@mat3ra/made 2024.3.22-0

package/dist/lattice/types.d.ts

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+import { ArrayOf3NumberElementsSchema, LatticeTypeSchema } from "@mat3ra/esse/lib/js/types";
+export declare const DEFAULT_LATTICE_UNITS: {
+    length: {
+        angstrom: string;
+    };
+    angle: {
+        degree: string;
+    };
+};
+export declare enum LatticeTypeExtended {
+    BCC = "BCC",
+    BCT_1 = "BCT-1",
+    BCT_2 = "BCT-2",
+    CUB = "CUB",
+    FCC = "FCC",
+    HEX = "HEX",
+    MCL = "MCL",
+    MCLC_1 = "MCLC-1",
+    MCLC_2 = "MCLC-2",
+    MCLC_3 = "MCLC-3",
+    MCLC_4 = "MCLC-4",
+    MCLC_5 = "MCLC-5",
+    ORC = "ORC",
+    ORCC = "ORCC",
+    ORCF_1 = "ORCF-1",
+    ORCF_2 = "ORCF-2",
+    ORCF_3 = "ORCF-3",
+    ORCI = "ORCI",
+    RHL_1 = "RHL-1",
+    RHL_2 = "RHL-2",
+    TET = "TET",
+    TRI_1a = "TRI_1a",
+    TRI_2a = "TRI_2a",
+    TRI_1b = "TRI_1b"
+}
+export type Vector = ArrayOf3NumberElementsSchema;
+export interface VectorsAsArray extends Array<Vector> {
+    0: Vector;
+    1: Vector;
+    2: Vector;
+}
+interface LatticeTypeConfig {
+    label: string;
+    code: LatticeTypeSchema;
+    editables: string[];
+    editablesConventional: string[];
+}
+export declare const LATTICE_TYPE_CONFIGS: LatticeTypeConfig[];
+export {};

