pyqmmm.md.rmsd_clusters_colorcoder

Plots a clustered trajectory by RMSD and identifies the centroid

Module Contents

Functions

dat2df(dat_file[, rows_to_skip])

Convert a the cluster data dat file into a DataFrame.

get_plot(final_df, centroid_frame_ns, yaxis_title, ...)

General plotting function.

rmsd_clusters_colorcoder(yaxis_title, cluster_count[, ...])

Attributes

cluster_count

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

Convert a the cluster data dat file into a DataFrame.

Parameters:

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

Returns:

df – Dataframe with clustering data.

Return type:

pd.DataFrame

pyqmmm.md.rmsd_clusters_colorcoder.get_plot(final_df, centroid_frame_ns, yaxis_title, cluster_count, layout='wide')[source]

General plotting function.

Parameters:

  • final_df (pd.DataFrame) – Dataframe with clustering data.

  • centroid_frame_ns (int) – The frame number of the computed centroid.

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

pyqmmm.md.rmsd_clusters_colorcoder.rmsd_clusters_colorcoder(yaxis_title, cluster_count, layout='wide')[source]
pyqmmm.md.rmsd_clusters_colorcoder.cluster_count