amep.evaluate.EkinRot

class amep.evaluate.EkinRot(traj: ParticleTrajectory, inertia: float | ndarray, mode: str = 'total', skip: float = 0.0, nav: int = 10, avgstyle=None, **kwargs)

Bases: BaseEvaluation

Rotational kinetic energy.

__init__(traj: ParticleTrajectory, inertia: float | ndarray, mode: str = 'total', skip: float = 0.0, nav: int = 10, avgstyle=None, **kwargs)

Calculate the rotational kinetic energy of each particle over a trajectory.

Parameters:

• traj (Traj) – Trajectory object with simulation data.

• mode ("total" or "particle") –

  How to return the energy, c.f. thermo.py

  total : sum over all particles particle : individual particle-energies

• skip (float, default=0.0) – Skip this fraction at the beginning of the trajectory.

• nav (int, default=10) – number of frames to consider for the time average.

• **kwargs (Keyword Arguments) – General python keyword arguments to be forwarded to the function f

Methods

__init__(traj, inertia[, mode, skip, nav, ...])	Calculate the rotational kinetic energy of each particle over a trajectory.
items()
keys()
save(path[, backup, database, name])	Stores the evaluation result in an HDF5 file.
values()

Attributes

avg	Time-averaged rotational kinetic energy (averaged over the given number of frames).
frames	Rotational kinetic energy of each particle for each frame.
indices	Indices of all frames for which the rotational kinetic energy has been evaluated.
name
times	Times at which the rotational kinetic energy is evaluated.

property avg

Time-averaged rotational kinetic energy (averaged over the given number of frames).

Returns:

Time-averaged rotational kinetic energy of each particle.

Return type:

np.ndarray

property frames

Rotational kinetic energy of each particle for each frame.

Returns:

Rotational kinetic energy for each frame.

Return type:

np.ndarray

property indices

Indices of all frames for which the rotational kinetic energy has been evaluated.

Returns:

Frame indices.

Return type:

np.ndarray

save(path: str, backup: bool = True, database: bool = False, name: str | None = None) → None

Stores the evaluation result in an HDF5 file.

Parameters:

• path (str) – Path of the ‘.h5’ file in which the data should be stored. If only a directory is given, the filename is chosen as self.name. Raises an error if the given directory does not exist or if the file extension is not ‘.h5’.

• backup (bool, optional) – If True, an already existing file is backed up and not overwritten. This keyword is ignored if database=True. The default is True.

• database (bool, optional) – If True, the results are appended to the given ‘.h5’ file if it already exists. If False, a new file is created and the old is backed up. If False and the given ‘.h5’ file contains multiple evaluation results, an error is raised. In this case, database has to be set to True. The default is False.

• name (str or None, optional) – Name under which the data should be stored in the HDF5 file. If None, self.name is used. The default is None.

Return type:

None.

property times

Times at which the rotational kinetic energy is evaluated.

Returns:

Times at which the rotational kinetic energy is evaluated.

Return type:

np.ndarray