cgsmiles.linalg_functions module¶
- cgsmiles.linalg_functions.dihedral_angle_between(a1, a2, a3, a4)[source]¶
Compute dihedral angle between planes (a1, a2, a3) and (a2, a3, a4).
- cgsmiles.linalg_functions.rotate(positions, angle, origin=array([0, 0]))[source]¶
Rotate positions by angle in 2D about the origin. The angle is given in radians.
- cgsmiles.linalg_functions.rotate_degrees(position, angle, origin=array([0, 0]))[source]¶
Wrapper for rotating about the origin but with angle given in degrees.
- cgsmiles.linalg_functions.rotate_to_axis(positions, align_with)[source]¶
Rotate position array to aling with one of the principle axis or the diagonal.
- cgsmiles.linalg_functions.u_vect(vect)[source]¶
Compute unit vector of vector.
- Parameters:
vect (
numpy.ndarray)- Return type:
- cgsmiles.linalg_functions.vector_angle_degrees(v1, v2)[source]¶
Compute the angle between two vectors in degrees and between 0 180 degrees.
- Parameters:
v1 (
numpy.ndarray)v2 (
numpy.ndarray)
- Returns:
angle in degrees
- Return type: