Stephen2252Ro
Stephen2252Ro
/ double2.h
Created
April 14, 2022 12:47
— forked from jmbr/double2.h
Simple example of the RATTLE algorithm
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| #ifndef DOUBLE2_H | |
| #define DOUBLE2_H | |
| #include <cmath> | |
| #include <ostream> | |
| #include <initializer_list> | |
| struct double2 { | |
| union { |
Stephen2252Ro
/ compute_distance_matrix.py
Created
April 14, 2022 12:35
— forked from jmbr/compute_distance_matrix.py
Compute RMS distances between frames in an mdtraj Trajectory object
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| import numpy as np | |
| import mdtraj as md | |
| import tqdm | |
| def compute_distance_matrix(trajectory: md.Trajectory) -> np.ndarray: | |
| """Compute distance matrix. | |
| """ | |
| topology = trajectory.topology |