UNPKG

molstar

Version:

A comprehensive macromolecular library.

github.com/molstar/molstar

molstar/molstar

1,524 lines (1,523 loc) • 47.9 kB

JavaScript

/** * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal <david.sehnal@gmail.com> * @author Alexander Rose <alexander.rose@weirdbyte.de> */ export const TransformData = [ [1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 1.0, 0.0, 0.5], [1.0, 0.0, 0.0, 0.5], [-1.0, 0.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.5], [1.0, 0.0, 0.0, 0.25], [0.0, -1.0, 0.0, 0.25], [0.0, 0.0, 1.0, 0.25], [-1.0, 0.0, 0.0, 0.25], [0.0, 1.0, 0.0, 0.25], [0.0, -1.0, 0.0, 0.75], [0.0, 0.0, 1.0, 0.75], [0.0, 1.0, 0.0, 0.75], [1.0, 0.0, 0.0, 0.75], [-1.0, 0.0, 0.0, 0.75], [0.0, 0.0, -1.0, 0.25], [0.0, 0.0, -1.0, 0.75], [1.0, -1.0, 0.0, 0.0], [-1.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 1 / 3], [0.0, 0.0, 1.0, 2 / 3], [1.0, 0.0, 0.0, 2 / 3], [0.0, 1.0, 0.0, 1 / 3], [0.0, -1.0, 0.0, 2 / 3], [1.0, -1.0, 0.0, 1 / 3], [-1.0, 1.0, 0.0, 2 / 3], [-1.0, 0.0, 0.0, 1 / 3], [1.0, 0.0, 0.0, 1 / 3], [0.0, 1.0, 0.0, 2 / 3], [0.0, -1.0, 0.0, 1 / 3], [1.0, -1.0, 0.0, 2 / 3], [-1.0, 1.0, 0.0, 1 / 3], [-1.0, 0.0, 0.0, 2 / 3], [0.0, 0.0, -1.0, 1 / 3], [0.0, 0.0, -1.0, 2 / 3], [0.0, 0.0, 1.0, 5 / 6], [0.0, 0.0, 1.0, 1 / 6], [0.0, 0.0, -1.0, 5 / 6], [0.0, 0.0, -1.0, 1 / 6], ]; export const OperatorData = [ [0, 1, 2], [3, 4, 5], [3, 1, 5], [3, 6, 5], [7, 6, 2], [8, 6, 5], [0, 4, 2], [0, 4, 9], [7, 10, 2], [7, 10, 9], [0, 10, 2], [8, 10, 5], [3, 1, 11], [3, 6, 11], [0, 10, 9], [8, 6, 11], [3, 4, 2], [0, 4, 5], [3, 4, 9], [7, 10, 5], [8, 4, 9], [8, 10, 9], [8, 10, 2], [0, 6, 9], [3, 10, 9], [0, 10, 11], [7, 1, 9], [8, 1, 11], [7, 4, 11], [7, 6, 9], [7, 10, 11], [3, 10, 2], [8, 1, 5], [0, 4, 11], [3, 1, 2], [3, 1, 9], [7, 4, 2], [8, 1, 2], [8, 1, 9], [3, 6, 9], [7, 4, 9], [8, 6, 2], [8, 6, 9], [3, 6, 2], [12, 13, 14], [15, 16, 14], [12, 17, 18], [15, 19, 18], [20, 13, 18], [21, 16, 18], [20, 17, 14], [21, 19, 14], [0, 1, 5], [8, 10, 11], [7, 6, 11], [7, 6, 5], [8, 4, 2], [7, 4, 5], [7, 1, 5], [7, 1, 11], [0, 10, 5], [0, 1, 11], [0, 6, 11], [0, 6, 5], [3, 10, 11], [8, 4, 11], [15, 13, 22], [12, 16, 22], [15, 17, 23], [12, 19, 23], [21, 13, 23], [20, 16, 23], [21, 17, 22], [20, 19, 22], [4, 0, 2], [1, 3, 2], [4, 0, 14], [1, 3, 18], [4, 0, 9], [1, 3, 9], [4, 0, 18], [1, 3, 14], [10, 7, 9], [6, 8, 9], [4, 7, 14], [6, 3, 18], [10, 0, 18], [1, 8, 14], [1, 3, 5], [4, 0, 5], [6, 8, 11], [10, 7, 11], [1, 3, 11], [4, 0, 11], [10, 7, 2], [6, 8, 2], [3, 10, 22], [7, 1, 23], [8, 4, 23], [0, 6, 22], [1, 0, 5], [4, 3, 5], [1, 0, 23], [4, 3, 22], [10, 7, 14], [6, 8, 18], [8, 6, 22], [7, 10, 23], [4, 3, 11], [1, 0, 11], [1, 0, 22], [4, 3, 23], [10, 7, 18], [6, 8, 14], [8, 6, 23], [7, 10, 22], [6, 7, 11], [10, 8, 11], [8, 1, 23], [0, 10, 22], [3, 6, 22], [7, 4, 23], [4, 3, 2], [1, 0, 2], [10, 8, 2], [6, 7, 2], [4, 3, 9], [1, 0, 9], [10, 8, 9], [6, 7, 9], [4, 8, 14], [6, 0, 18], [10, 3, 18], [1, 7, 14], [4, 8, 18], [6, 0, 14], [10, 3, 14], [1, 7, 18], [6, 7, 5], [10, 8, 5], [6, 8, 5], [10, 7, 5], [8, 1, 22], [0, 10, 23], [3, 6, 23], [7, 4, 22], [4, 24, 2], [25, 3, 2], [4, 24, 26], [25, 3, 27], [4, 24, 27], [25, 3, 26], [28, 