molstar
Version:
A comprehensive macromolecular library.
147 lines • 5.68 kB
JavaScript
/**
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { __spreadArray } from "tslib";
import { Vec3 } from '../linear-algebra/3d/vec3';
import { CentroidHelper } from './centroid-helper';
import { Sphere3D } from '../geometry';
import { Box3D } from './primitives/box3d';
// implementing http://www.ep.liu.se/ecp/034/009/ecp083409.pdf
var BoundaryHelper = /** @class */ (function () {
function BoundaryHelper(quality) {
this.minDist = [];
this.maxDist = [];
this.extrema = [];
this.centroidHelper = new CentroidHelper();
this.dir = getEposDir(quality);
this.reset();
}
BoundaryHelper.prototype.computeExtrema = function (i, p) {
var d = Vec3.dot(this.dir[i], p);
if (d < this.minDist[i]) {
this.minDist[i] = d;
Vec3.copy(this.extrema[i * 2], p);
}
if (d > this.maxDist[i]) {
this.maxDist[i] = d;
Vec3.copy(this.extrema[i * 2 + 1], p);
}
};
BoundaryHelper.prototype.computeSphereExtrema = function (i, center, radius) {
var d = Vec3.dot(this.dir[i], center);
if (d - radius < this.minDist[i]) {
this.minDist[i] = d - radius;
Vec3.scaleAndSub(this.extrema[i * 2], center, this.dir[i], radius);
}
if (d + radius > this.maxDist[i]) {
this.maxDist[i] = d + radius;
Vec3.scaleAndAdd(this.extrema[i * 2 + 1], center, this.dir[i], radius);
}
};
BoundaryHelper.prototype.includeSphere = function (s) {
if (Sphere3D.hasExtrema(s) && s.extrema.length > 1) {
for (var _i = 0, _a = s.extrema; _i < _a.length; _i++) {
var e = _a[_i];
this.includePosition(e);
}
}
else {
this.includePositionRadius(s.center, s.radius);
}
};
BoundaryHelper.prototype.includePosition = function (p) {
for (var i = 0, il = this.dir.length; i < il; ++i) {
this.computeExtrema(i, p);
}
};
BoundaryHelper.prototype.includePositionRadius = function (center, radius) {
for (var i = 0, il = this.dir.length; i < il; ++i) {
this.computeSphereExtrema(i, center, radius);
}
};
BoundaryHelper.prototype.finishedIncludeStep = function () {
for (var i = 0; i < this.extrema.length; i++) {
this.centroidHelper.includeStep(this.extrema[i]);
}
this.centroidHelper.finishedIncludeStep();
};
BoundaryHelper.prototype.radiusSphere = function (s) {
if (Sphere3D.hasExtrema(s) && s.extrema.length > 1) {
for (var _i = 0, _a = s.extrema; _i < _a.length; _i++) {
var e = _a[_i];
this.radiusPosition(e);
}
}
else {
this.radiusPositionRadius(s.center, s.radius);
}
};
BoundaryHelper.prototype.radiusPosition = function (p) {
this.centroidHelper.radiusStep(p);
};
BoundaryHelper.prototype.radiusPositionRadius = function (center, radius) {
this.centroidHelper.radiusSphereStep(center, radius);
};
BoundaryHelper.prototype.getSphere = function (sphere) {
return Sphere3D.setExtrema(this.centroidHelper.getSphere(sphere), __spreadArray([], this.extrema, true));
};
BoundaryHelper.prototype.getBox = function (box) {
return Box3D.fromVec3Array(box || Box3D(), this.extrema);
};
BoundaryHelper.prototype.reset = function () {
for (var i = 0, il = this.dir.length; i < il; ++i) {
this.minDist[i] = Infinity;
this.maxDist[i] = -Infinity;
this.extrema[i * 2] = Vec3();
this.extrema[i * 2 + 1] = Vec3();
}
this.centroidHelper.reset();
};
return BoundaryHelper;
}());
export { BoundaryHelper };
function getEposDir(quality) {
var dir;
switch (quality) {
case '6':
dir = __spreadArray([], Type001, true);
break;
case '14':
dir = __spreadArray(__spreadArray([], Type001, true), Type111, true);
break;
case '26':
dir = __spreadArray(__spreadArray(__spreadArray([], Type001, true), Type111, true), Type011, true);
break;
case '98':
dir = __spreadArray(__spreadArray(__spreadArray(__spreadArray(__spreadArray(__spreadArray([], Type001, true), Type111, true), Type011, true), Type012, true), Type112, true), Type122, true);
break;
}
return dir.map(function (a) {
var v = Vec3.create(a[0], a[1], a[2]);
return Vec3.normalize(v, v);
});
}
var Type001 = [
[1, 0, 0], [0, 1, 0], [0, 0, 1]
];
var Type111 = [
[1, 1, 1], [-1, 1, 1], [-1, -1, 1], [1, -1, 1]
];
var Type011 = [
[1, 1, 0], [1, -1, 0], [1, 0, 1], [1, 0, -1], [0, 1, 1], [0, 1, -1]
];
var Type012 = [
[0, 1, 2], [0, 2, 1], [1, 0, 2], [2, 0, 1], [1, 2, 0], [2, 1, 0],
[0, 1, -2], [0, 2, -1], [1, 0, -2], [2, 0, -1], [1, -2, 0], [2, -1, 0]
];
var Type112 = [
[1, 1, 2], [2, 1, 1], [1, 2, 1], [1, -1, 2], [1, 1, -2], [1, -1, -2],
[2, -1, 1], [2, 1, -1], [2, -1, -1], [1, -2, 1], [1, 2, -1], [1, -2, -1]
];
var Type122 = [
[2, 2, 1], [1, 2, 2], [2, 1, 2], [2, -2, 1], [2, 2, -1], [2, -2, -1],
[1, -2, 2], [1, 2, -2], [1, -2, -2], [2, -1, 2], [2, 1, -2], [2, -1, -2]
];
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