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smiles-drawer

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A SMILES drawer and parser. Generate molecular structure depictions in pure JavaScript.

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//@ts-check /** * A class representing a 2D vector. * * @property {Number} x The x component of the vector. * @property {Number} y The y component of the vector. */ class Vector2 { /** * The constructor of the class Vector2. * * @param {(Number|Vector2)} x The initial x coordinate value or, if the single argument, a Vector2 object. * @param {Number} y The initial y coordinate value. */ constructor(x, y) { if (arguments.length == 0) { this.x = 0; this.y = 0; } else if (arguments.length == 1) { this.x = x.x; this.y = x.y; } else { this.x = x; this.y = y; } } /** * Clones this vector and returns the clone. * * @returns {Vector2} The clone of this vector. */ clone() { return new Vector2(this.x, this.y); } /** * Returns a string representation of this vector. * * @returns {String} A string representation of this vector. */ toString() { return '(' + this.x + ',' + this.y + ')'; } /** * Add the x and y coordinate values of a vector to the x and y coordinate values of this vector. * * @param {Vector2} vec Another vector. * @returns {Vector2} Returns itself. */ add(vec) { this.x += vec.x; this.y += vec.y; return this; } /** * Subtract the x and y coordinate values of a vector from the x and y coordinate values of this vector. * * @param {Vector2} vec Another vector. * @returns {Vector2} Returns itself. */ subtract(vec) { this.x -= vec.x; this.y -= vec.y; return this; } /** * Divide the x and y coordinate values of this vector by a scalar. * * @param {Number} scalar The scalar. * @returns {Vector2} Returns itself. */ divide(scalar) { this.x /= scalar; this.y /= scalar; return this; } /** * Multiply the x and y coordinate values of this vector by the values of another vector. * * @param {Vector2} v A vector. * @returns {Vector2} Returns itself. */ multiply(v) { this.x *= v.x; this.y *= v.y; return this; } /** * Multiply the x and y coordinate values of this vector by a scalar. * * @param {Number} scalar The scalar. * @returns {Vector2} Returns itself. */ multiplyScalar(scalar) { this.x *= scalar; this.y *= scalar; return this; } /** * Inverts this vector. Same as multiply(-1.0). * * @returns {Vector2} Returns itself. */ invert() { this.x = -this.x; this.y = -this.y; return this; } /** * Returns the angle of this vector in relation to the coordinate system. * * @returns {Number} The angle in radians. */ angle() { return Math.atan2(this.y, this.x); } /** * Returns the euclidean distance between this vector and another vector. * * @param {Vector2} vec A vector. * @returns {Number} The euclidean distance between the two vectors. */ distance(vec) { return Math.sqrt((vec.x - this.x) * (vec.x - this.x) + (vec.y - this.y) * (vec.y - this.y)); } /** * Returns the squared euclidean distance between this vector and another vector. When only the relative distances of a set of vectors are needed, this is is less expensive than using distance(vec). * * @param {Vector2} vec Another vector. * @returns {Number} The squared euclidean distance of the two vectors. */ distanceSq(vec) { return (vec.x - this.x) * (vec.x - this.x) + (vec.y - this.y) * (vec.y - this.y); } /** * Checks whether or not this vector is in a clockwise or counter-clockwise rotational direction compared to another vector in relation to the coordinate system. * * @param {Vector2} vec Another vector. * @returns {Number} Returns -1, 0 or 1 if the vector supplied as an argument is clockwise, neutral or counter-clockwise respectively to this vector in relation to the coordinate system. */ clockwise(vec) { let a = this.y * vec.x; let b = this.x * vec.y; if (a > b) { return -1; } else if (a === b) { return 0; } return 