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 kcal/mol. 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='kcal/mol', ax=None)¶ Plot the dhdl of TI.
- Parameters
dhdl_data (
TI
or list) – One or moreTI
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. Default: ‘kcal/mol’
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
Notes
The code is taken and modified from : Alchemical Analysis