Class Relax_fit

Instance Methods

__init__(self, pipe_name=None, pipe_bundle=None, file_root='rx', results_dir=None, grid_inc=11, mc_sim_num=500, view_plots=True)
Perform relaxation curve fitting.

run(self)
Set up and run the curve-fitting.

error_analysis(self)
Perform an error analysis of the peak intensities.

check_vars(self)
Check that the user has set the variables correctly.

Method Details

__init__(self, pipe_name=None, pipe_bundle=None, file_root='rx', results_dir=None, grid_inc=11, mc_sim_num=500, view_plots=True)
(Constructor)

Perform relaxation curve fitting.

To use this auto-analysis, a data pipe with all the required data needs to be set up. This data pipe should contain the following:

• All the spins loaded.
• Unresolved spins deselected.
• All the peak intensities loaded and relaxation delay times set.
• Either the baseplane noise RMSD values should be set or replicated spectra loaded.

Parameters:

• pipe_name (str) - The name of the data pipe containing all of the data for the analysis.
• pipe_bundle (str) - The data pipe bundle to associate all spawned data pipes with.
• file_root (str) - File root of the output filea.
• results_dir (str) - The directory where results files are saved.
• grid_inc (int) - Number of grid search increments.
• mc_sim_num (int) - The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.
• view_plots (bool) - Flag to automatically view grace plots after calculation.