matterviz 0.3.4 → 0.3.5

package/dist/structure/ferrox-wasm.js

@@ -1,249 +0,0 @@
-// TypeScript wrapper for matterviz-wasm WASM bindings
-//
-// Provides lazy initialization, typed wrappers, and result handling utilities
-// for the matterviz WASM module (structure matching, analysis, etc).
-import { is_ok } from './ferrox-wasm-types';
-// Re-export all types and utilities (no WASM side effects)
-export * from './ferrox-wasm-types';
-// Lazy Initialization
-let wasm_module = null;
-let init_promise = null;
-// Ensure the WASM module is loaded and initialized.
-// Memoizes the init promise to prevent concurrent callers from racing and
-// triggering duplicate WASM initialization.
-export function ensure_ferrox_wasm_ready() {
-    // WASM only works in browser
-    if (typeof window === `undefined`) {
-        return Promise.reject(new Error(`ferrox-wasm can only be used in the browser`));
-    }
-    // Fast path: already initialized
-    if (wasm_module)
-        return Promise.resolve(wasm_module);
-    // Memoize the init promise to prevent race conditions where concurrent
-    // callers both start initialization before the first one completes
-    if (!init_promise) {
-        init_promise = (async () => {
-            try {
-                // Dynamic import to avoid loading WASM until needed
-                const { default: init } = (await import(`matterviz-wasm`));
-                // Initialize WASM module (the package handles WASM loading internally)
-                wasm_module = await init();
-                return wasm_module;
-            }
-            catch (err) {
-                // Clear the promise on failure so retry is possible
-                init_promise = null;
-                throw new Error(`Failed to load matterviz-wasm. Install with: npm add matterviz-wasm. Original error: ${err}`, { cause: err });
-            }
-        })();
-    }
-    return init_promise;
-}
-// Check if the module is already initialized
-export function is_wasm_ready() {
-    return wasm_module !== null;
-}
-// Typed Wrapper Functions
-// Create a configured matcher instance with builder pattern
-function create_matcher(mod, opts) {
-    let matcher = new mod.WasmStructureMatcher();
-    if (!opts)
-        return matcher;
-    if (opts.latt_len_tol !== undefined) {
-        matcher = matcher.with_latt_len_tol(opts.latt_len_tol);
-    }
-    if (opts.site_pos_tol !== undefined) {
-        matcher = matcher.with_site_pos_tol(opts.site_pos_tol);
-    }
-    if (opts.angle_tol !== undefined)
-        matcher = matcher.with_angle_tol(opts.angle_tol);
-    if (opts.primitive_cell !== undefined) {
-        matcher = matcher.with_primitive_cell(opts.primitive_cell);
-    }
-    if (opts.scale !== undefined)
-        matcher = matcher.with_scale(opts.scale);
-    if (opts.element_only !== undefined) {
-        matcher = matcher.with_element_comparator(opts.element_only);
-    }
-    return matcher;
-}
-// Check if two structures are equivalent
-export async function match_structures(struct1, struct2, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    const matcher = create_matcher(mod, options);
-    return matcher.fit(struct1, struct2);
-}
-// Check if two structures match under any species permutation
-export async function match_structures_anonymous(struct1, struct2, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    const matcher = create_matcher(mod, options);
-    return matcher.fit_anonymous(struct1, struct2);
-}
-// Get RMS distance between two structures
-export async function get_structure_rms_dist(struct1, struct2, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    const matcher = create_matcher(mod, options);
-    return matcher.get_rms_dist(struct1, struct2);
-}
-// Get universal structure distance (always returns a value, never null)
-// Use this for consistent ranking - returns Infinity for incompatible structures
-export async function get_structure_distance(struct1, struct2, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    const matcher = create_matcher(mod, options);
-    return matcher.get_structure_distance(struct1, struct2);
-}
-// Find a matching structure from a database
-export async function find_matching_structure(query, database, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    const matcher = create_matcher(mod, options);
-    const results = matcher.find_matches([query], database);
-    if (is_ok(results)) {
-        return { ok: results.ok[0] ?? null };
-    }
-    return results;
-}
-// Deduplicate a set of structures
-export async function deduplicate_structures(structures, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    const matcher = create_matcher(mod, options);
-    return matcher.deduplicate(structures);
-}
-// Parse structure from file content
-export async function parse_structure_file(content, format) {
-    const mod = await ensure_ferrox_wasm_ready();
-    switch (format) {
-        case `cif`:
-            return mod.parse_cif(content);
-        case `poscar`:
-            return mod.parse_poscar(content);
