diff --git a/.husky/post-checkout b/.husky/post-checkout index ca7fcb400..5abf8ed93 100755 --- a/.husky/post-checkout +++ b/.husky/post-checkout @@ -1,3 +1,3 @@ #!/bin/sh -command -v git-lfs >/dev/null 2>&1 || { echo >&2 "\nThis repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'post-checkout' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks').\n"; exit 2; } +command -v git-lfs >/dev/null 2>&1 || { printf >&2 "\n%s\n\n" "This repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'post-checkout' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks')."; exit 2; } git lfs post-checkout "$@" diff --git a/.husky/post-commit b/.husky/post-commit index 52b339cb3..b8b76c2c4 100755 --- a/.husky/post-commit +++ b/.husky/post-commit @@ -1,3 +1,3 @@ #!/bin/sh -command -v git-lfs >/dev/null 2>&1 || { echo >&2 "\nThis repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'post-commit' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks').\n"; exit 2; } +command -v git-lfs >/dev/null 2>&1 || { printf >&2 "\n%s\n\n" "This repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'post-commit' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks')."; exit 2; } git lfs post-commit "$@" diff --git a/.husky/post-merge b/.husky/post-merge index a912e667a..726f90989 100755 --- a/.husky/post-merge +++ b/.husky/post-merge @@ -1,3 +1,3 @@ #!/bin/sh -command -v git-lfs >/dev/null 2>&1 || { echo >&2 "\nThis repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'post-merge' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks').\n"; exit 2; } +command -v git-lfs >/dev/null 2>&1 || { printf >&2 "\n%s\n\n" "This repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'post-merge' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks')."; exit 2; } git lfs post-merge "$@" diff --git a/.husky/pre-push b/.husky/pre-push index 0f0089bc2..5f26dc455 100755 --- a/.husky/pre-push +++ b/.husky/pre-push @@ -1,3 +1,3 @@ #!/bin/sh -command -v git-lfs >/dev/null 2>&1 || { echo >&2 "\nThis repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'pre-push' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks').\n"; exit 2; } +command -v git-lfs >/dev/null 2>&1 || { printf >&2 "\n%s\n\n" "This repository is configured for Git LFS but 'git-lfs' was not found on your path. If you no longer wish to use Git LFS, remove this hook by deleting the 'pre-push' file in the hooks directory (set by 'core.hookspath'; usually '.git/hooks')."; exit 2; } git lfs pre-push "$@" diff --git a/dist/js/basis/basis.d.ts b/dist/js/basis/basis.d.ts index d572d0f5d..195da7284 100644 --- a/dist/js/basis/basis.d.ts +++ b/dist/js/basis/basis.d.ts @@ -127,6 +127,15 @@ export declare class Basis extends InMemoryEntity implements BasisSchema { get hashString(): string; get atomicLabelsArray(): string[]; get elementsWithLabelsArray(): string[]; + /** + * Strips any label associated with atomic symbol + * Possible labels: + * (1) Fe1, Fe11 + * (2) Fe-a, Fe-b, Fe-1, Fe-1a + * (3) Fe_a, Fe_b, Fe_1, Fe_1a + * As of Mar 2025, only single digit numerical labels are allowed + */ + static stripLabelToGetElementSymbol: (elementWithLabel: string) => string; /** * Returns an array of strings with chemical elements and their atomic positions. * E.g., ``` ['Si 0 0 0', 'Li 0.5 0.5 0.5']``` diff --git a/dist/js/basis/basis.js b/dist/js/basis/basis.js index f45a7f1c9..6bfab5488 100644 --- a/dist/js/basis/basis.js +++ b/dist/js/basis/basis.js @@ -290,11 +290,9 @@ class Basis extends entity_1.InMemoryEntity { const clsInstance = this.clone(); clsInstance.toStandardRepresentation(); const standardRep = clsInstance.elementsAndCoordinatesAndLabelsArray.map((entry) => { - const element = entry[0]; - const coordinate = entry[1]; - const atomicLabel = entry[2]; - const toleratedCoordinate = coordinate.map((x) => math_1.default.round(x, constants_1.HASH_TOLERANCE)); - return `${element}${atomicLabel} ${toleratedCoordinate.join()}`; + const [element, coordinate, atomicLabel] = entry; + const toleratedCoordinates = coordinate.map((x) => math_1.default.round(x, constants_1.HASH_TOLERANCE)); + return `${element}${atomicLabel} ${toleratedCoordinates.join()}`; }); return `${standardRep.sort().join(";")};`; } @@ -336,10 +334,8 @@ class Basis extends entity_1.InMemoryEntity { * E.g., ``` ['Si 0 0 0', 'Li 0.5 0.5 0.5']``` */ get atomicPositions() { - return