@chemistry/math 2.7.0 → 3.0.1

package/dist/matrix3x4.js

@@ -0,0 +1,393 @@
+import { EPSILON } from '@chemistry/common';
+import { Vec3 } from './vec3';
+/**
+ * Simple Class to work with special type of matrix.
+ * | x1 x2  x3  x4 |
+ * | x5 x6  x7  x8 |
+ * | x8 x10 x11 x12|
+ * | 0  0   0   1  |
+ */
+export class Matrix3x4 {
+    static add(matrix1, matrix2) {
+        const m1 = matrix1.elements;
+        const m2 = matrix2.elements;
+        return new Matrix3x4([
+            m1[0] + m2[0],
+            m1[1] + m2[1],
+            m1[2] + m2[2],
+            m1[3] + m2[3],
+            m1[4] + m2[4],
+            m1[5] + m2[5],
+            m1[6] + m2[6],
+            m1[7] + m2[7],
+            m1[8] + m2[8],
+            m1[9] + m2[9],
+            m1[10] + m2[10],
+            m1[11] + m2[11],
+        ]);
+    }
+    static sub(matrix1, matrix2) {
+        const m1 = matrix1.elements;
+        const m2 = matrix2.elements;
+        return new Matrix3x4([
+            m1[0] - m2[0],
+            m1[1] - m2[1],
+            m1[2] - m2[2],
+            m1[3] - m2[3],
+            m1[4] - m2[4],
+            m1[5] - m2[5],
+            m1[6] - m2[6],
+            m1[7] - m2[7],
+            m1[8] - m2[8],
+            m1[9] - m2[9],
+            m1[10] - m2[10],
+            m1[11] - m2[11],
+        ]);
+    }
+    static inverse(matrix) {
+        const r = [];
+        let i;
+        const m = matrix.elements.slice(0, 12);
+        m[12] = 0;
+        m[13] = 0;
+        m[14] = 0;
+        m[15] = 1;
+        r[0] =
+            m[5] * m[10] * m[15] -
+                m[5] * m[14] * m[11] -
+                m[6] * m[9] * m[15] +
+                m[6] * m[13] * m[11] +
+                m[7] * m[9] * m[14] -
+                m[7] * m[13] * m[10];
+        r[1] =
+            -m[1] * m[10] * m[15] +
+                m[1] * m[14] * m[11] +
+                m[2] * m[9] * m[15] -
+                m[2] * m[13] * m[11] -
+                m[3] * m[9] * m[14] +
+                m[3] * m[13] * m[10];
+        r[2] =
+            m[1] * m[6] * m[15] -
+                m[1] * m[14] * m[7] -
+                m[2] * m[5] * m[15] +
+                m[2] * m[13] * m[7] +
+                m[3] * m[5] * m[14] -
+                m[3] * m[13] * m[6];
+        r[3] =
+            -m[1] * m[6] * m[11] +
+                m[1] * m[10] * m[7] +
+                m[2] * m[5] * m[11] -
+                m[2] * m[9] * m[7] -
+                m[3] * m[5] * m[10] +
+                m[3] * m[9] * m[6];
+        r[4] =
+            -m[4] * m[10] * m[15] +
+                m[4] * m[14] * m[11] +
+                m[6] * m[8] * m[15] -
+                m[6] * m[12] * m[11] -
+                m[7] * m[8] * m[14] +
+                m[7] * m[12] * m[10];
+        r[5] =
+            m[0] * m[10] * m[15] -
+                m[0] * m[14] * m[11] -
+                m[2] * m[8] * m[15] +
+                m[2] * m[12] * m[11] +
+                m[3] * m[8] * m[14] -
+                m[3] * m[12] * m[10];
+        r[6] =
+            -m[0] * m[6] * m[15] +
+                m[0] * m[14] * m[7] +
+                m[2] * m[4] * m[15] -
+                m[2] * m[12] * m[7] -
+                m[3] * m[4] * m[14] +
+                m[3] * m[12] * m[6];
+        r[7] =
+            m[0] * m[6] * m[11] -
+                m[0] * m[10] * m[7] -
+                m[2] * m[4] * m[11] +
+                m[2] * m[8] * m[7] +
+                m[3] * m[4] * m[10] -
+                m[3] * m[8] * m[6];
+        r[8] =
+            m[4] * m[9] * m[15] -
+                m[4] * m[13] * m[11] -
+                m[5] * m[8] * m[15] +
+                m[5] * m[12] * m[11] +
+                m[7] * m[8] * m[13] -
+                m[7] * m[12] * m[9];
+        r[9] =
+            -m[0] * m[9] * m[15] +
+                m[0] * m[13] * m[11] +
+                m[1] * m[8] * m[15] -
+                m[1] * m[12] * m[11] -
+                m[3] * m[8] * m[13] +
+                m[3] * m[12] * m[9];
+        r[10] =
+            m[0] * m[5] * m[15] -
+                m[0] * m[13] * m[7] -
+                m[1] * m[4] * m[15] +
+                m[1] * m[12] * m[7] +
+                m[3] * m[4] * m[13] -
+                m[3] * m[12] * m[5];
+        r[11] =
+            -m[0] * m[5] * m[11] +
+                m[0] * m[9] * m[7] +
+                m[1] * m[4] * m[11] -
+                m[1] * m[8] * m[7] -
+                m[3] * m[4] * m[9] +
+                m[3] * m[8] * m[5];
+        r[12] =
+            -m[4] * m[9] * m[14] +
+                m[4] * m[13] * m[10] +
+                m[5] * m[8] * m[14] -
+                m[5] * m[12] * m[10] -
+                m[6] * m[8] * m[13] +
+                m[6] * m[12] * m[9];
+        r[13] =
+            m[0] * m[9] * m[14] -
+                m[0] * m[13] * m[10] -
