plot_memb_hbonds.py

import os
import matplotlib.pyplot as plt
import numpy as np

output_file_path = '/Users/nikipaspali/Desktop/MD_5/sorted_results.txt'
with open(output_file_path, 'r') as output_file:
    lines = output_file.readlines()
x_labels = [line.split('_')[0] for line in lines]
y_values = [float(line.split(': ')[1].strip()) for line in lines]
filtered_indices = [i for i, value in enumerate(y_values) if value > 10 and not x_labels[i].startswith('POPC')]
filtered_x_labels = [x_labels[i] for i in filtered_indices]
filtered_y_values = [y_values[i] for i in filtered_indices]
colors = plt.cm.viridis(np.linspace(0, 1, len(filtered_x_labels)))

fig, ax = plt.subplots(figsize=(18, 12)) 
bars = ax.bar(filtered_x_labels, filtered_y_values, color=colors)
plt.xlabel('Residue', fontsize=32, fontweight='bold')
plt.ylabel('Occupancy (%)', fontsize=28, fontweight='bold')
plt.title('GnRH1R-Membrane Hydrogen bonds', fontsize=32, fontweight='bold')
plt.xticks(rotation=65, ha='center', fontsize=26)  
plt.yticks(fontsize=28) 

for bar, value, label in zip(bars, filtered_y_values, filtered_x_labels):
    height = bar.get_height()
    width = bar.get_width()
    x = bar.get_x() + width / 2

    if label in ['R179', 'S55', 'E111']:
        ax.text(x, height + 10, f'{value:.2f}%', ha='center', va='center',
                fontsize=18, color='black', bbox=dict(facecolor='white', edgecolor='black', boxstyle='round,pad=0.3'),
                rotation=90)
    else:
        ax.text(x, height / 2, f'{value:.2f}%', ha='center', va='center',
                fontsize=18, color='black', bbox=dict(facecolor='white', edgecolor='black', boxstyle='round,pad=0.3'),
                rotation=90)

ax.tick_params(axis='both', which='both', direction='out', length=10, width=2)
plt.savefig('/Users/nikipaspali/Desktop/MD_6/memb_hbonds.pdf', bbox_inches='tight')
plt.show()