shnitsel.data.dataset_containers.trajectory

Classes

MetaInformation	Meta information for trajectory setup
Trajectory	Definition of the protocol to support instantiation from

Module Contents

class MetaInformation

Meta information for trajectory setup

input_format: Literal['sharc', 'newtonx', 'ase', 'pyrai2md'] | None = None

input_type: Literal['static', 'dynamic'] | None = None

input_format_version: str | None = None

theory_basis_set: str | None = None

est_level: str | None = None

class Trajectory(ds)

Bases: shnitsel.data.dataset_containers.data_series.DataSeries

Definition of the protocol to support instantiation from xarray dataset structs.

Parameters:

ds (xarray.Dataset)

_is_multi_trajectory = False

property as_frames: shnitsel.data.dataset_containers.frames.Frames

Convert this trajectory to a frames version of this trajectory, where the leading dimension is frame instead of time.

Returns:

Frames

Return type:

The resulting frames instance with a stacked dimension frame and a new coordinate active_trajectory along the frame dimension

property as_trajectory: Self

Convert this trajectory to a trajectory.

Returns:

Self

Return type:

The same object that is already a trajectory

property is_multi_trajectory: bool

Flag whether this is a multi-trajectory container.

Overwritten by child classes that combine multiple trajectories into one object

Return type:

bool

property trajectory_input_path: str | None

Input path from which the trajectory was loaded

Return type:

str | None

property leading_dim: str

The leading dimension along which consistent configurations are indexed. Usually time or frame.

Return type:

str

classmethod get_type_marker()

Return type:

str