VolterraBasis.Estimator_gle

class VolterraBasis.Estimator_gle(xva_arg, model_class, basis, trunc=1.0, L_obs=None, saveall=True, prefix='', verbose=True, n_jobs=1, **kwargs)[source]

The main class for the position dependent memory extraction holding all data.

Create an instance of the Pos_gle class.

Parameters:
xva_argxarray dataset ([‘time’, ‘x’, ‘v’, ‘a’]) or list of datasets.

Use compute_va() or see its output for format details. The timeseries to analyze. It should be either a xarray timeseries or a listlike collection of them.

basisscikit-learn transformer to get the element of the basis

This class should implement, basis() and deriv() function and deal with periodicity of the data. If a fit() method is defined, it will be called at initialization

saveallbool, default=True

Whether to save all output functions.

prefixstr

Prefix for the saved output functions.

verbosebool, default=True

Set verbosity.

truncfloat, default=1.0

Truncate all correlation functions and the memory kernel after this time value.

L_obs: str, default given by the model

Name of the column containing the time derivative of the observable

__init__(xva_arg, model_class, basis, trunc=1.0, L_obs=None, saveall=True, prefix='', verbose=True, n_jobs=1, **kwargs)[source]

Create an instance of the Pos_gle class.

Parameters:
xva_argxarray dataset ([‘time’, ‘x’, ‘v’, ‘a’]) or list of datasets.

Use compute_va() or see its output for format details. The timeseries to analyze. It should be either a xarray timeseries or a listlike collection of them.

basisscikit-learn transformer to get the element of the basis

This class should implement, basis() and deriv() function and deal with periodicity of the data. If a fit() method is defined, it will be called at initialization

saveallbool, default=True

Whether to save all output functions.

prefixstr

Prefix for the saved output functions.

verbosebool, default=True

Set verbosity.

truncfloat, default=1.0

Truncate all correlation functions and the memory kernel after this time value.

L_obs: str, default given by the model

Name of the column containing the time derivative of the observable

check_volterra_inversion(return_diff=False)[source]

For checking if the volterra equation is correctly inversed Compute the integral in volterra equation using trapezoidal rule. This only check the volterra of the first kind

Parameters:
return_diffbool, default = False

Indicate if you want the result of the intégral or the difference between the result and the expected value

compute_basis_mean(basis_type='force')[source]

Compute mean value of the basis function

compute_corrs(large=False, rank_tol=None, **kwargs)[source]

Compute correlation functions.

Parameters:
largebool, default=False

When large is true, it use a slower way to compute correlation that is less demanding in memory

rank_tol: float, default=None

Tolerance for rank computation in case of projection onto the range of the basis

second_order_method:bool, default = True

If set to False do less computation but prevent to use second_order method in Volterra

compute_effective_mass()[source]

Return average effective mass computed from equipartition with the velocity.

compute_gram_kernel()[source]

Return gram matrix of the kernel part of the basis.

compute_kernel(method='rectangular', k0=None)[source]

Computes the memory kernel.

Parameters:
method{“rectangular”, “midpoint”, “midpoint_w_richardson”,”trapz”,”second_kind_rect”,”second_kind_trapz”}, default=rectangular

Choose numerical method of inversion of the volterra equation

k0float, default=0.

If you give a nonzero value for k0, this is used at time zero for the trapz and second kind method. If set to None, the F-routine will calculate k0 from the second kind memory equation.

compute_mean_force()[source]

Computes the mean force from the trajectories.

compute_pos_effective_mass()[source]

Return position-dependent effective inverse mass

compute_projected_corrs(left_op=None)[source]

Compute correlation between noise and left_op using the projected correlations

describe_data()[source]

Return a description of the data

to_gfpe(model=None, new_obs_name='dE')[source]

Update trajectories to compute derivative of the basis function

Examples using VolterraBasis.Estimator_gle

Memory Kernel Estimation with the usual GLE

Memory Kernel Estimation with the usual GLE

Checking solution of volterra equation

Checking solution of volterra equation

Method comparaison

Method comparaison

Prony Series Estimation

Prony Series Estimation

Memory Kernel fit

Memory Kernel fit

Memory Kernel Estimation

Memory Kernel Estimation

Memory Kernel Estimation with the usual GLE

Memory Kernel Estimation with the usual GLE

Kernel Estimation for 2D observable

Kernel Estimation for 2D observable

Generalized Fokker Planck equation

Generalized Fokker Planck equation

Generalized Fokker Planck equation in underdamped case

Generalized Fokker Planck equation in underdamped case

GLE Integration

GLE Integration