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, labels=None, colors=None, units='kT', ax=None)

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 label for the unit of the estimate. Default: “kT”

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

New in version 0.4.0.