pyqmmm.md.hbond_analyzer

Analyze data from hydrogen bonding analysis based on hbond.gnu file.

Functions

analyze_hbonds(file_paths, names, substrate)	Driver for analyzing hbonds from hbond.gnu file
bond_labels(file_path[, ignore_backbone, ...])	Extracts bond labels from gnu file.
compute_hbonds(cpptraj_script, ...)	Calculates the hbonding data if it does not exist.
count_occurrences(file_path, labels)	Counts percent occurrences of each hydrogen bond.
figure_formatting()	Sets formatting for matplotlib.
plot(data, file_path)	Plot single figure for hbonding analysis.
plot_multi(data, file_path)	Plot hbonding comparison between two trajectories.
process_data(count_df, frame_count, name, ...)	Cleans up hbonding data (formats residue names, dataframe index, etc.)