Class Relax_disp_rep

The relaxation dispersion analysis for repeated data.

Instance Methods

__init__(self, settings)
Perform a repeated dispersion analysis for settings given.

set_base_cpmg(self, method=None, glob_ini=None, force=False)
Setup base information, but do not load intensity.

set_intensity_and_error(self, pipe_name, glob_ini=None, set_rmsd=None)

do_spectrum_error_analysis(self, pipe_name, set_rep=None)
Do spectrum error analysis, where both replicates per spectrometer frequency and subset is taken into consideration.

set_int(self, methods=None, list_glob_ini=None, set_rmsd=True, set_rep=False, force=False)
Call both the setup of data and the error analysis

calc_r2eff(self, methods=None, list_glob_ini=None, force=False)
Method to calculate R2eff or read previous results.

deselect_all(self, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)
Method to deselect all spins for a pipe.

select_spin(self, spin_id=None, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)
Method to select spins for a pipe.

value_set(self, spin_id=None, val=None, param=None, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)
Use value.set on all pipes.

r20_from_min_r2eff(self, spin_id=None, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)
Will set the grid R20 values from the minimum R2eff values through the r20_from_min_r2eff user function.

minimise_grid_search(self, inc=11, verbosity=0, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)
Use value.set on all pipes.

cluster_spins(self, spin_id=None, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)
Method to select spins for a pipe.

minimise_execute(self, verbosity=1, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False, mc_err_analysis=False)
Use value.set on all pipes.

name_pipe(self, method, model, analysis, glob_ini, clusterid=None)
Generate a unique name for the data pipe.

check_previous_result(self, method=None, model=None, analysis=None, glob_ini=None, clusterid=None, bundle=None)

spin_display_params(self, spin_id=None, pipe_name=None)
Display parameters for model in pipe.

get_dublicates(self, spectrum_ids, cpmg_frqs)
Method which return a list of tubles, where each tuble is a spectrum id and a list of spectrum ids which are replicated

col_int(self, method=None, list_glob_ini=None, selection=None)

plot_int_corr(self, corr_data, show=False, write_stats=False)

get_int_stat_dic(self, list_int_dics=None, list_glob_ini=None)

plot_int_stat(self, int_stat_dic=None, methods=[], list_glob_ini=[], show=False, write_stats=False)

col_r2eff(self, method=None, list_glob_ini=None, selection=None)

plot_r2eff_corr(self, corr_data, show=False, write_stats=False)

get_r2eff_stat_dic(self, list_r2eff_dics=None, list_glob_ini=None)

plot_r2eff_stat(self, r2eff_stat_dic=None, methods=[], list_glob_ini=[], show=False, write_stats=False)

col_min(self, method=None, model=None, analysis=None, list_glob_ini=None, selection=None)

plot_min_corr(self, corr_data, show=False, write_stats=False)

get_min_stat_dic(self, list_r2eff_dics=None, list_glob_ini=None)

plot_min_stat(self, min_stat_dic=None, methods=[], list_glob_ini=[], show=False, write_stats=False)

write_results(self, method=None, model=None, analysis=None, list_glob_ini=None, selection=None, write_disp=True)

write_results_test(self, path=None, model=None, models_tested=None, search=None, param=None, file_name_ini=None)
Create a set of results, text and Grace files for the current data pipe.

write_convert_file(self, file_name=None, path=None, search=None)

create_mc_data(self, number=500, distribution='measured', fixed_error=None, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)
Create MC data.

summarize_results(self, methods=None, model=None, analysis=None, list_glob_ini=None, selections=None)
Collect all results and make statistics

interpreter_start(self)

set_self(self, key, value)
Store to self and settings dictionary

lock_start(self)

lock_stop(self)

status_start(self)

status_stop(self)

Class Variables

opt_func_tol = 1e-25

opt_max_iterations = 10000000

Method Details

r20_from_min_r2eff(self, spin_id=None, methods=None, model=None, model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, force=False)

Will set the grid R20 values from the minimum R2eff values through the r20_from_min_r2eff user function. This will speed up the grid search with a factor GRID_INC^(Nr_spec_freq). For a CPMG experiment with two fields and standard GRID_INC = 21, the speed-up is a factor 441.

write_results_test(self, path=None, model=None, models_tested=None, search=None, param=None, file_name_ini=None)

Create a set of results, text and Grace files for the current data pipe.

Parameters:

• path (str) - The directory to place the files into.
• model (None or str) - The model tested.
• model_tested (None or list of str.) - List of models tested, if the pipe is final.
• param (None or list of str.) - The param to write out.
• file_name_ini (None or str.) - The initial part of the file name for the grace and text files.