Author: bugman Date: Thu Aug 21 08:54:22 2014 New Revision: 25133 URL: http://svn.gna.org/viewcvs/relax?rev=25133&view=rev Log: Merged revisions 25096-25132 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ................ r25096 | tlinnet | 2014-08-20 16:01:39 +0200 (Wed, 20 Aug 2014) | 6 lines Inserted return of True/False flags from function which convert models. The flag tells if: - flag if 'No Rex' model for R1rho off-resonance was translated. - flag if 'No Rex' model for R1rho off-resonance was inserted. - flag if R1rho off-resonance was translated to 'R1 fit' models if no R1 data was found. ................ r25097 | tlinnet | 2014-08-20 16:01:41 +0200 (Wed, 20 Aug 2014) | 1 line Changes to systemtest, after the number of returns from function has been altered. ................ r25098 | tlinnet | 2014-08-20 16:01:43 +0200 (Wed, 20 Aug 2014) | 4 lines Inserted into relax_disp auto_analyses, to convert the input models. This will convert/insert the correct 'No Rex' to the corresponding 'No Rex' model for R1rho off-resonance models. It will also translate to the corresponding 'R1 fit' model, if no 'R1 data' has been loaded with relax_data.read() function. ................ r25099 | tlinnet | 2014-08-20 16:09:37 +0200 (Wed, 20 Aug 2014) | 3 lines Lowering of precision in systemtest Relax_disp.test_r1rho_kjaergaard_missing_r1(). This is due to 64/32 bit issues, between analysing on Linux computer, and testing on Mac computer. ................ r25100 | tlinnet | 2014-08-20 16:09:40 +0200 (Wed, 20 Aug 2014) | 8 lines Made the GUI selection of models for relaxation dispersion more simple. After the implementation of a function which will translate the models, the 'No Rex' model will be converted to the 'No Rex' model for R1rho off-resonance. Also the corresponding 'R1 fit' model will be chosen istead, if R1 data has not been loaded. This makes the model selection easier in the GUI interface. ................ r25101 | tlinnet | 2014-08-20 16:19:35 +0200 (Wed, 20 Aug 2014) | 3 lines Bugfix for Relax_disp.test_bug_21715_clustered_indexerror, where only 'R2eff', 'No Rex' is analysed. This special case was not tested inte the translating function. ................ r25102 | tlinnet | 2014-08-20 16:46:32 +0200 (Wed, 20 Aug 2014) | 1 line Shortening the text in the auto_analysis, and raises a warning if R1 data has not been loaded. ................ r25103 | tlinnet | 2014-08-20 18:09:29 +0200 (Wed, 20 Aug 2014) | 6 lines Rewrote the logic of the key-word 'optimise_r2eff' in the auto analyses of relax disp. If R2eff result file exist in the 'pre_run_dir', this is loaded. If the results contain both values, and errors, then no optimisation is performed on the R2eff model. Unless the 'optimise_r2eff' flag is raised, which is not standard. ................ r25104 | tlinnet | 2014-08-20 18:09:32 +0200 (Wed, 20 Aug 2014) | 1 line Fix to systemtest, after changing the keyword to the auto analyses. ................ r25105 | bugman | 2014-08-20 18:12:04 +0200 (Wed, 20 Aug 2014) | 5 lines Fixes for the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test on MS Windows. This is for 32-bit MS Windows systems where the parameter checks need to be loosened. ................ r25106 | bugman | 2014-08-20 18:13:10 +0200 (Wed, 20 Aug 2014) | 5 lines Fixes for the Relax_disp.test_r1rho_kjaergaard_missing_r1 system test on MS Windows. This is for 32-bit MS Windows systems where the parameter checks need to be loosened. ................ r25107 | bugman | 2014-08-20 18:24:03 +0200 (Wed, 20 Aug 2014) | 9 lines Created the specific_analyses.relax_disp.data.is_r1_optimsed() function. This follows from an idea for handling R1 optimisation in the tread at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736. This relaxation dispersion function can be used anywhere that requires the knowledge that R1 values should be fitted during optimisation or if loaded values should be used. ................ r25108 | bugman | 2014-08-20 18:53:18 +0200 (Wed, 20 Aug 2014) | 5 lines Implemented the very basic relax_disp.r1_fit user function. This is as discussed at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6737. ................ r25109 | bugman | 2014-08-20 19:07:00 +0200 (Wed, 20 Aug 2014) | 6 lines Implemented the specific_analyses.relax_disp.parameters.r1_setup() function. This matches the description at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6739 and http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736. ................ r25110 | bugman | 2014-08-20 19:11:12 +0200 (Wed, 20 Aug 2014) | 3 lines Spelling fix for the is_r1_optimised() function name. ................ r25111 | tlinnet | 2014-08-20 19:16:05 +0200 (Wed, 20 Aug 2014) | 6 lines Revert of commit r25002 in branches/R1_fitting. This was not the correct implementation, since copying of 'R2eff' is not really a "parameter", which can be "fitted" in the sence of the dispersion models. Rather, R2eff should be copied, with value.copy() function. ................ r25112 | tlinnet | 2014-08-20 19:16:07 +0200 (Wed, 20 Aug 2014) | 1 line Implemented to the back_end of the value.copy, a "force" flag to overwrite destination value. ................ r25113 | tlinnet | 2014-08-20 19:16:09 +0200 (Wed, 20 Aug 2014) | 1 line Implemented to the front_end of the value.copy, a "force" flag to overwrite destination value. ................ r25114 | tlinnet | 2014-08-20 19:16:10 +0200 (Wed, 20 Aug 2014) | 1 line Copying the R2eff value from the reading of R2eff results in the auto analyses of relax_disp. ................ r25115 | bugman | 2014-08-20 19:18:17 +0200 (Wed, 20 Aug 2014) | 3 lines Fix for the misspelled is_r1_optimised() function. ................ r25116 | bugman | 2014-08-20 19:21:05 +0200 (Wed, 20 Aug 2014) | 8 lines The r1_fit flag is stored in the Disp_minimise_command class and passed into the target function. This matches the details at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736. The specific_analyses.relax_disp.optimisation.Disp_minimise_command class calls is_r1_optimised() and stores the result. This is then passed into the relaxation dispersion target function class. ................ r25117 | tlinnet | 2014-08-20 19:33:41 +0200 (Wed, 20 Aug 2014) | 1 line Modified that 'NS CPMG 2-site expanded' will be preferred before 'NS CPMG 2-site 3D' and 'NS CPMG 2-site star'. ................ r25118 | bugman | 2014-08-20 19:33:47 +0200 (Wed, 20 Aug 2014) | 7 lines Fixes for indentation accidentally committed at r25108. This can be seen at http://thread.gmane.org/gmane.science.nmr.relax.scm/22858. A Vim command was accidentally typed which removed one level of indentation. ................ r25119 | tlinnet | 2014-08-20 19:47:51 +0200 (Wed, 20 Aug 2014) | 3 lines Modified the nesting for 'NS MMQ 3-site linear'. 'NS MMQ 3-site linear' should be able to nest from 'NS MMQ 3-site'. ................ r25120 | tlinnet | 2014-08-20 21:06:27 +0200 (Wed, 20 Aug 2014) | 1 line Fix to unit test, after MODEL_NS_CPMG_2SITE_EXPANDED has been preferred over other numerical CPMG models. ................ r25121 | tlinnet | 2014-08-20 21:06:29 +0200 (Wed, 20 Aug 2014) | 17 lines Modified to unit test, that when model: MODEL_PARAMS_NS_R1RHO_3SITE nest from: MODEL_PARAMS_NS_R1RHO_2SITE the conversion should be: 'r2', 'r2' 'pA', 'pA' 'dw_AB', 'dw' 'kex_AB', 'kex' 'pB', '1 - pA' 'dw_BC', 'dw' 'kex_BC', 'kex' 'kex_AC', 'kex' Here '1 - pA' is a special conversion flag. ................ r25122 | tlinnet | 2014-08-20 21:06:31 +0200 (Wed, 20 Aug 2014) | 1 line Implemented the special flag '1 - pA', when nesting parameters from models with fewer chemical sites. ................ r25123 | tlinnet | 2014-08-20 21:06:33 +0200 (Wed, 20 Aug 2014) | 1 line Implemented the nesting of parameters from a model with fewer chemical sites when nesting for NS R1rho 3sites. ................ r25124 | tlinnet | 2014-08-20 21:06:37 +0200 (Wed, 20 Aug 2014) | 2 lines Inserted systemtest Relax_disp.test_model_nesting_and_param() which will go through all models, and then through all it nested models, testing that all parameters have a conversion. ................ r25125 | tlinnet | 2014-08-20 21:33:23 +0200 (Wed, 20 Aug 2014) | 2 lines Modified systemtest Relax_disp.test_model_nesting_and_param() to only print, when the converted parameter is different from the original parameter. ................ r25126 | tlinnet | 2014-08-20 21:33:26 +0200 (Wed, 20 Aug 2014) | 2 lines Fix for parameter conversion when model is: MODEL_PARAMS_NS_R1RHO_3SITE or MODEL_PARAMS_NS_R1RHO_3SITE_LINEAR. ................ r25127 | tlinnet | 2014-08-20 21:48:37 +0200 (Wed, 20 Aug 2014) | 5 lines Fix for parameter conversion for: MODEL_PARAMS_NS_MMQ_3SITE and MODEL_PARAMS_NS_MMQ_3SITE_LINEAR ................ r25128 | tlinnet | 2014-08-20 22:01:05 +0200 (Wed, 20 Aug 2014) | 23 lines Reverted r25024, related to Linear Constraints change. The command used was: svn merge -r25024:r25023 . ........ r25024 | tlinnet | 2014-08-15 15:11:00 +0200 (Fri, 15 Aug 2014) | 11 lines Modified the Linear Constraints for the exchange rates. For CPMG, the maximum kex should be 10^4, and for R1rho it should be 10^5. This is altered from the value of 10^6. The suggested restraints for 'kex' follows from article, on page 224: Nuclear Magnetic Resonance Methods for Quantifying Microsecond-to-Millisecond Motions in Biological Macromolecules. Palmer-III, Arthur G., Kroenke, Christopher D., Loria, J. Patrick Nucl. Magn. Reson. Biol. Macromol. B, 2001, Vol: 339, pages 204-238. U{DOI: 10.1016/S0076-6879(01)39315-1<http://dx.doi.org/10.1016/S0076-6879%2801%2939315-1>} ........ ................ r25129 | tlinnet | 2014-08-20 22:03:00 +0200 (Wed, 20 Aug 2014) | 13 lines Reverted r25025, related to Linear Constraints change. The command used was: svn merge -r25025:r25024 . ........ r25025 | tlinnet | 2014-08-15 15:11:03 +0200 (Fri, 15 Aug 2014) | 1 line Small fix for systemtest, where precision is lowered on digit after altering the linear constraints. ........ ................ r25130 | tlinnet | 2014-08-20 22:06:40 +0200 (Wed, 20 Aug 2014) | 12 lines Reverted r25027, related to Linear Constraints change. The command used was: svn merge -r25027:r25026 . ........ r25027 | tlinnet | 2014-08-15 15:11:09 +0200 (Fri, 15 Aug 2014) | 1 line Modification to the relax manual, regarding the Linear Constraints for the exchange rate. ........ ................ r25131 | tlinnet | 2014-08-20 23:03:50 +0200 (Wed, 20 Aug 2014) | 1 line Fixes to unit tests, after parameter conversion have been corrected. ................ r25132 | tlinnet | 2014-08-20 23:03:53 +0200 (Wed, 20 Aug 2014) | 1 line Replaced that folder names for writing out results should be with replaced with underscores "_". ................ Added: branches/frame_order_cleanup/test_suite/shared_data/dispersion/bug_21715_clustered_indexerror/non_clustered/No_Rex/ - copied from r25132, trunk/test_suite/shared_data/dispersion/bug_21715_clustered_indexerror/non_clustered/No_Rex/ Removed: branches/frame_order_cleanup/test_suite/shared_data/dispersion/bug_21715_clustered_indexerror/non_clustered/No Rex/results.bz2 Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/auto_analyses/relax_disp.py branches/frame_order_cleanup/docs/latex/dispersion.tex branches/frame_order_cleanup/gui/analyses/auto_relax_disp.py branches/frame_order_cleanup/pipe_control/value.py branches/frame_order_cleanup/specific_analyses/relax_disp/data.py branches/frame_order_cleanup/specific_analyses/relax_disp/model.py branches/frame_order_cleanup/specific_analyses/relax_disp/optimisation.py branches/frame_order_cleanup/specific_analyses/relax_disp/parameters.py branches/frame_order_cleanup/specific_analyses/relax_disp/uf.py branches/frame_order_cleanup/specific_analyses/relax_disp/variables.py branches/frame_order_cleanup/target_functions/relax_disp.py branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py branches/frame_order_cleanup/test_suite/unit_tests/_specific_analyses/_relax_disp/test_model.py branches/frame_order_cleanup/user_functions/relax_disp.py branches/frame_order_cleanup/user_functions/value.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/frame_order_cleanup/auto_analyses/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/relax_disp.py?rev=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/docs/latex/dispersion.tex URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/docs/latex/dispersion.tex?rev=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/gui/analyses/auto_relax_disp.py URL: 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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=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/specific_analyses/relax_disp/uf.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/relax_disp/uf.py?rev=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/specific_analyses/relax_disp/variables.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/relax_disp/variables.py?rev=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/target_functions/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/relax_disp.py?rev=25133&r1=25132&r2=25133&view=diff Removed: branches/frame_order_cleanup/test_suite/shared_data/dispersion/bug_21715_clustered_indexerror/non_clustered/No Rex/results.bz2 URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/dispersion/bug_21715_clustered_indexerror/non_clustered/No%20Rex/results.bz2?rev=25132&view=auto Modified: branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py?rev=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/test_suite/unit_tests/_specific_analyses/_relax_disp/test_model.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/unit_tests/_specific_analyses/_relax_disp/test_model.py?rev=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/user_functions/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/user_functions/relax_disp.py?rev=25133&r1=25132&r2=25133&view=diff Modified: branches/frame_order_cleanup/user_functions/value.py URL: 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