Closed stefsmeets closed 2 months ago
Some ideas to streamline the api:
cartesian_to_spherical
Orientations.get_vectors_spherical()
plots.rectilinear_plot(orientations=rotational_traj)
Orientations.plot_rectilinear()
plots.bond_length_distribution(orientations=rotational_traj, bins=1000)
Orientations.plot_bond_length_distribution()
plots.unit_vector_autocorrelation(orientations=rotational_traj)
Orientations.plot_unit_vector_autocorrelation()
autocorrelation = mean_squared_angular_displacement(traj.vectors)
Orientations.mean_squared_angular_displacement()
rotations.py
orientations.py
Also take note of #301
Also consider changing the initializer:
Orientations.from_trajectory(...)
Returns:
@dataclass class Orientations: vectors: np.ndarray
Some ideas to streamline the api:
cartesian_to_spherical
->Orientations.get_vectors_spherical()
plots.rectilinear_plot(orientations=rotational_traj)
->Orientations.plot_rectilinear()
plots.bond_length_distribution(orientations=rotational_traj, bins=1000)
->Orientations.plot_bond_length_distribution()
plots.unit_vector_autocorrelation(orientations=rotational_traj)
->Orientations.plot_unit_vector_autocorrelation()
autocorrelation = mean_squared_angular_displacement(traj.vectors)
->Orientations.mean_squared_angular_displacement()
rotations.py
->orientations.py
?Also take note of #301