pyqmmm.md.rmsd_plotter

Plot the RMSD analysis from CPPTraj

Module Contents

Functions

format_plot(→ None)

General plotting parameters for the Kulik Lab.

dat2df(dat_file[, rows_to_skip])

Convert a dat file into a DataFrame.

get_plot(rmsd_df, yaxis_title[, layout])

General plotting function for RMSD.

rmsd_plotter(yaxis_title[, layout])

Attributes

yaxis_title

pyqmmm.md.rmsd_plotter.format_plot() → None[source]

General plotting parameters for the Kulik Lab.

pyqmmm.md.rmsd_plotter.dat2df(dat_file, rows_to_skip=1)[source]

Convert a dat file into a DataFrame.

Parameters:

dat_file (str) – The name of the dat file.

Returns:

df – Dataframe with RMSD data.

Return type:

pd.DataFrame

pyqmmm.md.rmsd_plotter.get_plot(rmsd_df, yaxis_title, layout='wide')[source]

General plotting function for RMSD.

Parameters:

  • rmsd_df (pd.DataFrame) – Dataframe with RMSD data.

  • layout (str) – ‘square’ for square dimensions, ‘wide’ for default.

pyqmmm.md.rmsd_plotter.rmsd_plotter(yaxis_title, layout='wide')[source]
pyqmmm.md.rmsd_plotter.yaxis_title = 'RMSD (Å)'