Source code for matador.utils.hull_utils

# coding: utf-8
# Distributed under the terms of the MIT License.

""" This file implements some useful geometric functions for the
construction and manipulation of convex hulls.


import warnings

import numpy as np

EPS = 1e-12

[docs]def vertices2plane(points): """Convert points (xi, yi, zi) for i=1,..,3 into the equation of the plane spanned by the vectors v12, v13. For unit vectors e(i): v12 x v13 = n = i*e(1) + j*e(2) + k*e(3) and so the equation of the plane is i*x + j*y + k*z + d = 0. Parameters: points (list of np.ndarray): list of 3 3D numpy arrays containing the points comprising the vertex. Returns: callable: a function which will return the vertical distance between the point and the plane: """ v12 = points[1] - points[0] v13 = points[2] - points[0] normal = np.cross(v12, v13) d = -np.sum(, points[0])) # check other points are on the plane, to some precision assert np.abs(, points[2]) + d) < 0 + EPS assert np.abs(, points[1]) + d) < 0 + EPS def get_height_above_plane(structure): """Find the z-coordinate on the plane matching the (x, y) coordinates of the structure, then calculate the difference between this z and the z of the point given. """ x = structure[0] y = structure[1] z = structure[2] if np.abs(normal[2]) < EPS: warnings.warn( f"Normal of plane {normal} is ill-defined. Returning 0 for height above plane." ) return 0 z_plane = -((x * normal[0] + y * normal[1] + d) / normal[2]) height = z - z_plane return height return get_height_above_plane
[docs]def vertices2line(points): """Perform a simple linear interpolation on two points. Parameters: points (list of np.ndarray): list of two 2D numpy arrays. of form [[x1, E1], [x2, E2]]. Returns: (float, float): a tuple containing the gradient and intercept of the line intersecting the two points. """ energy_pair = [points[0][1], points[1][1]] comp_pair = [points[0][0], points[1][0]] gradient = (energy_pair[1] - energy_pair[0]) / (comp_pair[1] - comp_pair[0]) intercept = ( (energy_pair[1] + energy_pair[0]) - gradient * (comp_pair[1] + comp_pair[0]) ) / 2 return gradient, intercept
[docs]def is_point_in_triangle(point, triangle, preprocessed_triangle=False): """Check whether a point is inside a triangle. Parameters: point (np.ndarray): 3x1 array containing the coordinates of the point. triangle (np.ndarray): 3x3 array specifying the coordinates of the triangle vertices. Keyword arguments: preprocessed_triangle (bool): if True, treat the input triangle as already processed, i.e. the array contains the inverse of the barycentric coordinate array. Returns: bool: whether or not the point is found to lie inside the triangle. If all vertices of the triangle lie on the same line, return False. """ if not preprocessed_triangle: cart_planes = barycentric2cart(triangle).T cart_planes[-1, :] = 1 if np.linalg.det(cart_planes) == 0: return False cart_plane_inv = np.linalg.inv(cart_planes) else: cart_plane_inv = triangle barycentric_structure = barycentric2cart(point.reshape(1, 3)).T barycentric_structure[-1, :] = 1 plane_barycentric_structure = cart_plane_inv @ barycentric_structure return (plane_barycentric_structure >= 0 - EPS).all()
[docs]def barycentric2cart(structures): """Convert ternary (x, y) in A_x B_y C_{1-x-y} to positions projected onto 2D plane. Input structures array is of the form: [ [l(1)_0, l(2)_0, Eform_0], [l(1)_n, l(2)_n, Eform_n] ] where l3 = 1 - l2 - l1 are the barycentric coordinates of the point in the triangle defined by the chemical potentials. Parameters: structures (list of np.ndarray): list of 3D numpy arrays containing input points. Returns: list of np.ndarray: list of numpy arrays containing converted coordinates. """ structures = np.asarray(structures) cos30 = np.cos(np.pi / 6) cos60 = np.cos(np.pi / 3) coords = np.zeros_like(structures) coords[:, 0] = structures[:, 0] + structures[:, 1] * cos60 coords[:, 1] = structures[:, 1] * cos30 coords[:, 2] = structures[:, -1] return coords
[docs]class FakeHull: """Implements a thin class to mimic a ConvexHull object that would otherwise be undefined for two points.""" def __init__(self): """Define the used hull properties.""" self.vertices = [0, 1] self.simplices = []