| #!/usr/bin/python | |
| # -*- coding:utf-8 -*- | |
| import torch | |
| import numpy as np | |
| # a: [N, 3], b: [N, 3] | |
| def compute_rmsd(a, b, aligned=False): # amino acids level rmsd | |
| dist = np.sum((a - b) ** 2, axis=-1) | |
| rmsd = np.sqrt(dist.sum() / a.shape[0]) | |
| return float(rmsd) |