+                m[1] * m[8] * m[14] +
+                m[1] * m[12] * m[10] +
+                m[2] * m[8] * m[13] -
+                m[2] * m[12] * m[9];
+        r[14] =
+            -m[0] * m[5] * m[14] +
+                m[0] * m[13] * m[6] +
+                m[1] * m[4] * m[14] -
+                m[1] * m[12] * m[6] -
+                m[2] * m[4] * m[13] +
+                m[2] * m[12] * m[5];
+        r[15] =
+            m[0] * m[5] * m[10] -
+                m[0] * m[9] * m[6] -
+                m[1] * m[4] * m[10] +
+                m[1] * m[8] * m[6] +
+                m[2] * m[4] * m[9] -
+                m[2] * m[8] * m[5];
+        const det = m[0] * r[0] + m[1] * r[4] + m[2] * r[8] + m[3] * r[12];
+        for (i = 0; i < 16; i++) {
+            r[i] /= det;
+        }
+        return new Matrix3x4(r.slice(0, 12));
+    }
+    static isE(matrix) {
+        return (Math.abs(matrix.elements[0] - 1) < EPSILON &&
+            Math.abs(matrix.elements[1] - 0) < EPSILON &&
+            Math.abs(matrix.elements[2] - 0) < EPSILON &&
+            Math.abs(matrix.elements[3] - 0) < EPSILON &&
+            Math.abs(matrix.elements[4] - 0) < EPSILON &&
+            Math.abs(matrix.elements[5] - 1) < EPSILON &&
+            Math.abs(matrix.elements[6] - 0) < EPSILON &&
+            Math.abs(matrix.elements[7] - 0) < EPSILON &&
+            Math.abs(matrix.elements[8] - 0) < EPSILON &&
+            Math.abs(matrix.elements[9] - 0) < EPSILON &&
+            Math.abs(matrix.elements[10] - 1) < EPSILON &&
+            Math.abs(matrix.elements[11] - 0) < EPSILON);
+    }
+    static equals(matrix1, matrix2) {
+        return (Math.abs(matrix1.elements[0] - matrix2.elements[0]) < EPSILON &&
+            Math.abs(matrix1.elements[1] - matrix2.elements[1]) < EPSILON &&
+            Math.abs(matrix1.elements[2] - matrix2.elements[2]) < EPSILON &&
+            Math.abs(matrix1.elements[3] - matrix2.elements[3]) < EPSILON &&
+            Math.abs(matrix1.elements[4] - matrix2.elements[4]) < EPSILON &&
+            Math.abs(matrix1.elements[5] - matrix2.elements[5]) < EPSILON &&
+            Math.abs(matrix1.elements[6] - matrix2.elements[6]) < EPSILON &&
+            Math.abs(matrix1.elements[7] - matrix2.elements[7]) < EPSILON &&
+            Math.abs(matrix1.elements[8] - matrix2.elements[8]) < EPSILON &&
+            Math.abs(matrix1.elements[9] - matrix2.elements[9]) < EPSILON &&
+            Math.abs(matrix1.elements[10] - matrix2.elements[10]) < EPSILON &&
+            Math.abs(matrix1.elements[11] - matrix2.elements[11]) < EPSILON);
+    }
+    constructor(elements) {
+        this.elements =
+            elements?.length === 12 ? elements.slice(0) : [1, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0];
+    }
+    /**
+     * Set value to specified element of the matrix
+     */
+    set(i, j, val) {
+        if (i > 3 || i < 0 || j > 4 || j < 0) {
+            throw new Error('Wrong coefficients');
+        }
+        this.elements[i * 4 + j] = val;
+    }
+    /**
+     * return specified element of the matrix
+     * @param  {Number} i row
+     * @param  {Number} j column
+     * @return {Number}
+     */
+    get(i, j) {
+        if (i > 3 || i < 0 || j > 4 || j < 0) {
+            throw new Error('Incorrect  coeficients');
+        }
+        return this.elements[i * 4 + j];
+    }
+    add(matrix) {
+        return Matrix3x4.add(this, matrix);
+    }
+    sub(matrix) {
+        return Matrix3x4.sub(this, matrix);
+    }
+    translate(v) {
+        const elements = this.elements.slice(0);
+        elements[3] = elements[3] + v.x;
+        elements[7] = elements[7] + v.y;
+        elements[11] = elements[11] + v.z;
+        return new Matrix3x4(elements);
+    }
+    scale(mult) {
+        return new Matrix3x4([
+            this.elements[0] * mult,
+            this.elements[1] * mult,
+            this.elements[2] * mult,
+            this.elements[3] * mult,
+            this.elements[4] * mult,
+            this.elements[5] * mult,
+            this.elements[6] * mult,
+            this.elements[7] * mult,
+            this.elements[8] * mult,
+            this.elements[9] * mult,
+            this.elements[10] * mult,
+            this.elements[11] * mult,
+        ]);
+    }
+    project(mult) {
+        return new Vec3(this.elements[0] * mult.x +
+            this.elements[1] * mult.y +
+            this.elements[2] * mult.z +
+            this.elements[3], this.elements[4] * mult.x +
+            this.elements[5] * mult.y +
+            this.elements[6] * mult.z +
+            this.elements[7], this.elements[8] * mult.x +
+            this.elements[9] * mult.y +
+            this.elements[10] * mult.z +
+            this.elements[11]);
+    }
+    multiply(mult) {
