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Relax 3.3.0

36 bytes added, 07:44, 8 September 2014
m
Model IT99 internal links.
* Fix for sending in R<sub>2</sub><sup>0</sup> and &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.* Fix for sending in R<sub>2</sub><sup>0</sup> and &delta;&omega; as numpy array in unit tests of [[IT99]]. This is after using masks as replacement. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.* Replaced target function for model [[IT99]], 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.
* Methods to replace math domain errors in model ns_cpmg_2site_expanded, 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. k<sub>AB</sub> and k<sub>BA</sub> is also now calculated here. Documentation is also fixed. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Fix for sending in R<sub>2</sub><sup>0</sup> and &delta;&omega; as numpy array in unit tests of ns_cpmg_2site_expanded. This is after using masks as replacement. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Implemented profiling script for [[NS CPMG 2-site star]] and [[NS CPMG 2-site star full|star full]]. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Copied profiling script to be used for [[LM63]].
* Copied profiling script to model [[IT99]].* Added profiling script for [[IT99]]. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Implemented profiling script for [[LM63]]. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Moved the "eta_scale = 2.0**(-3.0/2.0)" out of lib function for [[MMQ CR72]], since this is only needs to be computed once. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Removed p<sub>A</sub>, p<sub>B</sub> and p<sub>C</sub> from the matrix population function rr1rho_3d_3site_rankN, since they are not used. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Deleted the profiling of eig function profiling script. This was never implemented. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* For all profiling scripts, added conversion to numpy array for CPMG frqs and spin_lock, since some models complained in 3.2.2, that they were of list types. Also fixed [[IT99 ]] to only have 1 spin, since clustering is broken in 3.2.2. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.* Modified super profiling script, to allow input to script, where alternative version of relax is positioned. Collected the variables in a list of lists, for better overview. Added a print out comment to [[IT99]], to remember the bug. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Added comment field to super profiling script. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Math domain fix for [[NS CPMG 2-site expanded]]. This is when t108 or t112 is zero, in the multidimensional array, a division error occurs. The elements are first set to 1.0, to allow for computation. Then elements are later replaced with 1e<sup>100</sup>. Lastly, if the elements are not part of the "True" dispersion point structure, they are cleaned out. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Implemented model list, which uses parameter of inverted relax delay times. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Implemented model list, which uses parameter of R<sub>2B</sub><sup>0</sup>. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> 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 R<sub>1</sub> 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;<sub>ex</sub><sub>B</sub> and &phi;<sub>ex</sub><sub>C</sub>. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> 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 R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Modified nesting function to return all model info for the current model, and the comparable model. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Fix for nesting k<sub>ex</sub>, when model is [[CR72]], and analysed models is [[LM63]]. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Fix for nesting k<sub>ex</sub>, when model is [[CR72]], and analysed models is [[IT99]]. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Added a return from the nesting model, if all fails. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
* Replaced the test, if acquiring the model info to a numerical model from a analytical model. [https://gna.org/support/?3135 Sr #3135]: Optimisation of the R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
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