GunnerLab / Stable-MCCE

Stable version of MCCE.
MIT License
8 stars 14 forks source link

Add ms_crg_analysis.py to bin/ #292

Closed CatChenal closed 1 month ago

CatChenal commented 1 month ago

New module: ms_crg_analysis.py

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
"""