openforcefield.topology.Particle

class openforcefield.topology.Particle[source]

Base class for all particles in a molecule.

A particle object could be an Atom or a VirtualSite.

Warning

This API is experimental and subject to change.

Attributes
molecule

The Molecule this atom is part of.

molecule_particle_index

Returns the index of this particle in its molecule

name

The name of the particle

Methods

from_bson(serialized)

Instantiate an object from a BSON serialized representation.

from_dict(d)

Static constructor from dictionary representation.

from_json(serialized)

Instantiate an object from a JSON serialized representation.

from_messagepack(serialized)

Instantiate an object from a MessagePack serialized representation.

from_pickle(serialized)

Instantiate an object from a pickle serialized representation.

from_toml(serialized)

Instantiate an object from a TOML serialized representation.

from_xml(serialized)

Instantiate an object from an XML serialized representation.

from_yaml(serialized)

Instantiate from a YAML serialized representation.

to_bson()

Return a BSON serialized representation.

to_dict()

Convert to dictionary representation.

to_json([indent])

Return a JSON serialized representation.

to_messagepack()

Return a MessagePack representation.

to_pickle()

Return a pickle serialized representation.

to_toml()

Return a TOML serialized representation.

to_xml([indent])

Return an XML representation.

to_yaml()

Return a YAML serialized representation.

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(*args, **kwargs)

Initialize self.

from_bson(serialized)

Instantiate an object from a BSON serialized representation.

from_dict(d)

Static constructor from dictionary representation.

from_json(serialized)

Instantiate an object from a JSON serialized representation.

from_messagepack(serialized)

Instantiate an object from a MessagePack serialized representation.

from_pickle(serialized)

Instantiate an object from a pickle serialized representation.

from_toml(serialized)

Instantiate an object from a TOML serialized representation.

from_xml(serialized)

Instantiate an object from an XML serialized representation.

from_yaml(serialized)

Instantiate from a YAML serialized representation.

to_bson()

Return a BSON serialized representation.

to_dict()

Convert to dictionary representation.

to_json([indent])

Return a JSON serialized representation.

to_messagepack()

Return a MessagePack representation.

to_pickle()

Return a pickle serialized representation.

to_toml()

Return a TOML serialized representation.

to_xml([indent])

Return an XML representation.

to_yaml()

Return a YAML serialized representation.

Attributes

molecule

The Molecule this atom is part of.

molecule_particle_index

Returns the index of this particle in its molecule

name

The name of the particle