amep.evaluate.Tkin4#

class amep.evaluate.Tkin4(traj: ParticleTrajectory, skip: float = 0.0, nav: int = 10, ptype: int | None = None, **kwargs)#

Kinetic temperature based on the 4th moment of the velocity distribution.

__init__(traj: ParticleTrajectory, skip: float = 0.0, nav: int = 10, ptype: int | None = None, **kwargs) → None#

Calculates the kinetic temperature based on the 4th moment of the velocity distribution. [1]

References

Parameters:

traj (ParticleTrajectory) – Trajectory object with simulation data.
skip (float, optional) – Skip this fraction at the beginning of the trajectory. The default is 0.0.
nav (int, optional) – Number of frames to consider for the time average. The default is 10.
ptype (float, optional) – Particle type. The default is None.
**kwargs – Other keyword arguments are forwarded to amep.thermo.Tkin4.

Methods

`__init__`(traj[, skip, nav, ptype])	Calculates the kinetic temperature based on the 4th moment of the velocity distribution.
`items`()
`keys`()	The keys to the evaluation object.
`save`(path[, backup, database, name])	Stores the evaluation result in an HDF5 file.
`values`()

Attributes

`avg`	Time-averaged 4th-moment kinetic temperature (averaged over the given number of frames).
`frames`	Mean 4th-moment kinetic temperature for each frame.
`indices`	Indices of all frames for which the mean 4th-moment kinetic temperature has been evaluated.
`name`
`times`	Times at which the mean 4th-moment kinetic temperature is evaluated.

property avg#

Time-averaged 4th-moment kinetic temperature (averaged over the given number of frames).

property frames#

Mean 4th-moment kinetic temperature for each frame.

property indices#

Indices of all frames for which the mean 4th-moment kinetic temperature has been evaluated.

keys() → list[str]#

The keys to the evaluation object.

Used so Evaluation-objects can be used as dictionaries.

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 mean 4th-moment kinetic temperature is evaluated.