-        case `json`: {
-            let parsed;
-            try {
-                parsed = JSON.parse(content);
-            }
-            catch (exc) {
-                const msg = exc instanceof Error ? exc.message : String(exc);
-                return { error: `Invalid JSON: ${msg}` };
-            }
-            return mod.parse_structure(parsed);
-        }
-        default:
-            return { error: `Unknown structure format: ${format}` };
-    }
-}
-// Create a supercell with diagonal scaling matrix
-export async function create_supercell(structure, nx, ny, nz) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.make_supercell_diag(structure, nx, ny, nz);
-}
-// Reduce lattice using Niggli or LLL algorithm
-export async function reduce_lattice(structure, algo = `niggli`) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_reduced_structure(structure, algo);
-}
-// Get the primitive cell of a structure
-export async function get_primitive_cell(structure, symprec = 1e-4) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_primitive(structure, symprec);
-}
-// Get the spacegroup number of a structure
-export async function get_spacegroup(structure, symprec = 1e-4) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_spacegroup_number(structure, symprec);
-}
-// Serialize structure to pymatgen-compatible JSON string
-export async function serialize_structure(structure) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.structure_to_json(structure);
-}
-// Physical Properties
-export async function get_volume(structure) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_volume(structure);
-}
-// Get total mass in atomic mass units (u)
-export async function get_total_mass(structure) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_total_mass(structure);
-}
-// Get density in g/cm^3
-export async function get_density(structure) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_density(structure);
-}
-// Neighbor Finding
-export async function get_neighbor_list(structure, cutoff_radius, numerical_tol = 1e-8, exclude_self = true) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_neighbor_list(structure, cutoff_radius, numerical_tol, exclude_self);
-}
-// Get minimum image distance between two sites
-export async function get_distance(structure, i, j) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_distance(structure, i, j);
-}
-// Get full NxN distance matrix
-export async function get_distance_matrix(structure) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_distance_matrix(structure);
-}
-// Sorting
-export async function get_sorted_structure(structure, reverse = false) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_sorted_structure(structure, reverse);
-}
-// Get structure sorted by electronegativity
-export async function get_sorted_by_electronegativity(structure, reverse = false) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_sorted_by_electronegativity(structure, reverse);
-}
-// Interpolation
-export async function interpolate_structures(start, end, n_images, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.interpolate_structures(start, end, n_images, options?.interpolate_lattices ?? false, options?.use_pbc ?? true);
-}
-// Copy and Wrap
-export async function copy_structure(structure, sanitize = false) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.copy_structure(structure, sanitize);
-}
-// Wrap all fractional coordinates to [0, 1)
-export async function wrap_to_unit_cell(structure) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.wrap_to_unit_cell(structure);
-}
-// Supercell with Full Matrix
-export async function create_supercell_matrix(structure, matrix) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.make_supercell(structure, matrix);
-}
-// Site Manipulation
-export async function translate_sites(structure, indices, vector, frac_coords = false) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.translate_sites(structure, indices, vector, frac_coords);
-}
-// Perturb all sites by random vectors
-export async function perturb_structure(structure, distance, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.perturb_structure(structure, distance, options?.min_distance, options?.seed);
-}
-// Element Information
-export async function get_atomic_mass(symbol) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_atomic_mass(symbol);
-}
-// Get electronegativity of an element by symbol
-export async function get_electronegativity(symbol) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_electronegativity(symbol);
-}
-// XRD calculation using Rust WASM
-export async function compute_xrd_wasm(structure, options) {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.compute_xrd(structure, options);
-}
-// Get atomic scattering params (SSOT shared with Rust/Python)
-// Returns the raw JSON string of Cromer-Mann coefficients
-export async function get_atomic_scattering_params_wasm() {
-    const mod = await ensure_ferrox_wasm_ready();
-    return mod.get_atomic_scattering_params();
-}