29, 26], [30, 31, 26], [32, 33, 26], [34, 35, 27], [36, 37, 27], [38, 39, 27], [2, 0, 1], [1, 2, 0], [1, 25, 5], [24, 0, 5], [39, 36, 40], [35, 38, 40], [37, 34, 40], [33, 30, 41], [29, 32, 41], [31, 28, 41], [5, 3, 4], [4, 5, 3], [25, 1, 5], [0, 24, 5], [24, 4, 5], [3, 25, 5], [4, 3, 41], [25, 1, 40], [24, 4, 41], [3, 25, 40], [4, 3, 40], [25, 1, 41], [24, 4, 40], [3, 25, 41], [35, 34, 40], [37, 36, 40], [39, 38, 40], [29, 28, 41], [31, 30, 41], [33, 32, 41], [3, 5, 4], [5, 4, 3], [25, 1, 2], [0, 24, 2], [24, 4, 2], [3, 25, 2], [25, 1, 9], [0, 24, 9], [24, 4, 9], [3, 25, 9], [30, 33, 26], [32, 29, 26], [28, 31, 26], [36, 39, 27], [38, 35, 27], [34, 37, 27], [0, 2, 1], [2, 1, 0], [30, 33, 42], [32, 29, 42], [28, 31, 42], [36, 39, 43], [38, 35, 43], [34, 37, 43], [7, 9, 6], [9, 6, 7], [25, 1, 11], [0, 24, 11], [24, 4, 11], [3, 25, 11], [35, 34, 44], [37, 36, 44], [39, 38, 44], [29, 28, 45], [31, 30, 45], [33, 32, 45], [8, 11, 10], [11, 10, 8], [1, 25, 2], [24, 0, 2], [1, 25, 42], [24, 0, 43], [1, 25, 43], [24, 0, 42], [1, 25, 27], [24, 0, 26], [1, 25, 26], [24, 0, 27], [1, 25, 9], [24, 0, 9], [4, 24, 5], [25, 3, 5], [4, 24, 11], [25, 3, 11], [1, 0, 40], [4, 3, 44], [0, 24, 45], [1, 0, 41], [4, 3, 45], [0, 24, 44], [0, 24, 40], [0, 24, 41], [2, 3, 4], [5, 3, 1], [5, 0, 4], [4, 2, 3], [1, 5, 3], [4, 5, 0], [2, 7, 6], [2, 8, 10], [5, 8, 6], [5, 7, 10], [1, 9, 7], [4, 9, 8], [1, 11, 8], [4, 11, 7], [9, 0, 6], [9, 3, 10], [11, 3, 6], [11, 0, 10], [6, 2, 7], [10, 2, 8], [6, 5, 8], [10, 5, 7], [9, 7, 1], [9, 8, 4], [11, 8, 1], [11, 7, 4], [6, 9, 0], [10, 9, 3], [6, 11, 3], [10, 11, 0], [9, 7, 6], [9, 8, 10], [11, 8, 6], [11, 7, 10], [6, 9, 7], [10, 9, 8], [6, 11, 8], [10, 11, 7], [2, 3, 10], [5, 8, 1], [11, 0, 4], [10, 2, 3], [1, 5, 8], [4, 11, 0], [5, 0, 1], [2, 0, 4], [2, 3, 1], [1, 5, 0], [4, 2, 0], [1, 2, 3], [11, 8, 10], [11, 7, 6], [9, 7, 10], [9, 8, 6], [10, 11, 8], [6, 11, 7], [10, 9, 7], [6, 9, 8], [5, 8, 10], [5, 7, 6], [2, 7, 10], [2, 8, 6], [4, 11, 8], [1, 11, 7], [4, 9, 7], [1, 9, 8], [11, 3, 10], [11, 0, 6], [9, 0, 10], [9, 3, 6], [10, 5, 8], [6, 5, 7], [10, 2, 7], [6, 2, 8], [11, 8, 4], [11, 7, 1], [9, 7, 4], [9, 8, 1], [10, 11, 3], [6, 11, 0], [10, 9, 0], [6, 9, 3], [22, 15, 13], [22, 12, 16], [14, 12, 13], [14, 15, 16], [13, 22, 15], [16, 22, 12], [13, 14, 12], [16, 14, 15], [22, 21, 17], [22, 20, 19], [14, 20, 17], [14, 21, 19], [13, 23, 21], [16, 23, 20], [13, 18, 20], [16, 18, 21], [23, 15, 17], [23, 12, 19], [18, 12, 17], [18, 15, 19], [17, 22, 21], [19, 22, 20], [17, 14, 20], [19, 14, 21], [23, 21, 13], [23, 20, 16], [18, 20, 13], [18, 21, 16], [17, 23, 15], [19, 23, 12], [17, 18, 12], [19, 18, 15], [5, 0, 6], [2, 7, 4], [9, 3, 1], [6, 5, 0], [4, 2, 7], [1, 9, 3], [0, 2, 4], [3, 2, 1], [0, 5, 1], [2, 1, 3], [2, 4, 0], [5, 1, 0], [7, 9, 10], [8, 9, 6], [7, 11, 6], [9, 6, 8], [9, 10, 7], [11, 6, 7], [1, 7, 11], [4, 8, 11], [1, 8, 9], [4, 7, 9], [0, 9, 10], [3, 9, 6], [3, 11, 10], [0, 11, 6], [2, 6, 8], [2, 10, 7], [5, 6, 7], [5, 10, 8], [6, 0, 11], [10, 3, 11], [6, 3, 9], [10, 0, 9], [7, 2, 10], [8, 2, 6], [8, 5, 10], [7, 5, 6], [9, 1, 8], [9, 4, 7], [11, 1, 7], [11, 4, 8], [7, 9, 4], [8, 9, 1], [8, 11, 4], [7, 11, 1], [9, 