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Relax 3.3.0

136 bytes added, 19:57, 7 September 2014
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* Fix for sending in number of points in unit tests of model [[LM63]]. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Replaced target function for model [[LM63]], to use higher dimensional numpy array structures. That makes the model much faster. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Fix for replacement of values with mask, when phi_ex &phi;<sub>ex</sub> is zero. This can be spin specific. System test: Relax_disp.test_hansen_cpmg_data_to_lm63 starts to fail: [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.* Fix for sending in r20 and phi_ex &phi;<sub>ex</sub> as numpy array in unit tests of [[LM63]]. This is after using masks as replacement. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* 1 digit decrease in parameter check in system test: Relax_disp.test_hansen_cpmg_data_to_lm63. It is unknown, why this has occurred. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Methods to replace math domain errors in model IT99, has been replaced with numpy masks. Number of points has been removed, as the masks utility replaces this. p<sub>B</sub> is now moved to be calculated inside. This makes the lib function simpler. Documentation is also fixed. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Implemented model list, which uses parameter of R<sub>2B</sub><sup>0</sup>. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Fix in target function for relax_disp, where model IT99 does not belong to model list with several chemical shift correlated parameters. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Added new variable, for models which has parameters with mixed &delta;&omega;, and has two variables. For example with both &delta;&omega; and dwH or dw_AB and dw_BC or phi_ex_B &phi;<sub>ex</sub><sub>B</sub> and phi_ex_C&phi;<sub>ex</sub><sub>C</sub>. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Added model MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, to list of models who has who &delta;&omega; parameters. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Added new variable, for models which has parameters with mixed &delta;&omega;, and has four variables [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Added function to auto_analysis, to test if it give meaning to write and plot out the parameter. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Made the writing out of parameter p<sub>C</sub>, be tested with the new function. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Implemented models list with phi_ex&phi;<sub>ex</sub>, phi_ex_B&phi;<sub>ex</sub><sub>B</sub>, and phi_ex_C&phi;<sub>ex</sub><sub>C</sub>, and added to test in auto_analyses of relax_disp. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Made use of the dictionary MODEL_PARAMS, to determine if parameter is present. This makes the list of models belonging to parameter lists superfluous. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Removed unnecessary list of models which support a parameter. This functionality already exists with the dictionary MODEL_PARAMS. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Added unit tests regarding model.py and its functions.
* Removed the auto-sorting of models, when performing auto analysis of Relaxation dispersion. This was discussed in: http://thread.gmane.org/gmane.science.nmr.relax.scm/22733, http://thread.gmane.org/gmane.science.nmr.relax.scm/22734, http://thread.gmane.org/gmane.science.nmr.relax.scm/22737. Through this discussion, it has appeared that the order of how models are sorted for analysis, and hence the possibility for nesting, is a complicated case. The order of analysis should be possible to manually put into the auto analysis. This was not the scope of [https://gna.org/support/?3135 sr #3135]: Optimisation of the R1 relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models to implement such a feature. Such a feature could be implemented for the next version of relax. It could be designed as function to "suggest" an order in the GUI. But this functionality would have to wait.
* Removing the 'tex'->'kex' conversion, and 'phi_ex&phi;<sub>ex</sub>' from &delta;&omega; and p<sub>A</sub>. This solution is not a proper implementation, but these parameters should rather be found by grid search.
* Re-inserted "MODEL_NS_CPMG_2SITE_EXPANDED" to be tested in system test test_hansen_cpmg_data_missing_auto_analysis.
* Removed special cases for nesting. Now following order is determined. First sort completed models into: EQ_NUMERIC, EQ_SILICO, EQ_ANALYTIC. Then into year, with newest first. Then number of chemical sites, which reflects number of parameters. Go through the completed models. If the experiment types are the same, then look for: If a completed model has same parameters, then nest from this. If a completed model has all other parameters than R<sub>2</sub><sup>0</sup> parameters, then nest from this. Special cases are taken care of by: MODEL_LM63_3SITE from MODEL_LM63, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR from MODEL_NS_MMQ_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR from MODEL_NS_R1RHO_2SITE, MODEL_MMQ_CR72 from MODEL_CR72. This functionality represents the hard-coding from previous implementation.
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