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.

The units variable is for labelling only. Changing it doesn’t change the unit of the underlying variable, which is in the unit of \(kT\).

New in version 0.4.0.