6, 3], [9, 10, 0], [11, 6, 0], [11, 10, 3], [19, 12, 23], [13, 15, 22], [16, 21, 18], [17, 20, 14], [20, 14, 17], [21, 18, 16], [15, 22, 13], [12, 23, 19], [18, 16, 21], [14, 17, 20], [23, 19, 12], [22, 13, 15], [19, 20, 22], [13, 21, 23], [16, 15, 14], [17, 12, 18], [20, 18, 13], [21, 14, 19], [15, 23, 17], [12, 22, 16], [18, 19, 15], [14, 13, 12], [23, 16, 20], [22, 17, 21], [16, 12, 22], [17, 15, 23], [19, 21, 14], [13, 20, 18], [12, 14, 13], [15, 18, 19], [21, 22, 17], [20, 23, 16], [14, 16, 15], [18, 17, 12], [22, 19, 20], [23, 13, 21], [16, 20, 23], [17, 21, 22], [19, 15, 18], [13, 12, 14], [12, 18, 17], [15, 14, 16], [21, 23, 13], [20, 22, 19], [14, 19, 21], [18, 13, 20], [22, 16, 12], [23, 17, 15], [19, 12, 22], [17, 21, 23], [16, 15, 18], [13, 20, 14], [20, 14, 13], [15, 18, 16], [21, 23, 17], [12, 22, 19], [18, 16, 15], [14, 13, 20], [22, 19, 12], [23, 17, 21], [3, 2, 4], [3, 5, 1], [0, 5, 4], [2, 4, 3], [5, 1, 3], [5, 4, 0], [1, 7, 9], [4, 8, 9], [1, 8, 11], [4, 7, 11], [0, 9, 6], [3, 9, 10], [3, 11, 6], [0, 11, 10], [2, 6, 7], [2, 10, 8], [5, 6, 8], [5, 10, 7], [6, 0, 9], [10, 3, 9], [6, 3, 11], [10, 0, 11], [7, 2, 6], [8, 2, 10], [8, 5, 6], [7, 5, 10], [9, 1, 7], [9, 4, 8], [11, 1, 8], [11, 4, 7], [7, 9, 1], [8, 9, 4], [8, 11, 1], [7, 11, 4], [9, 6, 0], [9, 10, 3], [11, 6, 3], [11, 10, 0], [8, 9, 10], [8, 11, 6], [7, 11, 10], [9, 10, 8], [11, 6, 8], [11, 10, 7], [6, 0, 2], [10, 3, 2], [6, 3, 5], [10, 0, 5], [7, 2, 1], [8, 2, 4], [8, 5, 1], [7, 5, 4], [9, 1, 0], [9, 4, 3], [11, 1, 3], [11, 4, 0], [1, 7, 2], [4, 8, 2], [1, 8, 5], [4, 7, 5], [0, 9, 1], [3, 9, 4], [3, 11, 1], [0, 11, 4], [2, 6, 0], [2, 10, 3], [5, 6, 3], [5, 10, 0], [0, 2, 6], [3, 2, 10], [3, 5, 6], [0, 5, 10], [2, 1, 7], [2, 4, 8], [5, 1, 8], [5, 4, 7], [16, 12, 14], [13, 21, 18], [19, 15, 23], [17, 20, 22], [12, 14, 16], [21, 18, 13], [15, 23, 19], [20, 22, 17], [14, 16, 12], [18, 13, 21], [23, 19, 15], [22, 17, 20], [19, 20, 18], [17, 15, 14], [16, 21, 22], [13, 12, 23], [20, 18, 19], [15, 14, 17], [21, 22, 16], [12, 23, 13], [18, 19, 20], [14, 17, 15], [22, 16, 21], [23, 13, 12], [6, 0, 5], [10, 3, 5], [6, 3, 2], [10, 0, 2], [7, 2, 4], [8, 2, 1], [8, 5, 4], [7, 5, 1], [9, 1, 3], [9, 4, 0], [11, 1, 0], [11, 4, 3], [1, 7, 5], [4, 8, 5], [1, 8, 2], [4, 7, 2], [0, 9, 4], [3, 9, 1], [3, 11, 4], [0, 11, 1], [2, 6, 3], [2, 10, 0], [5, 6, 0], [5, 10, 3], [0, 2, 10], [3, 2, 6], [3, 5, 10], [0, 5, 6], [2, 1, 8], [2, 4, 7], [5, 1, 7], [5, 4, 8], [21, 17, 23], [20, 16, 22], [12, 13, 18], [15, 19, 14], [23, 21, 17], [22, 20, 16], [18, 12, 13], [14, 15, 19], [17, 23, 21], [16, 22, 20], [13, 18, 12], [19, 14, 15], [21, 13, 22], [20, 19, 23], [12, 17, 14], [15, 16, 18], [23, 15, 13], [22, 12, 19], [18, 20, 17], [14, 21, 16], [17, 22, 15], [16, 23, 12], [13, 14, 20], [19, 18, 21], [15, 17, 22], [12, 16, 23], [20, 13, 14], [21, 19, 18], [22, 21, 13], [23, 20, 19], [14, 12, 17], [18, 15, 16], [13, 23, 15], [19, 22, 12], [17, 18, 20], [16, 14, 21], [15, 13, 23], [12, 19, 22], [20, 17, 18], [21, 16, 14], [22, 15, 17], [23, 12, 16], [14, 20, 13], [18, 21, 19], [13, 22, 21], [19, 23, 20], [17, 14, 12], [16, 18, 15], [6, 5, 3], [4, 9, 3], [9, 3, 4], [5, 7, 4], [4, 5, 7], [5, 