+        const elements = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0];
+        elements[0] =
+            mult.elements[0] * this.elements[0] +
+                mult.elements[4] * this.elements[1] +
+                mult.elements[8] * this.elements[2];
+        elements[1] =
+            mult.elements[1] * this.elements[0] +
+                mult.elements[5] * this.elements[1] +
+                mult.elements[9] * this.elements[2];
+        elements[2] =
+            mult.elements[2] * this.elements[0] +
+                mult.elements[6] * this.elements[1] +
+                mult.elements[10] * this.elements[2];
+        elements[3] =
+            mult.elements[3] * this.elements[0] +
+                mult.elements[7] * this.elements[1] +
+                mult.elements[11] * this.elements[2] +
+                this.elements[3];
+        elements[4] =
+            mult.elements[0] * this.elements[4] +
+                mult.elements[4] * this.elements[5] +
+                mult.elements[8] * this.elements[6];
+        elements[5] =
+            mult.elements[1] * this.elements[4] +
+                mult.elements[5] * this.elements[5] +
+                mult.elements[9] * this.elements[6];
+        elements[6] =
+            mult.elements[2] * this.elements[4] +
+                mult.elements[6] * this.elements[5] +
+                mult.elements[10] * this.elements[6];
+        elements[7] =
+            mult.elements[3] * this.elements[4] +
+                mult.elements[7] * this.elements[5] +
+                mult.elements[11] * this.elements[6] +
+                this.elements[7];
+        elements[8] =
+            mult.elements[0] * this.elements[8] +
+                mult.elements[4] * this.elements[9] +
+                mult.elements[8] * this.elements[10];
+        elements[9] =
+            mult.elements[1] * this.elements[8] +
+                mult.elements[5] * this.elements[9] +
+                mult.elements[9] * this.elements[10];
+        elements[10] =
+            mult.elements[2] * this.elements[8] +
+                mult.elements[6] * this.elements[9] +
+                mult.elements[10] * this.elements[10];
+        elements[11] =
+            mult.elements[3] * this.elements[8] +
+                mult.elements[7] * this.elements[9] +
+                mult.elements[11] * this.elements[10] +
+                this.elements[11];
+        return new Matrix3x4(elements);
+    }
+    inverse() {
+        return Matrix3x4.inverse(this);
+    }
+    isE() {
+        return Matrix3x4.isE(this);
+    }
+    equals(matrix) {
+        return Matrix3x4.equals(this, matrix);
+    }
+    clone() {
+        return new Matrix3x4(this.elements);
+    }
+    toString() {
+        return '(' + this.elements.slice(0, 12).map((element) => element.toFixed(3)) + ')';
+    }
+    /**
+     * Return transformation matrix as symetry code (common in Crystallography)
+     * e.g. 1-x,1-y,1-z
+     */
+    toSymetryCode() {
+        function formatSymNumber(num) {
+            return (Math.round(num * 1000) / 1000).toString();
+        }
+        function closeToOne(num) {
+            return Math.abs(num - 1) < 0.001;
+        }
+        function codePart1(x, y, z, l) {
+            const arr = [];
+            if (x !== 0) {
+                if (closeToOne(Math.abs(x))) {
+                    arr.push(x > 0 ? 'x' : '-x');
+                }
+                else {
+                    arr.push(formatSymNumber(x) + 'x');
+                }
+            }
+            if (y !== 0) {
+                if (closeToOne(Math.abs(y))) {
+                    arr.push(y > 0 ? 'y' : '-y');
+                }
+                else {
+                    arr.push(formatSymNumber(y) + 'y');
+                }
+            }
+            if (z !== 0) {
+                if (closeToOne(Math.abs(z))) {
+                    arr.push(z > 0 ? 'z' : '-z');
+                }
+                else {
+                    arr.push(formatSymNumber(z) + 'z');
+                }
+            }
+            if (l !== 0) {
+                arr.push(formatSymNumber(l));
+            }
+            return arr.reduce((curr, next) => {
+                if (next?.startsWith('-')) {
+                    return curr + next;
+                }
+                if (curr === '') {
+                    return next;
+                }
+                return curr + '+' + next;
+            }, '');
+        }
+        const sx = codePart1(this.elements[0], this.elements[1], this.elements[2], this.elements[3]);
+        const sy = codePart1(this.elements[4], this.elements[5], this.elements[6], this.elements[7]);
+        const sz = codePart1(this.elements[8], this.elements[9], this.elements[10], this.elements[11]);
+        return sx + ',' + sy + ',' + sz;
+    }
+}
+//# sourceMappingURL=matrix3x4.js.map

