pysages.methods.ffs

Overview

pysages.methods.ffs.FFSState(xi, bias, ncalls)
pysages.methods.ffs.FFS(cvs, **kwargs)	Constructor of the Forward Flux Sampling method.

Details

Forward Flux Sampling (FFS).

Implementation of the direct version of the FFS algorithm. FFS uses a series of non-intersecting interfaces between the initial and the final states. The initial and final states are defined in terms of an order parameter. The method allows to calculate rate constants and generate transition paths.

class pysages.methods.ffs.FFSState(xi, bias, ncalls)

xi: Array

Alias for field number 0

bias: Array | None

Alias for field number 1

ncalls: int

Alias for field number 2

class pysages.methods.ffs.FFS(cvs, **kwargs)

Constructor of the Forward Flux Sampling method.

Parameters:

• self (FFS) – See parent class

• cvs – See parent class

• args – See parent class

• kwargs – See parent class

snapshot_flags

Indicate the particle properties required from a snapshot.

pysages.methods.ffs.check_input(grid, xi, verbose=False)

Verify whether the initial configuration is a good one.

pysages.methods.ffs.basin_sampling(max_num_snapshots, sampling_time, grid, run, sampler, reference_snapshot, helpers, cv)

Sampling of basing configurations for initial flux calculations.

pysages.methods.ffs.initial_flow(Num_window0, timestep, grid, initial_snapshots, run, sampler, helpers, cv)

Selects snapshots from list generated with basin_sampling.