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Relax 3.3.0

135 bytes added, 07:46, 8 September 2014
m
dw parameter formatting.
* Implemented a frqs_squared calculation in the init of target function. This is to speed up the calculations. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Restructured frqs_H to higher dimension in target function. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Moved the calculation of &delta;&omega; and dwH &delta;&omega;<sub>H</sub> out of for loops for model [[MMQ CR72]]. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Removed looping over spin and frequencies for model [[MMQ CR72]]. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Temporary removed check for &delta;&omega; = 0.0 in [[MMQ CR72]]. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Fixed the use of higher dimensional data in [[NS MMQ 2-site]] SQ DQ ZQ. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Fix for documentation in [[NS MMQ 2-site]]/SQ/DQ/ZQ/MQ. Now explains which dimension data should be in. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Changed the reshaping of &delta;&omega; and dwH&delta;&omega;<sub>H</sub>, since it is not dependent on experiment. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Changed the calculation of inner product in model [[NS CPMG 2-site 3D]]. The out argument of numpy.dot is buggy, and should not be used. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Added missing instances of cleaning the data. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Code validation of lib/dispersion/two_point.py. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Code validation of target_functions/relax_disp.py. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* For model [[NS MMQ 3-site]], moved the parameter conversion of dw_AB &delta;&omega;<sub>AB</sub> from target function to lib function. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Removed chi sum initialisation in func_ns_mmq_2site() as this is not used. [https://gna.org/task/?7807 Task #7807]: Speed-up of dispersion models for clustered analysis.
* Documentation fix for the get_back_calc() function in target_function/relax_disp.py. [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 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 &delta;&omega;<sub>H</sub> or dw_AB &delta;&omega;<sub>AB</sub> and dw_BC &delta;&omega;<sub>BC</sub> 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.
* 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 R<sub>1</sub> relaxation rate for the off-resonance R<sub>1&rho;</sub> relaxation dispersion models.
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