3, 6], ]; export const GroupData = [ [0], [0, 1], [0, 2], [0, 3], [0, 2, 4, 5], [0, 6], [0, 7], [0, 6, 4, 8], [0, 7, 4, 9], [0, 6, 2, 1], [0, 3, 1, 10], [0, 6, 2, 1, 4, 8, 5, 11], [0, 12, 1, 7], [0, 1, 13, 14], [0, 12, 1, 7, 4, 15, 11, 9], [0, 16, 2, 17], [0, 18, 12, 17], [0, 16, 5, 19], [0, 20, 13, 19], [0, 18, 12, 17, 4, 21, 15, 19], [0, 16, 2, 17, 4, 22, 5, 19], [0, 16, 2, 17, 23, 24, 13, 25, 26, 20, 27, 28, 4, 22, 5, 19], [0, 16, 17, 2, 29, 21, 30, 15], [0, 20, 13, 19, 29, 31, 32, 33], [0, 16, 6, 34], [0, 18, 7, 34], [0, 16, 7, 35], [0, 16, 36, 37], [0, 18, 36, 38], [0, 16, 14, 39], [0, 20, 40, 34], [0, 16, 8, 41], [0, 18, 8, 42], [0, 16, 9, 42], [0, 16, 6, 34, 4, 22, 8, 41], [0, 18, 7, 34, 4, 21, 9, 41], [0, 16, 7, 35, 4, 22, 9, 42], [0, 16, 6, 34, 23, 24, 14, 39], [0, 16, 10, 43, 23, 24, 7, 35], [0, 16, 36, 37, 23, 24, 9, 42], [0, 16, 8, 41, 23, 24, 40, 38], [0, 16, 6, 34, 23, 24, 14, 39, 26, 20, 40, 38, 4, 22, 8, 41], [0, 16, 44, 45, 23, 24, 46, 47, 26, 20, 48, 49, 4, 22, 50, 51], [0, 16, 6, 34, 29, 21, 9, 42], [0, 16, 8, 41, 29, 21, 7, 35], [0, 16, 36, 37, 29, 21, 14, 39], [0, 16, 2, 17, 1, 52, 6, 34], [0, 16, 2, 17, 53, 54, 9, 42], [0, 16, 12, 33, 1, 52, 7, 35], [0, 16, 2, 17, 11, 55, 8, 41], [0, 56, 2, 57, 1, 58, 6, 37], [0, 56, 15, 25, 1, 58, 9, 39], [0, 20, 27, 17, 1, 59, 40, 34], [0, 56, 12, 28, 1, 58, 7, 38], [0, 16, 5, 19, 1, 52, 8, 41], [0, 22, 13, 28, 1, 55, 14, 38], [0, 18, 13, 60, 1, 61, 14, 43], [0, 16, 15, 30, 1, 52, 9, 42], [0, 16, 5, 19, 11, 55, 6, 34], [0, 21, 12, 19, 1, 54, 7, 41], [0, 20, 13, 19, 1, 59, 14, 41], [0, 20, 3, 30, 1, 59, 10, 42], [0, 18, 12, 17, 1, 61, 7, 34, 4, 21, 15, 19, 11, 54, 9, 41], [0, 24, 13, 17, 1, 62, 14, 34, 4, 20, 27, 19, 11, 59, 40, 41], [0, 16, 2, 17, 1, 52, 6, 34, 4, 22, 5, 19, 11, 55, 8, 41], [0, 16, 12, 33, 1, 52, 7, 35, 4, 22, 15, 30, 11, 55, 9, 42], [0, 31, 3, 17, 1, 63, 10, 34, 4, 56, 32, 19, 11, 58, 36, 41], [0, 22, 2, 19, 64, 59, 14, 38, 4, 16, 5, 17, 65, 62, 40, 39], [0, 16, 2, 17, 1, 52, 6, 34, 23, 24, 13, 25, 64, 62, 14, 39, 26, 20, 27, 28, 65, 59, 40, 38, 4, 22, 5, 19, 11, 55, 8, 41], [0, 16, 2, 17, 66, 67, 44, 45, 23, 24, 13, 25, 68, 69, 46, 47, 26, 20, 27, 28, 70, 71, 48, 49, 4, 22, 5, 19, 72, 73, 50, 51], [0, 16, 2, 17, 1, 52, 6, 34, 29, 21, 15, 30, 53, 54, 9, 42], [0, 16, 5, 19, 1, 52, 8, 41, 29, 21, 12, 33, 53, 54, 7, 35], [0, 20, 13, 19, 1, 59, 14, 41, 29, 31, 32, 33, 53, 63, 36, 35], [0, 31, 3, 17, 1, 63, 10, 34, 29, 20, 27, 30, 53, 59, 40, 42], [0, 16, 74, 75], [0, 18, 76, 77], [0, 16, 78, 79], [0, 18, 80, 81], [0, 16, 74, 75, 29, 21, 82, 83], [0, 21, 84, 85, 29, 16, 86, 87], [0, 16, 88, 89], [0, 16, 88, 89, 29, 21, 90, 91], [0, 16, 74, 75, 1, 52, 88, 89], [0, 16, 78, 79, 1, 52, 92, 93], [0, 16, 94, 95, 11, 55, 88, 89], [0, 16, 82, 83, 53, 54, 88, 89], [0, 16, 74, 75, 1, 52, 88, 89, 29, 21, 82, 83, 53, 54, 90, 91], [0, 21, 84, 85, 96, 97, 88, 91, 29, 16, 86, 87, 98, 99, 90, 89], [0, 16, 74, 75, 2, 17, 100, 101], [0, 16, 94, 95, 5, 19, 100, 101], [0, 18, 76, 77, 2, 33, 102, 103], [0, 18, 104, 105, 106, 107, 100, 108], [0, 16, 78, 79, 2, 17, 109, 108], [0, 16, 82, 83, 15, 30, 100, 101], [0, 18, 80, 81, 2, 33, 110, 111], [0, 18, 112, 113, 114, 115, 100, 108], [0, 16, 