r21915 - /trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/ -- December 09, 2013 - 17:21

Author: bugman
Date: Mon Dec  9 17:21:19 2013
New Revision: 21915

URL: http://svn.gna.org/viewcvs/relax?rev=21915&view=rev
Log:
Updated the relax results for the synthetic data of the 'NS R1rho 3-site 
linear' dispersion model.


Added:
    
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/disp_1_N.agr.bz2
   (with props)
    
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.log.bz2
   (with props)
    
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/state.bz2
   (with props)
Modified:
    
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.py

Added: 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/disp_1_N.agr.bz2
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/disp_1_N.agr.bz2?rev=21915&view=auto
==============================================================================
Binary file - no diff available.

Propchange: 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/disp_1_N.agr.bz2
------------------------------------------------------------------------------
    svn:mime-type = application/octet-stream

Added: 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.log.bz2
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.log.bz2?rev=21915&view=auto
==============================================================================
Binary file - no diff available.

Propchange: 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.log.bz2
------------------------------------------------------------------------------
    svn:mime-type = application/octet-stream

Modified: 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.py?rev=21915&r1=21914&r2=21915&view=diff
==============================================================================
--- 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.py
 (original)
+++ 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/solution.py
 Mon Dec  9 17:21:19 2013
@@ -92,7 +92,7 @@
 relax_data.read(ri_id='800MHz', ri_type='R1', frq=800e6, 
file='R1_800MHz.out', dir='..', mol_name_col=1, res_num_col=2, 
res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
 
 # Change the model.
-relax_disp.select_model('NS R1rho 3-site')
+relax_disp.select_model('NS R1rho 3-site linear')
 
 # The R20 keys.
 r20_600_key = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=600e6)
@@ -101,25 +101,25 @@
 # Manually set the parameter values.
 spin = cdp.mol[0].res[0].spin[0]
 spin.r2 = {
-    r20_600_key:   8.0,
-    r20_800_key:   9.0,
+    r20_600_key:   8.000284037933310,
+    r20_800_key:   9.000296050530716,
 }
-spin.pA = 0.85
-spin.pB = 0.05
-spin.pC = 0.10
-spin.kAB = 500.0
-spin.kAC = 0.0
-spin.kBC = 2000.0
-spin.dw_AB = -3.0
-spin.dw_AC =  8.0
-spin.dw_BC = 11.0
+spin.pA = 0.850029879276267
+spin.pB = 0.049922261890898
+spin.pC = 0.100047858832835
+spin.kex_AB = 500.991549690434681
+spin.kex_AC = 0.0
+spin.kex_BC = 2003.189830166320235
+spin.dw_AB = -2.991465198310455
+spin.dw_AC =  8.006033548997912
+spin.dw_BC = spin.dw_AC - spin.dw_AB
 
 # Calculate.
 calc()
+print("%-40s %20.15f" % ("chi2:", spin.chi2))
 
 # Minimisation.
-grid_search(inc=7)
-minimise('simplex', constraints=True)
+#minimise('simplex', constraints=True)
 
 # Plot the dispersion curves.
 relax_disp.plot_disp_curves(dir='.', num_points=100, extend=0, force=True)

Added: 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/state.bz2
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/state.bz2?rev=21915&view=auto
==============================================================================
Binary file - no diff available.

Propchange: 
trunk/test_suite/shared_data/dispersion/ns_r1rho_3site_linear/relax_results/state.bz2
------------------------------------------------------------------------------
    svn:mime-type = application/octet-stream