NarupaFrame

class narupatools.frame.frame.NarupaFrame(raw_frame: Optional[narupa.protocol.trajectory.frame_pb2.FrameData] = None)

Wrapper around a protobuf FrameData.

This subclass explicitly is an implementation of a mutable mapping between string keys and arbitrary values.

Inheritance

Methods

__init__	Initialize self.
copy
get	Get the value for a given key, returning value if the key is not present.
get_float_value	Get a float value with a given key.
get_string_value	Get a string value with a given key.
items	Iterate over the keys and values of the Frame.
keys	Iterate over the keys of the Frame.
set_float_array	Set an homogeneous array of floats in an existing or a new key.
set_float_value	Set a single float value with the given key.
set_index_array	Set an homogeneous array of indices in an existing or a new key.
set_string_array	Set an homogeneous array of strings in an existing or a new key.
set_string_value	Set a single string value with the given key.
values	Iterate over the values of the Frame.

__init__(raw_frame: Optional[narupa.protocol.trajectory.frame_pb2.FrameData] = None)

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

copy() → narupa.trajectory.frame_data.FrameData

get(key: narupatools.frame.fields.FrameKey[TFrom, TTo]) → TTo

get(key: narupatools.frame.fields.FrameKey[TFrom, TTo], value: Optional[TDefault] = None) → Union[TTo, TDefault]

get(key: str, value: Optional[TDefault] = None) → Any

Get the value for a given key, returning value if the key is not present.

Parameters

• key – Key to lookup.

• value – Default value to use if the key is absent.

Returns

The value for the given key if it is present, otherwise the default return value.

get_float_value(key: str) → float

Get a float value with a given key.

Parameters

key – Key to lookup.

Returns

String value for the given key.

Raises

KeyError – Given key is absent in this frame.

get_string_value(key: str) → str

Get a string value with a given key.

Parameters

key – Key to lookup.

Returns

String value for the given key.

Raises

KeyError – Given key is absent in this frame.

items() → Generator[Tuple[str, Any], None, None]

Iterate over the keys and values of the Frame.

keys() → Generator[str, None, None]

Iterate over the keys of the Frame.

set_float_array(key, value)

Set an homogeneous array of floats in an existing or a new key.

Parameters

• key – The key under which to store the array.

• value – The array to store.

set_float_value(key: str, value: SupportsFloat) → None

Set a single float value with the given key.

Parameters

• key – Key to set.

• value – Value to set.

set_index_array(key, value)

Set an homogeneous array of indices in an existing or a new key.

Parameters

• key – The key under which to store the array.

• value – The array to store.

set_string_array(key, value)

Set an homogeneous array of strings in an existing or a new key.

Parameters

• key – The key under which to store the array.

• value – The array to store.

set_string_value(key: str, value: Any) → None

Set a single string value with the given key.

Parameters

• key – Key to set.

• value – Value to set.

values() → Generator[Any, None, None]

Iterate over the values of the Frame.

Attributes

array_keys
bond_orders
bond_pairs
box_vectors
chain_count
chain_names
kinetic_energy
particle_count
particle_elements
particle_names
particle_positions
particle_residues
particle_types
potential_energy
raw	Underlying GRPC/protobuf object.
residue_chains
residue_count
residue_ids
residue_names
server_timestamp
shortcuts
used_shortcuts
value_keys

array_keys

bond_orders: List[float]

bond_pairs: List[List[int]]

box_vectors: List[List[float]]

chain_count: int

chain_names: List[str]

kinetic_energy: float

particle_count: int

particle_elements: List[int]

particle_names: List[str]

particle_positions: List[List[float]]

particle_residues: List[int]

particle_types: List[str]

potential_energy: float

raw

Underlying GRPC/protobuf object.

residue_chains: List[int]

residue_count: int

residue_ids: List[int]

residue_names: List[str]

server_timestamp: float

shortcuts

used_shortcuts

value_keys