this.elementsAndCoordinatesAndLabelsArray.map((entry, idx) => { - const element = entry[0]; - const coordinate = entry[1]; - const atomicLabel = this.atomicLabelsArray[idx]; + return this.elementsAndCoordinatesAndLabelsArray.map((entry) => { + const [element, coordinate, atomicLabel] = entry; return `${element}${atomicLabel} ${coordinate}`; }); } @@ -478,3 +474,22 @@ class Basis extends entity_1.InMemoryEntity { } exports.Basis = Basis; Basis.defaultConfig = DEFAULT_BASIS_CONFIG; +/** + * Strips any label associated with atomic symbol + * Possible labels: + * (1) Fe1, Fe11 + * (2) Fe-a, Fe-b, Fe-1, Fe-1a + * (3) Fe_a, Fe_b, Fe_1, Fe_1a + * As of Mar 2025, only single digit numerical labels are allowed + */ +Basis.stripLabelToGetElementSymbol = (elementWithLabel) => { + // Strip anything after `-` or `_` + let elementSymbol = elementWithLabel.split(/[- _]/)[0]; + // Exclude digit labels at the end of the symbol if present + elementSymbol = elementSymbol.replace(/\d+$/, ""); + // Return symbol in title case + elementSymbol = + elementSymbol.charAt(0).toUpperCase() + elementSymbol.slice(1).toLowerCase(); + // We can improve by validating element symbol matches one from the periodic table + return elementSymbol; +}; diff --git a/dist/js/lattice/lattice_bravais.js b/dist/js/lattice/lattice_bravais.js index a3a80cc98..8c540cd91 100644 --- a/dist/js/lattice/lattice_bravais.js +++ b/dist/js/lattice/lattice_bravais.js @@ -1,7 +1,9 @@ "use strict"; -var __importDefault = (this && this.__importDefault) || function (mod) { - return (mod && mod.__esModule) ? mod : { "default": mod }; -}; +var __importDefault = + (this && this.__importDefault) || + function (mod) { + return mod && mod.__esModule ? mod : { default: mod }; + }; Object.defineProperty(exports, "__esModule", { value: true }); exports.LatticeBravais = void 0; const constants_1 = __importDefault(require("../constants")); @@ -16,14 +18,24 @@ class LatticeBravais { * Create a Bravais lattice. */ constructor(config) { - const { a = 1, // default lattice is cubic with unity in edge sizes - b = a, c = a, alpha = 90, beta = alpha, gamma = alpha, - // if we do not know what lattice type this is => set to TRI - type = "TRI", units = { - length: "angstrom", - angle: "degree", - }, } = config; - const k = constants_1.default.units.bohr === units.length ? constants_1.default.coefficients.BOHR_TO_ANGSTROM : 1; + const { + a = 1, // default lattice is cubic with unity in edge sizes + b = a, + c = a, + alpha = 90, + beta = alpha, + gamma = alpha, + // if we do not know what lattice type this is => set to TRI + type = "TRI", + units = { + length: "angstrom", + angle: "degree", + }, + } = config; + const k = + constants_1.default.units.bohr === units.length + ? constants_1.default.coefficients.BOHR_TO_ANGSTROM + : 1; this.a = a * k; this.b = b * k; this.c = c * k; @@ -39,7 +51,15 @@ class LatticeBravais { /** * Create a Bravais lattice from vectors. */ - static fromVectors({ a, b, c, alat = 1, units = "angstrom", type = "TRI", skipRounding = false, }) { + static fromVectors({ + a, + b, + c, + alat = 1, + units = "angstrom", + type = "TRI", + skipRounding = false, + }) { const roundValue = skipRounding ? (x) => x : this._roundValue; const config = { a: roundValue(math_1.default.vlen(a) * alat), @@ -77,7 +97,11 @@ class LatticeBravais { get editables() { var _a; const object = {}; - const editablesList = (_a = types_1.LATTICE_TYPE_CONFIGS.find((entry) => entry.code === this.type)) === null || _a === void 0 ? void 0 : _a.editables; + const editablesList = + (_a = types_1.LATTICE_TYPE_CONFIGS.find((entry) => entry.code === this.type)) === + null || _a === void 0 + ? void 0 + : _a.editables; // ["a", "gamma"] => {a: true, gamma: true} if (editablesList) { editablesList.forEach((element) => { diff --git a/package-lock.json b/package-lock.json index 33b3c48e0..eee6b5899 100644 --- a/package-lock.json +++ b/package-lock.json @@ -76,34 +76,69 @@ } }, "node_modules/@ampproject/remapping": { - "version": "2.2.1", - "resolved": "https://registry.npmjs.org/@ampproject/remapping/-/remapping-2.2.1.tgz", - "integrity": "sha512-lFMjJTrFL3j7L9yBxwYfCq2k6qqwHyzuUl/XBnif78PWTJYyL/dfowQHWE3sp6U6ZzqWiiIZnpTMO96zhkjwtg==", + "version": "2.3.0", + "resolved": "https://registry.npmjs.org/@ampproject/remapping/-/remapping-2.3.0.tgz", + "integrity": "sha512-30iZtAPgz+LTIYoeivqYo853f02jBYSd5uGnGpkFV0M3xOt9aN73erkgYAmZU43x4VfqcnLxW9Kpg3R5LC4YYw==", "dependencies": { - 