moleculekit.dihedral module

moleculekit.dihedral.dihedralAngle(pos, box=None)

Calculates a dihedral angle.

Parameters

• pos (np.ndarray) – An array of 4x3 size where each row are the coordinates of an atom defining the dihedral angle

• box (np.ndarray) – The size of the periodic box

Returns

angle – The angle in radians

Return type

float

moleculekit.dihedral.dihedralAngleFrames(pos, box)

moleculekit.dihedral.dihedralAngleFull(pos, box=None)

Calculates a dihedral angle.

Parameters

• pos (np.ndarray) – An array of 4x3 size where each row are the coordinates of an atom defining the dihedral angle

• box (np.ndarray) – The size of the periodic box

moleculekit.dihedral.wrapBondedDistance(d, box)

moleculekit.dihedral.wrapDistance(d, box)