74, 75, 2, 17, 100, 101, 29, 21, 82, 83, 15, 30, 116, 117], [0, 21, 84, 85, 118, 119, 116, 101, 29, 16, 86, 87, 120, 121, 100, 117], [0, 16, 74, 75, 6, 34, 122, 123], [0, 16, 74, 75, 8, 41, 124, 125], [0, 16, 78, 79, 7, 35, 122, 123], [0, 16, 82, 83, 9, 42, 122, 123], [0, 16, 74, 75, 7, 35, 126, 127], [0, 16, 74, 75, 9, 42, 128, 129], [0, 16, 78, 79, 6, 34, 126, 127], [0, 16, 78, 79, 8, 41, 128, 129], [0, 16, 74, 75, 6, 34, 122, 123, 29, 21, 82, 83, 9, 42, 128, 129], [0, 16, 74, 75, 7, 35, 126, 127, 29, 21, 82, 83, 8, 41, 124, 125], [0, 21, 84, 85, 6, 42, 130, 131, 29, 16, 86, 87, 9, 34, 132, 133], [0, 21, 84, 85, 7, 41, 134, 135, 29, 16, 86, 87, 8, 35, 136, 137], [0, 16, 89, 88, 2, 17, 122, 123], [0, 16, 89, 88, 12, 33, 126, 127], [0, 16, 89, 88, 5, 19, 124, 125], [0, 16, 89, 88, 15, 30, 128, 129], [0, 16, 88, 89, 6, 34, 100, 101], [0, 16, 89, 88, 7, 35, 109, 108], [0, 16, 89, 88, 8, 41, 138, 139], [0, 16, 89, 88, 9, 42, 116, 117], [0, 16, 89, 88, 6, 34, 100, 101, 29, 21, 91, 90, 9, 42, 116, 117], [0, 16, 89, 88, 7, 35, 109, 108, 29, 21, 91, 90, 8, 41, 138, 139], [0, 16, 89, 88, 2, 17, 122, 123, 29, 21, 91, 90, 15, 30, 128, 129], [0, 16, 89, 88, 118, 121, 132, 131, 29, 21, 91, 90, 120, 119, 130, 133], [0, 16, 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569, 566, 567, 573, 572, 571, 570], [0, 16], [0, 18], [0, 16, 26, 20], [0, 2, 23, 13], [0, 3, 4, 32], [0, 2, 29, 15], [0, 3, 29, 27], [0, 52], [0, 63], [0, 52, 26, 59], [0, 63, 26, 54], [0, 52, 16, 1], [0, 18, 1, 61], [0, 52, 16, 1, 26, 59, 20, 65], [0, 31, 1, 63], [0, 1, 24, 62], [0, 15, 1, 9], // 'P 1 21/n 1' // X,Y,Z // -X+1/2,Y+1/2,-Z+1/2 // -X,-Y,-Z // X+1/2,-Y+1/2,Z+1/2 [0, 5, 1, 8], // 'P 1 21/a 1' // X,Y,Z // -X+1/2,Y+1/2,-Z // -X,-Y,-Z // X+1/2,-Y+1/2,Z [0, 31, 1, 63, 26, 21, 65, 54], [0, 2, 57, 56], [0, 60, 3, 16], [0, 22, 57, 3], [0, 2, 28, 20], [0, 17, 13, 24], [0, 20, 19, 13, 4, 24, 17, 27], [0, 22, 57, 3, 4, 16, 60, 32], [0, 22, 57, 3, 23, 20, 30, 12, 26, 24, 33, 15, 4, 16, 60, 32], [0, 22, 57, 3, 29, 18, 27, 25], [0, 22, 3, 57, 1, 55, 10, 37], [0, 22, 385, 396, 3, 57, 109, 117], [0, 22, 57, 3, 159, 279, 654, 655, 158, 274, 656, 657, 29, 18, 25, 27, 284, 658, 262, 269, 280, 659, 257, 267], ]; export const SpacegroupNameToIndexMap = { 'P 1': 0, 'P -1': 1, 'P 1 2 1': 2, 'P 1 21 1': 3, 'C 1 2 1': 4, 'P 1 m 1': 5, 'P 1 c 1': 6, 'C 1 m 1': 7, 'C 1 c 1': 8, 'P 1 2/m 1': 9, 'P 1 21/m 1': 10, 'C 1 2/m 1': 11, 'P 1 2/c 1': 12, 'P 1 21/c 1': 13, 'C 1 2/c 1': 14, 'P 2 2 2': 15, 'P 2 2 21': 16, 'P 21 21 2': 17, 'P 21 21 21': 18, 'C 2 2 21': 19, 'C 2 2 2': 20, 'F 2 2 2': 21, 'I 2 2 2': 22, 'I 21 21 21': 23, 'P m m 2': 24, 'P m c 21': 25, 'P c c 2': 26, 'P m a 2': 27, 'P c a 21': 28, 'P n c 2': 29, 'P m n 21': 30, 'P b a 2': 31, 'P n a 21': 32, 'P n n 2': 33, 'C m m 2': 34, 'C m c 21': 35, 'C c c 2': 36, 'A m m 2': 37, 'A b m 2': 38, 'A m a 2': 39, 'A b a 2': 40, 'F m m 2': 41, 'F d d 2': 42, 'I m m 2': 43, 'I b a 2': 44, 'I m a 2': 45, 'P 2/m 2/m 2/m': 46, 'P m m m': 46, 'P 2/n 2/n 2/n': 47, 'P n n n': 47, 'P 2/c 2/c 2/m': 48, 'P c c m': 48, 'P 2/b 2/a 2/n': 49, 'P b a n': 49, 'P 21/m 2/m 2/a': 50, 'P m m a': 50, 'P 2/n 21/n 2/a': 51, 'P n n a': 51, 'P 2/m 2/n 21/a': 52, 'P m