Plot dhdl from TI

The function plot_ti_dhdl() allows the user to plot the dhdl from TI estimator. Several TI estimators could be passed to the function to give a concerted picture of the whole alchemical transformation. When custom labels are desirable, the user could pass a list of strings to the labels for labelling each alchemical transformation differently. The color of each alchemical transformation could also be set by passing a list of color string to the colors. The unit in the y axis could be labelled to other units by setting units, which by default is \(kT\). The user can pass matplotlib.axes.Axes into the function to have the dhdl drawn on a specific axes.

Please check How to plot TI dhdl for usage.

API Reference

alchemlyb.visualisation.plot_ti_dhdl(dhdl_data: Any, labels: None | list[str] = None, colors: None | list[str] = None, units: None | str = None, ax: None | Axes = None) → Axes[source]

Plot the dhdl of TI.

Parameters:

  • dhdl_data (TI or list) – One or more TI estimator, where the dhdl value will be taken from.

  • labels (List) – list of labels for labelling all the alchemical transformations.

  • colors (List) – list of colors for plotting all the alchemical transformations. Default: [‘r’, ‘g’, ‘#7F38EC’, ‘#9F000F’, ‘b’, ‘y’]

  • units (str) – The unit of the estimate. The default is None, which is to use the unit in the input. Setting this will change the output unit.

  • ax (matplotlib.axes.Axes) – Matplotlib axes object where the plot will be drawn on. If ax=None, a new axes will be generated.

Returns:

An axes with the TI dhdl drawn.

Return type:

matplotlib.axes.Axes

Note

The code is taken and modified from Alchemical Analysis.

Changed in version 1.0.0: If no units is given, the units in the input will be used.

Changed in version 0.5.0: The units will be used to change the underlying data instead of only changing the figure legend.

Added in version 0.4.0.