numpy_utils

pyrosetta.toolbox.numpy_utils.calc_dihedral(c)

Compute a dihedral angle from four points in space.

Args:

c (np.ndarray): Coordinates of four points in space (atoms)

Returns:

float: The dihedral angle

pyrosetta.toolbox.numpy_utils.rigid_transform_3D(A, B)

Compute the translation and rotation to optimally superpose two sets of points using singular value decomposition.

Args:

A (np.ndarray): A set of points B (np.ndarray): A set of points (must have a one-to-one correspondence

to the points in A)

Returns:

tuple: Rotation matrix (np.ndarray) and translation vector (np.array) to

optimally superpose A onto B