n a': 52, 'P 21/c 2/c 2/a': 53, 'P c c a': 53, 'P 21/b 21/a 2/m': 54, 'P b a m': 54, 'P 21/c 21/c 2/n': 55, 'P c c n': 55, 'P 2/b 21/c 21/m': 56, 'P b c m': 56, 'P 21/n 21/n 2/m': 57, 'P n n m': 57, 'P 21/m 21/m 2/n': 58, 'P m m n': 58, 'P 21/b 2/c 21/n': 59, 'P b c n': 59, 'P 21/b 21/c 21/a': 60, 'P b c a': 60, 'P 21/n 21/m 21/a': 61, 'P n m a': 61, 'C 2/m 2/c 21/m': 62, 'C m c m': 62, 'C 2/m 2/c 21/a': 63, 'C m c a': 63, 'C 2/m 2/m 2/m': 64, 'C m m m': 64, 'C 2/c 2/c 2/m': 65, 'C c c m': 65, 'C 2/m 2/m 2/a': 66, 'C m m a': 66, 'C 2/c 2/c 2/a': 67, 'C c c a': 67, 'F 2/m 2/m 2/m': 68, 'F m m m': 68, 'F 2/d 2/d 2/d': 69, 'F d d d': 69, 'I 2/m 2/m 2/m': 70, 'I m m m': 70, 'I 2/b 2/a 2/m': 71, 'I b a m': 71, 'I 21/b 21/c 21/a': 72, 'I b c a': 72, 'I 21/m 21/m 21/a': 73, 'I m m a': 73, 'P 4': 74, 'P 41': 75, 'P 42': 76, 'P 43': 77, 'I 4': 78, 'I 41': 79, 'P -4': 80, 'I -4': 81, 'P 4/m': 82, 'P 42/m': 83, 'P 4/n': 84, 'P 42/n': 85, 'I 4/m': 86, 'I 41/a': 87, 'P 4 2 2': 88, 'P 4 21 2': 89, 'P 41 2 2': 90, 'P 41 21 2': 91, 'P 42 2 2': 92, 'P 42 21 2': 93, 'P 43 2 2': 94, 'P 43 21 2': 95, 'I 4 2 2': 96, 'I 41 2 2': 97, 'P 4 m m': 98, 'P 4 b m': 99, 'P 42 c m': 100, 'P 42 n m': 101, 'P 4 c c': 102, 'P 4 n c': 103, 'P 42 m c': 104, 'P 42 b c': 105, 'I 4 m m': 106, 'I 4 c m': 107, 'I 41 m d': 108, 'I 41 c d': 109, 'P -4 2 m': 110, 'P -4 2 c': 111, 'P -4 21 m': 112, 'P -4 21 c': 113, 'P -4 m 2': 114, 'P -4 c 2': 115, 'P -4 b 2': 116, 'P -4 n 2': 117, 'I -4 m 2': 118, 'I -4 c 2': 119, 'I -4 2 m': 120, 'I -4 2 d': 121, 'P 4/m 2/m 2/m': 122, 'P4/m m m': 122, 'P 4/m 2/c 2/c': 123, 'P4/m c c': 123, 'P 4/n 2/b 2/m': 124, 'P4/n b m': 124, 'P 4/n 2/n 2/c': 125, 'P4/n n c': 125, 'P 4/m 21/b 2/m': 126, 'P4/m b m': 126, 'P 4/m 21/n 2/c': 127, 'P4/m n c': 127, 'P 4/n 21/m 2/m': 128, 'P4/n m m': 128, 'P 4/n 2/c 2/c': 129, 'P4/n c c': 129, 'P 42/m 2/m 2/c': 130, 'P42/m m c': 130, 'P 42/m 2/c 2/m': 131, 'P42/m c m': 131, 'P 42/n 2/b 2/c': 132, 'P42/n b c': 132, 'P 42/n 2/n 2/m': 133, 'P42/n n m': 133, 'P 42/m 21/b 2/c': 134, 'P42/m b c': 134, 'P 42/m 21/n 2/m': 135, 'P42/m n m': 135, 'P 42/n 21/m 2/c': 136, 'P42/n m c': 136, 'P 42/n 21/c 2/m': 137, 'P42/n c m': 137, 'I 4/m 2/m 2/m': 138, 'I4/m m m': 138, 'I 4/m 2/c 2/m': 139, 'I4/m c m': 139, 'I 41/a 2/m 2/d': 140, 'I41/a m d': 140, 'I 41/a 2/c 2/d': 141, 'I41/a c d': 141, 'P 3': 142, 'P 31': 143, 'P 32': 144, 'H 3': 145, 'R 3': 146, 'P -3': 147, 'H -3': 148, 'R -3': 149, 'P 3 1 2': 150, 'P 3 2 1': 151, 'P 31 1 2': 152, 'P 31 2 1': 153, 'P 32 1 2': 154, 'P 32 2 1': 155, 'H 3 2': 156, 'R 3 2': 157, 'P 3 m 1': 158, 'P 3 1 m': 159, 'P 3 c 1': 160, 'P 3 1 c': 161, 'H 3 m': 162, 'R 3 m': 163, 'H 3 c': 164, 'R 3 c': 165, 'P -3 1 2/m': 166, 'P -3 1 m': 166, 'P -3 1 2/c': 167, 'P -3 1 c': 167, 'P -3 2/m 1': 168, 'P -3 m 1': 168, 'P -3 2/c 1': 169, 'P -3 c 1': 169, 'H -3 2/m': 170, 'H -3 m': 170, 'R -3 2/m': 171, 'R -3 m': 171, 'H -3 2/c': 172, 'H -3 c': 172, 'R -3 2/c': 173, 'R -3 c': 173, 'P 6': 174, 'P 61': 175, 'P 65': 176, 'P 62': 177, 'P 64': 178, 'P 63': 179, 'P -6': 180, 'P 6/m': 181, 'P 63/m': 182, 'P 6 2 2': 183, 'P 61 2 2': 184, 'P 65 2 2': 185, 'P 62 2 2': 186, 'P 64 2 2': 187, 'P 63 2 2': 188, 'P 6 m m': 189, 