1; } /** * Checks whether or not this vector is in a clockwise or counter-clockwise rotational direction compared to another vector in relation to an arbitrary third vector. * * @param {Vector2} center The central vector. * @param {Vector2} vec Another vector. * @returns {Number} Returns -1, 0 or 1 if the vector supplied as an argument is clockwise, neutral or counter-clockwise respectively to this vector in relation to an arbitrary third vector. */ relativeClockwise(center, vec) { let a = (this.y - center.y) * (vec.x - center.x); let b = (this.x - center.x) * (vec.y - center.y); if (a > b) { return -1; } else if (a === b) { return 0; } return 1; } /** * Rotates this vector by a given number of radians around the origin of the coordinate system. * * @param {Number} angle The angle in radians to rotate the vector. * @returns {Vector2} Returns itself. */ rotate(angle) { let tmp = new Vector2(0, 0); let cosAngle = Math.cos(angle); let sinAngle = Math.sin(angle); tmp.x = this.x * cosAngle - this.y * sinAngle; tmp.y = this.x * sinAngle + this.y * cosAngle; this.x = tmp.x; this.y = tmp.y; return this; } /** * Rotates this vector around another vector. * * @param {Number} angle The angle in radians to rotate the vector. * @param {Vector2} vec The vector which is used as the rotational center. * @returns {Vector2} Returns itself. */ rotateAround(angle, vec) { let s = Math.sin(angle); let c = Math.cos(angle); this.x -= vec.x; this.y -= vec.y; let x = this.x * c - this.y * s; let y = this.x * s + this.y * c; this.x = x + vec.x; this.y = y + vec.y; return this; } /** * Rotate a vector around a given center to the same angle as another vector (so that the two vectors and the center are in a line, with both vectors on one side of the center), keeps the distance from this vector to the center. * * @param {Vector2} vec The vector to rotate this vector to. * @param {Vector2} center The rotational center. * @param {Number} [offsetAngle=0.0] An additional amount of radians to rotate the vector. * @returns {Vector2} Returns itself. */ rotateTo(vec, center, offsetAngle = 0.0) { // Problem if this is first position this.x += 0.001; this.y -= 0.001; let a = Vector2.subtract(this, center); let b = Vector2.subtract(vec, center); let angle = Vector2.angle(b, a); this.rotateAround(angle + offsetAngle, center); return this; } /** * Rotates the vector away from a specified vector around a center. * * @param {Vector2} vec The vector this one is rotated away from. * @param {Vector2} center The rotational center. * @param {Number} angle The angle by which to rotate. */ rotateAwayFrom(vec, center, angle) { this.rotateAround(angle, center); let distSqA = this.distanceSq(vec); this.rotateAround(-2.0 * angle, center); let distSqB = this.distanceSq(vec); // If it was rotated towards the other vertex, rotate in other direction by same amount. if (distSqB < distSqA) { this.rotateAround(2.0 * angle, center); } } /** * Returns the angle in radians used to rotate this vector away from a given vector. * * @param {Vector2} vec The vector this one is rotated away from. * @param {Vector2} center The rotational center. * @param {Number} angle The angle by which to rotate. * @returns {Number} The angle in radians. */ getRotateAwayFromAngle(vec, center, angle) { let tmp = this.clone(); tmp.rotateAround(angle, center); let distSqA = tmp.distanceSq(vec); tmp.rotateAround(-2.0 * angle, center); let distSqB = tmp.distanceSq(vec); if (distSqB < distSqA) { return angle; } else { return -angle; } } /** * Returns the angle in radians used to rotate this vector towards a given vector. * * @param {Vector2} vec The vector this one is rotated towards to. * @param {Vector2} center The rotational center. * @param {Number} angle The angle by which to rotate. * @returns {Number} The angle in radians. */ getRotateTowardsAngle(vec, center, angle) { let tmp = this.clone(); tmp.rotateAround(angle, center); let distSqA = tmp.distanceSq(vec); tmp.rotateAround(-2.0 * angle, center); let distSqB = tmp.distanceSq(vec); if (distSqB > distSqA) { return angle; } else { return -angle; } } /** * Gets the angles between this vector and another vector around a common center of rotation. * * @param {Vector2} vec Another vector. * @param {Vector2} center The center of rotation. * @returns {Number} The angle between this vector and another vector around a center of rotation in radians. */ getRotateToAngle(vec, center) { let a = Vector2.subtract(this, center); let b = Vector2.subtract(vec, center); let angle = Vector2.angle(b, a); return Number.isNaN(angle) ? 0.0 : angle; } /** * Checks whether a vector lies within a polygon spanned by a set of vectors. * * @param {Vector2[]} polygon An array of vectors spanning the polygon. * @returns {Boolean} A boolean indicating whether or not this vector is within a polygon. */ isInPolygon(polygon) { let inside = false; // Its not always a given, that the polygon is convex (-> sugars) for (let i = 0, j = polygon.length - 1; i < polygon.length; j = i++) { if (((polygon[i].y > this.y) != (polygon[j].y > this.y)) && (this.x < (polygon[j].x - polygon[i].x) * (this.y - polygon[i].y) / (polygon[j].y - polygon[i].y) + polygon[i].x)) { inside = !inside; } } return inside; } /** * Returns the length of this vector. * * @returns {Number} The length of this vector. */ length() { return Math.sqrt((this.x * this.x) + (this.y * this.y)); } /** * Returns the square of the length of this vector. * * @returns {Number} The square of the length of this vector. */ lengthSq() { return (this.x * this.x) + (this.y * this.y); } /** * Normalizes this vector. * * @returns {Vector2} Returns itself. */ normalize() { this.divide(this.length()); return this; } /** * Returns a normalized copy of this vector. * * @returns {Vector2} A normalized copy of this vector. */ normalized() { return Vector2.divideScalar(this, this.length()); } /** * Calculates which side of a line spanned by two vectors this vector is. * * @param {Vector2} vecA A vector. * @param {Vector2} vecB A vector. * @returns {Number} A number indicating the side of this vector, given a line spanned by two other vectors. */ whichSide(vecA, vecB) { return (this.x - vecA.x) * (vecB.y - vecA.y) - (this.y - vecA.y) * (vecB.x - vecA.x); } /** * Checks whether or not this vector is on the same side of a line spanned by two vectors as another vector. * * @param {Vector2} vecA A vector spanning the line. * @param {Vector2} vecB A vector spanning the line. * @param {Vector2} vecC A vector to check whether or not it is on the same side as this vector. * @returns {Boolean} Returns a boolean indicating whether or not this vector is on the same side as another vector. */ sameSideAs(vecA, vecB, vecC) { let d = this.whichSide(vecA, vecB); let dRef = vecC.whichSide(vecA, vecB); return d < 0 && dRef < 0 || d == 0 && dRef == 0 || d > 0 && dRef > 0; } /** * Adds two vectors and returns the result as a new vector. * * @static * @param {Vector2} vecA A summand. * @param {Vector2} vecB A summand. * @returns {Vector2} Returns the sum of two vectors. */ static add(vecA, vecB) { return new Vector2(vecA.x + vecB.x, vecA.y + vecB.y); } /** * Subtracts one vector from another and returns the result as a new vector. * * @static * @param {Vector2} vecA The minuend. * @param {Vector2} vecB The subtrahend. * @returns {Vector2} Returns the difference of two vectors. */ static subtract(vecA, vecB) { return new Vector2(vecA.x - vecB.x, vecA.y - vecB.y); } /** * Multiplies two vectors (value by value) and returns the result. * * @static * @param {Vector2} vecA A vector. * @param {Vector2} vecB A vector. * @returns {Vector2} Returns the product of two vectors. */ static multiply(vecA, vecB) { return new Vector2(vecA.x * vecB.x, vecA.y * vecB.y); } /** * Multiplies