#!/usr/bin/env python
# -*- coding: utf-8 -*-

"""
Example usage of the analyze_qed_mw_distribution API
"""

from analyze_qed_mw_distribution import main_api

print("Running analysis examples...")

# Example 1: Basic usage
print("\nExample 1: Basic usage")
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'])

# Example 2: With custom reference scores
print("\nExample 2: With custom reference scores")
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'], 
         reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}})

# Example 3: With specific conformation rank
print("\nExample 3: With specific conformation rank")
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'], rank=0)

# Example 4: With both custom reference scores and specific conformation rank
print("\nExample 4: With both custom reference scores and specific conformation rank")
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'], 
         reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}}, rank=0)

print("\nAnalysis complete! Check the generated PNG files.")