'P 6 c c': 190, 'P 63 c m': 191, 'P 63 m c': 192, 'P -6 m 2': 193, 'P -6 c 2': 194, 'P -6 2 m': 195, 'P -6 2 c': 196, 'P 6/m 2/m 2/m': 197, 'P 6/m m m': 197, 'P 6/m 2/c 2/c': 198, 'P 6/m c c': 198, 'P 63/m 2/c 2/m': 199, 'P 63/m c m': 199, 'P 63/m 2/m 2/c': 200, 'P 63/m m c': 200, 'P 2 3': 201, 'F 2 3': 202, 'I 2 3': 203, 'P 21 3': 204, 'I 21 3': 205, 'P 2/m -3': 206, 'P m -3': 206, 'P 2/n -3': 207, 'P n -3': 207, 'F 2/m -3': 208, 'F m -3': 208, 'F 2/d -3': 209, 'F d -3': 209, 'I 2/m -3': 210, 'I m -3': 210, 'P 21/a -3': 211, 'P a -3': 211, 'I 21/a -3': 212, 'I a -3': 212, 'P 4 3 2': 213, 'P 42 3 2': 214, 'F 4 3 2': 215, 'F 41 3 2': 216, 'I 4 3 2': 217, 'P 43 3 2': 218, 'P 41 3 2': 219, 'I 41 3 2': 220, 'P -4 3 m': 221, 'F -4 3 m': 222, 'I -4 3 m': 223, 'P -4 3 n': 224, 'F -4 3 c': 225, 'I -4 3 d': 226, 'P 4/m -3 2/m': 227, 'P m -3 m': 227, 'P 4/n -3 2/n': 228, 'P n -3 n': 228, 'P 42/m -3 2/n': 229, 'P m -3 n': 229, 'P 42/n -3 2/m': 230, 'P n -3 m': 230, 'F 4/m -3 2/m': 231, 'F m -3 m': 231, 'F 4/m -3 2/c': 232, 'F m -3 c': 232, 'F 41/d -3 2/m': 233, 'F d -3 m': 233, 'F 41/d -3 2/c': 234, 'F d -3 c': 234, 'I 4/m -3 2/m': 235, 'I m -3 m': 235, 'I 41/a -3 2/d': 236, 'I a -3 d': 236, 'P 1 1 2': 237, 'P 1 1 21': 238, 'B 1 1 2': 239, 'B 2': 239, 'A 1 2 1': 240, 'C 1 21 1': 241, 'I 1 2 1': 242, 'I 2': 242, 'I 1 21 1': 243, 'P 1 1 m': 244, 'P 1 1 b': 245, 'B 1 1 m': 246, 'B 1 1 b': 247, 'P 1 1 2/m': 248, 'P 1 1 21/m': 249, 'B 1 1 2/m': 250, 'P 1 1 2/b': 251, 'P 1 1 21/b': 252, 'P 1 21/n 1': 253, 'P 1 21/a 1': 254, 'B 1 1 2/b': 255, 'P 21 2 2': 256, 'P 2 21 2': 257, 'P 21 21 2 (a)': 258, 'P 21 2 21': 259, 'P 2 21 21': 260, 'C 2 2 21a)': 261, 'C 2 2 2a': 262, 'F 2 2 2a': 263, 'I 2 2 2a': 264, 'P 21/m 21/m 2/n a': 265, 'P 42 21 2a': 266, 'I 2 3a': 267, }; export function getSpacegroupIndexFromNumber(num) { // 38 spacegroup variants as given CCP4s symop.lib switch (num) { case 1146: return 146; case 1148: return 149; case 1155: return 157; case 1160: return 163; case 1161: return 165; case 1166: return 171; case 1167: return 173; case 1003: return 237; // 'P 1 1 2' !(dyad along z) case 1004: return 238; // 'P 1 1 21' !(unique axis c) case 1005: return 239; // 'B 1 1 2' 'B 2' case 2005: return 240; // 'A 1 2 1' case 3005: return 241; // 'C 1 21 1' ! (Origin on screw at 1/4X) case 4005: return 242; // 'I 1 2 1' 'I 2' !!! GJK @ 2003-06-02 case 5005: return 243; // 'I 1 21 1' case 1006: return 244; // 'P 1 1 m' case 1007: return 245; // 'P 1 1 b' case 1008: return 246; // 'B 1 1 m' case 1009: return 247; // 'B 1 1 b' case 1010: return 248; // 'P 1 1 2/m' case 1011: return 249; // 'P 1 1 21/m' case 1012: return 250; // 'B 1 1 2/m' case 1013: return 251; // 'P 1 1 2/b' case 1014: return 252; // 'P 1 1 21/b' case 2014: return 253; // 'P 1 21/n 1' case 3014: return 254; // 'P 1 21/a 1' case 1015: return 255; // 'B 1 1 2/b' case 1017: return 256; // 'P 21 2 2' !(unique axis a) case 2017: return 257; // 'P 2 21 2' !(unique axis b) case 1018: return 258; // 'P 21 21 2 (a)' ! origin on 21 21, shift (1/4,1/4,0) case 2018: return 259; // 'P 21 2 21' !(unique axis b) case 3018: return 260; // 'P 2 21 21' !