package/dist/lattice/types.js

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+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.LATTICE_TYPE_CONFIGS = exports.LatticeTypeExtended = exports.DEFAULT_LATTICE_UNITS = void 0;
+exports.DEFAULT_LATTICE_UNITS = {
+    // by default lattice vectors shall be measured in angstrom, angles - in degrees
+    length: {
+        angstrom: "angstrom",
+    },
+    angle: {
+        degree: "degree",
+    },
+};
+var LatticeTypeExtended;
+(function (LatticeTypeExtended) {
+    LatticeTypeExtended["BCC"] = "BCC";
+    LatticeTypeExtended["BCT_1"] = "BCT-1";
+    LatticeTypeExtended["BCT_2"] = "BCT-2";
+    LatticeTypeExtended["CUB"] = "CUB";
+    LatticeTypeExtended["FCC"] = "FCC";
+    LatticeTypeExtended["HEX"] = "HEX";
+    LatticeTypeExtended["MCL"] = "MCL";
+    LatticeTypeExtended["MCLC_1"] = "MCLC-1";
+    LatticeTypeExtended["MCLC_2"] = "MCLC-2";
+    LatticeTypeExtended["MCLC_3"] = "MCLC-3";
+    LatticeTypeExtended["MCLC_4"] = "MCLC-4";
+    LatticeTypeExtended["MCLC_5"] = "MCLC-5";
+    LatticeTypeExtended["ORC"] = "ORC";
+    LatticeTypeExtended["ORCC"] = "ORCC";
+    LatticeTypeExtended["ORCF_1"] = "ORCF-1";
+    LatticeTypeExtended["ORCF_2"] = "ORCF-2";
+    LatticeTypeExtended["ORCF_3"] = "ORCF-3";
+    LatticeTypeExtended["ORCI"] = "ORCI";
+    LatticeTypeExtended["RHL_1"] = "RHL-1";
+    LatticeTypeExtended["RHL_2"] = "RHL-2";
+    LatticeTypeExtended["TET"] = "TET";
+    LatticeTypeExtended["TRI_1a"] = "TRI_1a";
+    LatticeTypeExtended["TRI_2a"] = "TRI_2a";
+    LatticeTypeExtended["TRI_1b"] = "TRI_1b";
+})(LatticeTypeExtended = exports.LatticeTypeExtended || (exports.LatticeTypeExtended = {}));
+exports.LATTICE_TYPE_CONFIGS = [
+    {
+        label: "Simple Cubic",
+        code: "CUB",
+        // editables for primitive cell => WARNING: not tested
+        editables: ["a"],
+        // editables for conventional cell, taken from the publication above
+        editablesConventional: ["a"],
+    },
+    {
+        label: "Face-centered Cubic",
+        code: "FCC",
+        editables: ["a"],
+        editablesConventional: ["a"],
+    },
+    {
+        label: "Body-centered Cubic",
+        code: "BCC",
+        editables: ["a"],
+        editablesConventional: ["a"],
+    },
+    {
+        label: "Tetragonal",
+        code: "TET",
+        editables: ["a", "c"],
+        editablesConventional: ["a", "c"],
+    },
+    {
+        label: "Body-centered Tetragonal",
+        code: "BCT",
+        editables: ["a"],
+        editablesConventional: ["a", "c"],
+    },
+    {
+        label: "Orthorombic",
+        code: "ORC",
+        editables: ["a", "b", "c"],
+        editablesConventional: ["a", "b", "c"],
+    },
+    {
+        label: "Orthorombic Face-centered",
+        code: "ORCF",
+        editables: ["a", "b", "c"],
+        editablesConventional: ["a", "b", "c"],
+    },
+    {
+        label: "Orthorombic Body-centered",
+        code: "ORCI",
+        editables: ["a", "alpha", "gamma"],
+        editablesConventional: ["a", "b", "c"],
+    },
+    {
+        label: "Orthorombic Base-centered",
+        code: "ORCC",
+        editables: ["a", "c", "alpha"],
+        editablesConventional: ["a", "b", "c"],
+    },
+    {
+        label: "Hexagonal",
+        code: "HEX",
+        editables: ["a", "c"],
+        editablesConventional: ["a", "c"],
+    },
+    {
+        label: "Rhombohedral",
+        code: "RHL",
+        editables: ["a", "alpha"],
+        editablesConventional: ["a", "alpha"],
+    },
+    {
+        label: "Monoclinic",
+        code: "MCL",
+        editables: ["a", "b", "c", "alpha"],
+        editablesConventional: ["a", "b", "c", "alpha"],
+    },
+    {
+        label: "Monoclinic Base-centered",
+        code: "MCLC",
+        editables: ["a", "c", "alpha", "gamma"],
+        editablesConventional: ["a", "b", "c", "alpha"],
+    },
+    {
+        label: "Triclinic",
+        code: "TRI",
+        editables: ["a", "b", "c", "alpha", "beta", "gamma"],
+        editablesConventional: ["a", "b", "c", "alpha", "beta", "gamma"],
+    },
+];

package/dist/lattice/unit_cell.d.ts

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+import { Vector } from "./types";
+export type UnitCellProps = [
+    number,
+    number,
+    number,
+    number,
+    number,
+    number,
+    number,
+    number,
+    number,
+    string
+];
+export declare class UnitCell {
+    ax: number;
+    ay: number;
+    az: number;
+    bx: number;
+    by: number;
+    bz: number;
+    cx: number;
+    cy: number;
+    cz: number;
+    units: string;
+    constructor([ax, ay, az, bx, by, bz, cx, cy, cz, units]: UnitCellProps);
+    vectorA(): Vector;
+    vectorB(): Vector;
+    vectorC(): Vector;
+    axes(): [Vector, Vector, Vector];
+}

package/dist/lattice/unit_cell.js

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+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.UnitCell = void 0;
+// TODO: refactor and remove the need for UnitCell
+class UnitCell {
+    constructor([ax, ay, az, bx, by, bz, cx, cy, cz, units]) {
+        this.ax = ax;
+        this.ay = ay;
+        this.az = az;
+        this.bx = bx;
+        this.by = by;
+        this.bz = bz;
+        this.cx = cx;
+        this.cy = cy;
+        this.cz = cz;
+        this.units = units;
+    }
+    vectorA() {
+        return [this.ax, this.ay, this.az];
+    }
+    vectorB() {
+        return [this.bx, this.by, this.bz];
+    }
+    vectorC() {
+        return [this.cx, this.cy, this.cz];
+    }
+    axes() {
+        return [this.vectorA(), this.vectorB(), this.vectorC()];
+    }
+}
+exports.UnitCell = UnitCell;

package/dist/made.d.ts

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+export namespace Made {
+    export { coefficients };
+    export { tolerance };
+    export { units };
+    export { ATOMIC_COORD_UNITS };
+    export { MadeMath as math };
+    export { Material };
+    export { MaterialMixin };
+    export { defaultMaterialConfig };
+    export { Lattice };
+    export { nonPeriodicLatticeScalingFactor };
+    export { ReciprocalLattice };
+    export { Basis };
+    export { AtomicConstraints };
+    export { parsers };
+    export { tools };
+    export { LATTICE_TYPE_CONFIGS };
+    export { DEFAULT_LATTICE_UNITS };
+    export namespace primitive {
+        export { ArrayWithIds };
+    }
+}
+import { coefficients } from "@exabyte-io/code.js/dist/constants";
+import { tolerance } from "@exabyte-io/code.js/dist/constants";
+import { units } from "@exabyte-io/code.js/dist/constants";
+import { ATOMIC_COORD_UNITS } from "@exabyte-io/code.js/dist/constants";
+import MadeMath from "./math";
+import { Material } from "./material";
+import { MaterialMixin } from "./material";
+import { defaultMaterialConfig } from "./material";
+import { Lattice } from "./lattice/lattice";
+import { nonPeriodicLatticeScalingFactor } from "./lattice/lattice";
+import { ReciprocalLattice } from "./lattice/reciprocal/lattice_reciprocal";
+import { Basis } from "./basis/basis";
+import { AtomicConstraints } from "./constraints/constraints";
+import parsers from "./parsers/parsers";
+import tools from "./tools/index";
+import { LATTICE_TYPE_CONFIGS } from "./lattice/types";
+import { DEFAULT_LATTICE_UNITS } from "./lattice/types";
+import { ArrayWithIds } from "./abstract/array_with_ids";

package/dist/made.js

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+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.Made = void 0;
+const array_with_ids_1 = require("./abstract/array_with_ids");
+const basis_1 = require("./basis/basis");
+const constants_1 = require("./constants");
+const constraints_1 = require("./constraints/constraints");
+const lattice_1 = require("./lattice/lattice");
+const lattice_reciprocal_1 = require("./lattice/reciprocal/lattice_reciprocal");
+const types_1 = require("./lattice/types");
+const material_1 = require("./material");
+const math_1 = __importDefault(require("./math"));
+const parsers_1 = __importDefault(require("./parsers/parsers"));
+const index_1 = __importDefault(require("./tools/index"));
+exports.Made = {
+    coefficients: constants_1.coefficients,
+    tolerance: constants_1.tolerance,
+    units: constants_1.units,
+    ATOMIC_COORD_UNITS: constants_1.ATOMIC_COORD_UNITS,
+    math: math_1.default,
+    Material: material_1.Material,
+    MaterialMixin: material_1.MaterialMixin,
+    defaultMaterialConfig: material_1.defaultMaterialConfig,
+    Lattice: lattice_1.Lattice,
+    nonPeriodicLatticeScalingFactor: lattice_1.nonPeriodicLatticeScalingFactor,
+    ReciprocalLattice: lattice_reciprocal_1.ReciprocalLattice,
+    Basis: basis_1.Basis,
+    AtomicConstraints: constraints_1.AtomicConstraints,
+    parsers: parsers_1.default,
+    tools: index_1.default,
+    LATTICE_TYPE_CONFIGS: types_1.LATTICE_TYPE_CONFIGS,
+    DEFAULT_LATTICE_UNITS: types_1.DEFAULT_LATTICE_UNITS,
+    primitive: {
+        ArrayWithIds: array_with_ids_1.ArrayWithIds,
+    },
+};