Source code for molecool_test.measure

"""
This module is for functions that perform measurements.
"""

import numpy as np


[docs]def calculate_distance(rA, rB): """Calculate the distance between two points. Parameters ---------- rA, rB : np.ndarray The coordinates of each point. Returns ------- distance : float The distance between the two points. Examples -------- >>> r1 = np.array([0, 0, 0]) >>> r2 = np.array([0, 0.1, 0]) >>> calculate_distance(r1, r2) 0.1 """ dist_vec = rA - rB distance = np.linalg.norm(dist_vec) return distance
[docs]def calculate_angle(rA, rB, rC, degrees=False): AB = rB - rA BC = rB - rC theta = np.arccos(np.dot(AB, BC) / (np.linalg.norm(AB) * np.linalg.norm(BC))) if degrees: return np.degrees(theta) else: return theta