relentless.model.Ensemble

class relentless.model.Ensemble(T, N, V=None, P=None)

Thermodynamic ensemble.

An ensemble is defined by:

• The temperature T.

• The number N for each particle type. The particle types are strings determined from the keys of N.

• The extent V and/or pressure P.

Parameters:

• T (float) – Temperature of the system.

• N (dict) – Number of particles for each type.

• V (Extent, optional) – Extent of the system.

• P (float, optional) – Pressure of the system.

Methods

copy()	Make a copy of the ensemble.
from_file(filename)	Construct an Ensemble from a JSON file.
from_json(data)	Create from JSON data.
save(filename)	Save as a JSON file.
to_json()	Export to a JSON-compatible dictionary.

Attributes

N	FixedKeyDict: Number of particles of each type.
P	The pressure of the system.
T	The temperature.
V	The extent of the system.
rdf	PairMatrix: Radial distribution function per pair.
types	The types in the ensemble.

property N

FixedKeyDict: Number of particles of each type.

property P

The pressure of the system.

Type:

float

property T

The temperature.

Type:

float

property V

The extent of the system.

Type:

Extent

copy()

Make a copy of the ensemble.

Returns:

A new Ensemble object having the same state.

Return type:

Ensemble

classmethod from_file(filename)

Construct an Ensemble from a JSON file.

Parameters:

filename (str) – The name of the file from which to load data.

Returns:

An new Ensemble object.

Return type:

Ensemble

classmethod from_json(data)

Create from JSON data.

It is assumed that the data is compatible with the object.

Parameters:

data (dict) – JSON data for ensemble.

property rdf

PairMatrix: Radial distribution function per pair.

save(filename)

Save as a JSON file.

Parameters:

filename (str) – The name of the file to save data in.

to_json()

Export to a JSON-compatible dictionary.

Returns:

Ensemble.

Return type:

dict

property types

The types in the ensemble.

Type:

tuple