Module monte_carlo

Module for performing Monte Carlo simulations for error analysis.

Functions

create_data(method=None)
Function for creating simulation data.

error_analysis(prune=0.0)
Function for calculating errors from the Monte Carlo simulations.

initial_values()
Set the initial simulation parameter values.

off()
Turn simulations off.

on()
Turn simulations on.

select_all_sims(number=None, all_select_sim=None)
Set the select flag of all simulations of all models to one.

setup(number=None, all_select_sim=None)
Function for setting up Monte Carlo simulations.

Variables

__package__ = 'generic_fns'

Imports: deepcopy, sqrt, ndarray, gauss, exists_mol_res_spin_data, pipes, RelaxError, RelaxNoSequenceError, get_specific_fn

Function Details

create_data(method=None)

Function for creating simulation data.

Parameters:

• method (str) - The type of Monte Carlo simulation to perform.

error_analysis(prune=0.0)

Function for calculating errors from the Monte Carlo simulations.

The standard deviation formula used to calculate the errors is the square root of the bias-corrected variance, given by the formula:

              __________________________
             /   1
   sd  =    /  ----- * sum({Xi - Xav}^2)
          \/   n - 1

where

• n is the total number of simulations.
• Xi is the parameter value for simulation i.
• Xav is the mean parameter value for all simulations.

Parameters:

• prune (float) - The amount to prune the upper and lower tails the distribution. If set to 0.0, no simulations will be pruned. If set to 1.0, all simulations will be pruned. This argument should be set 0.0 to avoid meaningless statistics.

select_all_sims(number=None, all_select_sim=None)

Set the select flag of all simulations of all models to one.

Parameters:

• number (int) - The number of Monte Carlo simulations to set up.
• all_select_sim (list of lists of bool) - The selection status of the Monte Carlo simulations. The first dimension of this matrix corresponds to the simulation and the second corresponds to the models.

setup(number=None, all_select_sim=None)

Function for setting up Monte Carlo simulations.

Parameters:

• number (int) - The number of Monte Carlo simulations to set up.
• all_select_sim (list of lists of bool) - The selection status of the Monte Carlo simulations. The first dimension of this matrix corresponds to the simulation and the second corresponds to the instance.