two vectors (value by value) and returns the result. * * @static * @param {Vector2} vec A vector. * @param {Number} scalar A scalar. * @returns {Vector2} Returns the product of two vectors. */ static multiplyScalar(vec, scalar) { return new Vector2(vec.x, vec.y).multiplyScalar(scalar); } /** * Returns the midpoint of a line spanned by two vectors. * * @static * @param {Vector2} vecA A vector spanning the line. * @param {Vector2} vecB A vector spanning the line. * @returns {Vector2} The midpoint of the line spanned by two vectors. */ static midpoint(vecA, vecB) { return new Vector2((vecA.x + vecB.x) / 2, (vecA.y + vecB.y) / 2); } /** * Returns the normals of a line spanned by two vectors. * * @static * @param {Vector2} vecA A vector spanning the line. * @param {Vector2} vecB A vector spanning the line. * @returns {Vector2[]} An array containing the two normals, each represented by a vector. */ static normals(vecA, vecB) { let delta = Vector2.subtract(vecB, vecA); return [ new Vector2(-delta.y, delta.x), new Vector2(delta.y, -delta.x) ]; } /** * Returns the unit (normalized normal) vectors of a line spanned by two vectors. * * @static * @param {Vector2} vecA A vector spanning the line. * @param {Vector2} vecB A vector spanning the line. * @returns {Vector2[]} An array containing the two unit vectors. */ static units(vecA, vecB) { let delta = Vector2.subtract(vecB, vecA); return [ (new Vector2(-delta.y, delta.x)).normalize(), (new Vector2(delta.y, -delta.x)).normalize() ]; } /** * Divides a vector by another vector and returns the result as new vector. * * @static * @param {Vector2} vecA The dividend. * @param {Vector2} vecB The divisor. * @returns {Vector2} The fraction of the two vectors. */ static divide(vecA, vecB) { return new Vector2(vecA.x / vecB.x, vecA.y / vecB.y); } /** * Divides a vector by a scalar and returns the result as new vector. * * @static * @param {Vector2} vecA The dividend. * @param {Number} s The scalar. * @returns {Vector2} The fraction of the two vectors. */ static divideScalar(vecA, s) { return new Vector2(vecA.x / s, vecA.y / s); } /** * Returns the dot product of two vectors. * * @static * @param {Vector2} vecA A vector. * @param {Vector2} vecB A vector. * @returns {Number} The dot product of two vectors. */ static dot(vecA, vecB) { return vecA.x * vecB.x + vecA.y * vecB.y; } /** * Returns the angle between two vectors. * * @static * @param {Vector2} vecA A vector. * @param {Vector2} vecB A vector. * @returns {Number} The angle between two vectors in radians. */ static angle(vecA, vecB) { let dot = Vector2.dot(vecA, vecB); return Math.acos(dot / (vecA.length() * vecB.length())); } /** * Returns the angle between two vectors based on a third vector in between. * * @static * @param {Vector2} vecA A vector. * @param {Vector2} vecB A (central) vector. * @param {Vector2} vecC A vector. * @returns {Number} The angle in radians. */ static threePointangle(vecA, vecB, vecC) { let ab = Vector2.subtract(vecB, vecA); let bc = Vector2.subtract(vecC, vecB); let abLength = vecA.distance(vecB); let bcLength = vecB.distance(vecC); return Math.acos(Vector2.dot(ab, bc) / (abLength * bcLength)); } /** * Returns the scalar projection of a vector on another vector. * * @static * @param {Vector2} vecA The vector to be projected. * @param {Vector2} vecB The vector to be projection upon. * @returns {Number} The scalar component. */ static scalarProjection(vecA, vecB) { let unit = vecB.normalized(); return Vector2.dot(vecA, unit); } /** * Returns the average vector (normalized) of the input vectors. * * @static * @param {Array} vecs An array containing vectors. * @returns {Vector2} The resulting vector (normalized). */ static averageDirection(vecs) { let avg = new Vector2(0.0, 0.0); for (var i = 0; i < vecs.length; i++) { let vec = vecs[i]; avg.add(vec); } return avg.normalize(); } } module.exports = Vector2;