(unique axis a) case 1020: return 261; // 'C 2 2 21a)' ! P212121 with C centring, shift(1/4,0,0) case 1021: return 262; // 'C 2 2 2a' ! C21212a origin on 21 21 case 1022: return 263; // 'F 2 2 2a' ! same as 1018 with face centring shift (1/4,0,0) case 1023: return 264; // 'I 2 2 2a' ! as 1018 with origin shift (1/4,1/4,1/4) case 1059: return 265; // 'P 21/m 21/m 2/n a' case 1094: return 266; // 'P 42 21 2a' ! (as P21212a) origin on 21 21 ie Shift 1/4,1/4,1/4 case 1197: return 267; // 'I 2 3a' ! Expansion of 1023 which is an expansion of 1018 } let offset = 0; if (num > 146) ++offset; if (num > 148) ++offset; if (num > 155) ++offset; if (num > 160) ++offset; if (num > 161) ++offset; if (num > 166) ++offset; if (num > 167) ++offset; return num - 1 + offset; } export function getSpacegroupNumberFromIndex(idx) { if (idx < 146) return idx + 1; if (idx === 146) return 1146; if (idx < 149) return idx + 1 - 1; if (idx === 149) return 1148; if (idx < 157) return idx + 1 - 2; if (idx === 157) return 1155; if (idx < 163) return idx + 1 - 3; if (idx === 163) return 1160; if (idx < 165) return idx + 1 - 4; if (idx === 165) return 1161; if (idx < 171) return idx + 1 - 5; if (idx === 171) return 1166; if (idx < 173) return idx + 1 - 6; if (idx === 173) return 1167; if (idx < 237) return idx + 1 - 7; if (idx === 237) return 1003; if (idx === 238) return 1004; if (idx === 239) return 1005; if (idx === 240) return 2005; if (idx === 241) return 3005; if (idx === 242) return 4005; if (idx === 243) return 5005; if (idx === 244) return 1006; if (idx === 245) return 1007; if (idx === 246) return 1008; if (idx === 247) return 1009; if (idx === 248) return 1010; if (idx === 249) return 1011; if (idx === 250) return 1012; if (idx === 251) return 1013; if (idx === 252) return 1014; if (idx === 253) return 2014; if (idx === 254) return 3014; if (idx === 255) return 1015; if (idx === 256) return 1017; if (idx === 257) return 2017; if (idx === 258) return 1018; if (idx === 259) return 2018; if (idx === 260) return 3018; if (idx === 261) return 1020; if (idx === 262) return 1021; if (idx === 263) return 1022; if (idx === 264) return 1023; if (idx === 265) return 1059; if (idx === 266) return 1094; if (idx === 267) return 1197; throw new Error(`unknown spacegroup index '${idx}'`); } /** Maps spacegroup index to Hermann-Mauguin spacegroup name */ export const SpacegroupName = (function () { const names = Object.create(null); for (const n of Object.keys(SpacegroupNameToIndexMap)) { names[SpacegroupNameToIndexMap[n]] = n; } return names; }()); /** Maps spacegroup index to spacegroup number from International Tables for Crystallography */ export const SpacegroupNumber = (function () { const numbers = Object.create(null); for (const n of Object.keys(SpacegroupNameToIndexMap)) { const idx = SpacegroupNameToIndexMap[n]; numbers[idx] = getSpacegroupNumberFromIndex(idx); } return numbers; }()); /** return -1 if the spacegroup does not exist */ export function getSpacegroupIndex(nameOrNumber) { const index = typeof nameOrNumber === 'number' ? getSpacegroupIndexFromNumber(nameOrNumber) : SpacegroupNameToIndexMap[nameOrNumber]; if (typeof index === 'undefined' || typeof SpacegroupName[index] === 'undefined') return -1; return index; }