Timeseries Plotter

Plotting support for time series energy properties.

class kbkit.visualization.timeseries.TimeseriesPlotter(props: SystemProperties, start_time: int = 0)

Bases: object

Plotting timeseries of energy properties for a given simulations.

Parameters:

• props (SystemProperties) – SystemProperties object for a given molecular dynamics system.

• start_time (int) – Initial time for plotting.

classmethod from_collection(systems: SystemCollection, system_name: str | int, start_time: int = 0) → TimeseriesPlotter

Initialized TimeseriesPlotter from a SystemCollection object.

Parameters:

• collection (SystemCollection) – SystemCollection object for a given set of systems.

• system (str | int) – Name or index of system in SystemCollection.

• start_time (int) – Initial time for plotting.

Returns:

Initialized TimeseriesPlotter object.

Return type:

TimeseriesPlotter

plot(name: str, units: str | None = None, show_avg: bool = True, figsize: tuple = (9, 4), xlabel: str = 'Time (ns)', ylabel: str | None = None, title: str | None = None, ylim: tuple | None = None, xlim: tuple | None = None, savepath: str | Path | None = None, show: bool = True, **kwargs)

Create a timeseries plot for a given energy property.

Optionally, visualize the running average of the property and report average on figure legend.

Parameters:

• name (str) – Name of property to plot.

• units (str, optional) – Units of desired property. If not provided, property will be displayed in default units.

• show_avg (bool, optional) – Add the running average and the averaged property to the figure.

• figsize (tuple, optional) – Size of the figure to display (height, width).

• xlabel (str, optional) – Label for x-axis.

• ylabel (str, optional) – Label for y-axis.

• title (str, optional) – Title label.

• ylim (tuple, optional) – Limits for y-axis.

• xlim (tuple, optional) – Limits for x-axis.

• savepath (str | Path, optional) – Path to save figure.

• show (bool, optional) – Display the figure.