Author: bugman Date: Sat Sep 27 17:58:49 2014 New Revision: 26093 URL: http://svn.gna.org/viewcvs/relax?rev=26093&view=rev Log: Merged revisions 26085,26087-26088 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r26085 | tlinnet | 2014-09-27 12:20:33 +0200 (Sat, 27 Sep 2014) | 12 lines For relaxation dispersion, modified that the Grid search and linear constraints for parameter "k_AB" is between 0-100. The parameter is only used in the TSMFK01 model. The "k_AB" parameter is only for very slow forward exchange rate. The extected values should according to the reference paper: Tollinger, M., Skrynnikov, N. R., Mulder, F. A. A., Forman-Kay, J. D., and Kay, L. E. (2001). Slow dynamics in folded and unfolded states of an sh3 domain. J. Am. Chem. Soc., 123(46), 11341-11352. (10.1021/ja011300z) The paper conserns values of k_AB in the region 0.1 to 5.0. If the exchange rate is any higher value of this, then another model should be used for the analysis. ........ r26087 | tlinnet | 2014-09-27 14:49:46 +0200 (Sat, 27 Sep 2014) | 3 lines Set the default insignificance value to 0.0 instead of 1.0. Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data. ........ r26088 | tlinnet | 2014-09-27 16:33:01 +0200 (Sat, 27 Sep 2014) | 3 lines Modified the Grid search limits for parameter "k_AB" to be between 0.1 and 20.0 rad/s. This is for the TSMFK01 model, where values much above 10/20 is not expected. ........ Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/auto_analyses/relax_disp_repeat_cpmg.py branches/frame_order_cleanup/specific_analyses/relax_disp/parameter_object.py branches/frame_order_cleanup/specific_analyses/relax_disp/parameters.py Propchange: branches/frame_order_cleanup/ ------------------------------------------------------------------------------ --- svnmerge-integrated (original) +++ svnmerge-integrated Sat Sep 27 17:58:49 2014 @@ -1 +1 @@ -/trunk:1-26017,26043-26072 +/trunk:1-26092 Modified: branches/frame_order_cleanup/auto_analyses/relax_disp_repeat_cpmg.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/relax_disp_repeat_cpmg.py?rev=26093&r1=26092&r2=26093&view=diff ============================================================================== --- branches/frame_order_cleanup/auto_analyses/relax_disp_repeat_cpmg.py (original) +++ branches/frame_order_cleanup/auto_analyses/relax_disp_repeat_cpmg.py Sat Sep 27 17:58:49 2014 @@ -106,7 +106,7 @@ # The R2eff/R1rho value in rad/s by which to judge insignificance. If the maximum difference between two points on all dispersion curves for a spin is less than this value, that spin will be deselected. if 'insignificance' not in self.settings: - self.set_self(key='insignificance', value=1.0) + self.set_self(key='insignificance', value=0.0) # A flag which if True will activate R1 parameter fitting via relax_disp.r1_fit for the models that support it. # If False, then the relax_disp.r1_fit user function will not be called. Modified: branches/frame_order_cleanup/specific_analyses/relax_disp/parameter_object.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/relax_disp/parameter_object.py?rev=26093&r1=26092&r2=26093&view=diff ============================================================================== --- branches/frame_order_cleanup/specific_analyses/relax_disp/parameter_object.py (original) +++ branches/frame_order_cleanup/specific_analyses/relax_disp/parameter_object.py Sat Sep 27 17:58:49 2014 @@ -568,13 +568,13 @@ self._add( 'k_AB', scope = 'spin', - default = 1000.0, + default = 2.0, desc = 'The exchange rate from state A to state B', py_type = float, set = 'params', - scaling = 10000, - grid_lower = 1.0, - grid_upper = 10000.0, + scaling = 20, + grid_lower = 0.1, + grid_upper = 20.0, grace_string = '\\qk\\sAB\\N\\Q (rad.s\\S-1\\N)', err = True, sim = True Modified: branches/frame_order_cleanup/specific_analyses/relax_disp/parameters.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/relax_disp/parameters.py?rev=26093&r1=26092&r2=26093&view=diff ============================================================================== --- branches/frame_order_cleanup/specific_analyses/relax_disp/parameters.py (original) +++ branches/frame_order_cleanup/specific_analyses/relax_disp/parameters.py Sat Sep 27 17:58:49 2014 @@ -446,11 +446,10 @@ padw2 >= 0 dw >= 0 0 <= kex <= 2e6 - 0 <= k_AB <= 2e6 0 <= kB <= 2e6 0 <= kC <= 2e6 + 0 <= k_AB <= 100 tex >= 0 - k_AB >= 0 Matrix notation @@ -504,9 +503,11 @@ | | | | | | |-1 0 0 | | kC | | -2e6 | | | | | | | + | 1 0 0 | | k_AB | | 0 | + | | | | | | + |-1 0 0 | | k_AB | | 100 | + | | | | | | | 1 0 0 | | tex | | 0 | - | | | | | | - | 1 0 0 | | k_AB | | 0 | @keyword spins: The list of spin data containers for the block. @@ -621,13 +622,23 @@ break # Exchange rates and times (0 <= k <= 2e6). - elif param_name in ['kex', 'kex_AB', 'kex_AC', 'kex_BC', 'k_AB', 'kB', 'kC']: + elif param_name in ['kex', 'kex_AB', 'kex_AC', 'kex_BC', 'kB', 'kC']: A.append(zero_array * 0.0) A.append(zero_array * 0.0) A[j][param_index] = 1.0 A[j+1][param_index] = -1.0 b.append(0.0) b.append(-2e6 / scaling_matrix[param_index, param_index]) + j += 2 + + # Exchange rates and times (0 <= k_AB <= 100). + elif param_name in ['k_AB']: + A.append(zero_array * 0.0) + A.append(zero_array * 0.0) + A[j][param_index] = 1.0 + A[j+1][param_index] = -1.0 + b.append(0.0) + b.append(-100. / scaling_matrix[param_index, param_index]) j += 2 # Exchange times (tex >= 0).