API reference

Sample

sample.Sample(system, link_traj, mol[, ...])

This class samples a trajectory to determine different properties.

Monte Carlo Sampling

model.Model(link)	This class sets the general parameters which are used to initialize a model.
model.CosineModel(data_link[, n_diff, n_df, ...])	This class sets the Cosine Model to calculate the free energy profile and the diffusion profile.
model.StepModel(data_link[, n_diff, n_df, ...])	This class sets the Step Model to calculate the free energy profile and the diffusion profile.
mc.MC()	This class contains the Monte Carlo part of the diffusion calculation.

Analysis

adsorption	Analyse adsorption in a pore.
angle	Analyse the molecule angle in a pore.
density	Analyse density in a pore.
diffusion	Analyse diffusion in a pore.
freeenergy	Analyse free energy in a pore.
gyration	Analyse gyration radius in a pore.

Utilities

utils	Here popular basic methods are noted.
tables	Print analysis information in table form.
geometry	Here basic geometric functions are noted.