package/dist/matrix3x4.js.map

@@ -0,0 +1 @@
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package/dist/quaternion.d.ts

@@ -1,28 +1,29 @@
-import { Vec3 } from "./vec3";
-/**
- * Simple Class to work with Quaternion
- */
-export declare class Quaternion {
-    /**
-     * Get Quaternion from Axis angle
-     */
-    static fromAxisAngle(axis: Vec3, angle: number): Quaternion;
-    protected data: number[];
-    constructor(x: number, y: number, z: number, w: number);
-    /**
-     * X Component
-     */
-    X(): number;
-    /**
-     * Y Component
-     */
-    Y(): number;
-    /**
-     * Z Component
-     */
-    Z(): number;
-    /**
-     * W Component
-     */
-    W(): number;
-}
+import { Vec3 } from './vec3';
+/**
+ * Simple Class to work with Quaternion
+ */
+export declare class Quaternion {
+    /**
+     * Get Quaternion from Axis angle
+     */
+    static fromAxisAngle(axis: Vec3, angle: number): Quaternion;
+    protected data: number[];
+    constructor(x: number, y: number, z: number, w: number);
+    /**
+     * X Component
+     */
+    X(): number;
+    /**
+     * Y Component
+     */
+    Y(): number;
+    /**
+     * Z Component
+     */
+    Z(): number;
+    /**
+     * W Component
+     */
+    W(): number;
+}
+//# sourceMappingURL=quaternion.d.ts.map

package/dist/quaternion.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"quaternion.d.ts","sourceRoot":"","sources":["../src/quaternion.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,QAAQ,CAAC;AAC9B;;GAEG;AACH,qBAAa,UAAU;IACrB;;OAEG;WACW,aAAa,CAAC,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,GAAG,UAAU;IAMlE,SAAS,CAAC,IAAI,EAAE,MAAM,EAAE,CAAC;gBAEb,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM;IAItD;;OAEG;IACI,CAAC,IAAI,MAAM;IAIlB;;OAEG;IACI,CAAC,IAAI,MAAM;IAIlB;;OAEG;IACI,CAAC,IAAI,MAAM;IAIlB;;OAEG;IACI,CAAC,IAAI,MAAM;CAGnB"}

package/dist/quaternion.js

@@ -0,0 +1,41 @@
+/**
+ * Simple Class to work with Quaternion
+ */
+export class Quaternion {
+    /**
+     * Get Quaternion from Axis angle
+     */
+    static fromAxisAngle(axis, angle) {
+        const f = angle * 0.5;
+        const pt = axis.scale(Math.sin(f));
+        return new Quaternion(pt.x, pt.y, pt.z, Math.cos(f));
+    }
+    constructor(x, y, z, w) {
+        this.data = [x, y, z, w];
+    }
+    /**
+     * X Component
+     */
+    X() {
+        return this.data[0];
+    }
+    /**
+     * Y Component
+     */
+    Y() {
+        return this.data[1];
+    }
+    /**
+     * Z Component
+     */
+    Z() {
+        return this.data[2];
+    }
+    /**
+     * W Component
+     */
+    W() {
+        return this.data[3];
+    }
+}
+//# sourceMappingURL=quaternion.js.map

package/dist/quaternion.js.map

@@ -0,0 +1 @@
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