/dispersion/Fyn_SH3_R1rho/cpmg_fit_results/