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"1.1.14", + "resolved": "https://registry.npmjs.org/which-typed-array/-/which-typed-array-1.1.14.tgz", + "integrity": "sha512-VnXFiIW8yNn9kIHN88xvZ4yOWchftKDsRJ8fEPacX/wl1lOvBrhsJ/OeJCXq7B0AaijRuqgzSKalJoPk+D8MPg==", "dev": true, "dependencies": { - "available-typed-arrays": "^1.0.5", - "call-bind": "^1.0.4", + "available-typed-arrays": "^1.0.6", + "call-bind": "^1.0.5", "for-each": "^0.3.3", "gopd": "^1.0.1", - "has-tostringtag": "^1.0.0" + "has-tostringtag": "^1.0.1" }, "engines": { "node": ">= 0.4" diff --git a/src/js/basis/basis.ts b/src/js/basis/basis.ts index 8eda33d18..66ce56c69 100644 --- a/src/js/basis/basis.ts +++ b/src/js/basis/basis.ts @@ -385,11 +385,9 @@ export class Basis extends InMemoryEntity implements BasisSchema { const clsInstance = this.clone(); clsInstance.toStandardRepresentation(); const standardRep = clsInstance.elementsAndCoordinatesAndLabelsArray.map((entry) => { - const element = entry[0]; - const coordinate = entry[1]; - const atomicLabel = entry[2]; - const toleratedCoordinate = coordinate.map((x) => math.round(x, HASH_TOLERANCE)); - return `${element}${atomicLabel} ${toleratedCoordinate.join()}`; + const [element, coordinate, atomicLabel] = entry; + const toleratedCoordinates = coordinate.map((x) => math.round(x, HASH_TOLERANCE)); + return `${element}${atomicLabel} ${toleratedCoordinates.join()}`; }); return `${standardRep.sort().join(";")};`; } @@ -430,15 +428,36 @@ export class Basis extends InMemoryEntity implements BasisSchema { }); } + /** + * Strips any label associated with atomic symbol + * Possible labels: + * (1) Fe1, Fe11 + * (2) Fe-a, Fe-b, Fe-1, Fe-1a + * (3) Fe_a, Fe_b, Fe_1, Fe_1a + * As of Mar 2025, only single digit numerical labels are allowed + */ + static stripLabelToGetElementSymbol = (elementWithLabel: string): string => { + // Strip anything after `-` or `_` + let elementSymbol = elementWithLabel.split(/[- _]/)[0]; + + // Exclude digit labels at the end of the symbol if present + elementSymbol = elementSymbol.replace(/\d+$/, ""); + + // Return symbol in title case + elementSymbol = + elementSymbol.charAt(0).toUpperCase() + elementSymbol.slice(1).toLowerCase(); + + // We can improve by validating element symbol matches one from the periodic table + return elementSymbol; + }; + /** * Returns an array of strings with chemical elements and their atomic positions. * E.g., ``` ['Si 0 0 0', 'Li 0.5 0.5 0.5']``` */ get atomicPositions(): string[] { - return this.elementsAndCoordinatesAndLabelsArray.map((entry, idx) => { - const element = entry[0]; - const coordinate = entry[1]; - const atomicLabel = this.atomicLabelsArray[idx]; + return this.elementsAndCoordinatesAndLabelsArray.map((entry) => { + const [element, coordinate, atomicLabel] = entry; return `${element}${atomicLabel} ${coordinate}`; }); } diff --git a/tests/js/basis/basis.ts b/tests/js/basis/basis.ts index 67251f468..f0ec2ade9 100644 --- a/tests/js/basis/basis.ts +++ b/tests/js/basis/basis.ts @@ -244,4 +244,30 @@ describe("Basis", () => { basis.translateByVector(translationVector); assertDeepAlmostEqual(basis.coordinates, C2H4Translated.basis.coordinates); }); + + it("should strip label and return atomic symbol", () => { + expect(Basis.stripLabelToGetElementSymbol("Fe1")).to.be.equal("Fe"); + expect(Basis.stripLabelToGetElementSymbol("Fe11")).to.be.equal("Fe"); + expect(Basis.stripLabelToGetElementSymbol("fe_a")).to.be.equal("Fe"); + expect(Basis.stripLabelToGetElementSymbol("Fe-a1")).to.be.equal("Fe"); + expect(Basis.stripLabelToGetElementSymbol("FE1")).to.be.equal("Fe"); + expect(Basis.stripLabelToGetElementSymbol("c_a")).to.be.equal("C"); + }); + + it("should determine the labels from stripLabelToGetElementSymbol", () => { + const getLabel = (elementWithLabel: string) => { + const symbol = Basis.stripLabelToGetElementSymbol(elementWithLabel); + const re = new RegExp(`^${symbol}`, "i"); + return elementWithLabel.replace(re, ""); + }; + + expect(getLabel("Fe1")).to.be.equal("1"); + expect(getLabel("Fe11")).to.be.equal("11"); + expect(getLabel("fe_a")).to.be.equal("_a"); + expect(getLabel("Fe-a1")).to.be.equal("-a1"); + expect(getLabel("FE1")).to.be.equal("1"); + expect(getLabel("c_a")).to.be.equal("_a"); + expect(getLabel("Fe_Fe")).to.be.equal("_Fe"); + expect(getLabel("C_c")).to.be.equal("_c"); + }); });