Includes WeightedCorr class and refactored code from MG.
Module docstring:
__doc__ = """
Module `ms_crg_analysis.py` holds functions/classes to process MCCE
microstates into charge microstates for residues of interest (default:
ionizable residues), or for all residues if list variable `res_of_interest`
is empty.
There are two tasks defined as functions that the cli can call:
- Produce a charged microstate analysis using weighted correlation,
along with various plots.
- Return the <top_n> microstates into a csv file.
Note:
The -top_n command line argument acts as a switch: if a value is given, the
top n charge microstates are calculated and saved in a csv file. To obtain the
charge-microstates analysis with correlation, do not include -top_n.
Output files:
Plots:
Histogram figure: enthalpy_dis.pdf
Plot of unique charge distribution: all_en_cr_vs_log(count).pdf
Correlation heat map: corr.pdf
CSV files:
all_res_crg.csv
all_res_crg_count.csv
top_<top_n>_crg_ms.csv
"""
New module: ms_crg_analysis.py
Includes
WeightedCorr class
and refactored code from MG.Module docstring: