xtalforge-wasm 0.0.0-stage → 0.0.2

package/xtalforge_wasm.d.ts

@@ -0,0 +1,801 @@
+/* tslint:disable */
+/* eslint-disable */
+
+/**
+ * An undoable structure document in the browser.
+ */
+export class WasmDocument {
+    free(): void;
+    [Symbol.dispose](): void;
+    /**
+     * Moves sites by a fractional delta.
+     *
+     * # Errors
+     *
+     * Returns a JavaScript `Error` for an out-of-range site.
+     */
+    move_sites(sites: Uint32Array | number[], dx: number, dy: number, dz: number): void;
+    /**
+     * Creates a document from structure text.
+     *
+     * # Errors
+     *
+     * Returns a JavaScript `Error` for invalid text.
+     */
+    constructor(text: string);
+    /**
+     * Redoes the last undone edit.
+     */
+    redo(): boolean;
+    /**
+     * Changes one site element.
+     *
+     * # Errors
+     *
+     * Returns a JavaScript `Error` for an unknown element or site.
+     */
+    set_element(site: number, element: string): void;
+    /**
+     * Returns the structure summary.
+     *
+     * # Errors
+     *
+     * Returns a JavaScript `Error` when the summary cannot be built.
+     */
+    summary(): any;
+    /**
+     * Writes the current structure as CIF.
+     *
+     * # Errors
+     *
+     * Returns a JavaScript `Error` for a writer failure.
+     */
+    to_cif(): string;
+    /**
+     * Undoes the last edit and returns whether it happened.
+     */
+    undo(): boolean;
+    /**
+     * Whether a redo is available.
+     */
+    readonly can_redo: boolean;
+    /**
+     * Whether an undo is available.
+     */
+    readonly can_undo: boolean;
+    /**
+     * Whether there are unsaved edits.
+     */
+    readonly dirty: boolean;
+    /**
+     * Command descriptions in the log.
+     */
+    readonly history: Array<any>;
+}
+
+/**
+ * Angle `i-j-k` in degrees, using minimum images.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, an out-of-range index or a
+ * degenerate angle.
+ */
+export function angle(text: string, i: number, j: number, k: number): number;
+
+/**
+ * Reduces a structure to its detected asymmetric unit.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function asymmetrize_info(text: string, symprec: number): any;
+
+/**
+ * Perceives the bonds of a structure.
+ *
+ * Each element has `i`, `j`, `image` (a three-integer array), `distance`,
+ * `order` and `explicit`.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed bond perception.
+ */
+export function bonds(text: string): Array<any>;
+
+/**
+ * Returns the Wigner-Seitz Brillouin zone.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a degenerate lattice.
+ */
+export function brillouin_zone(text: string): any;
+
+/**
+ * Builds a C20 dodecahedron.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for a builder failure.
+ */
+export function build_c20_info(): any;
+
+/**
+ * Builds C60 and returns its summary.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` when the embedded data is invalid.
+ */
+export function build_c60_info(): any;
+
+/**
+ * Builds a graphene sheet and returns its summary.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid repeats or spacing.
+ */
+export function build_graphene_info(nx: number, ny: number, layers: number, interlayer: number, vacuum: number): any;
+
+/**
+ * Builds a framework and returns its summary and warnings.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unknown topology or block.
+ */
+export function build_mof_info(topology: string, node: string, linker: string): any;
+
+/**
+ * Builds a nanotube and returns its summary.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for a bad chiral vector or length.
+ */
+export function build_nanotube_info(n: number, m: number, length: number, vacuum: number): any;
+
+/**
+ * Volume of a cell in cubic Angstrom.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` whose `code` property is the stable error
+ * code from the Rust core.
+ */
+export function cell_volume(a: number, b: number, c: number, alpha: number, beta: number, gamma: number): number;
+
+/**
+ * Changes the setting of a structure to a Hall number.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown Hall number.
+ */
+export function change_setting_info(text: string, hall_number: number): any;
+
+/**
+ * Converts structure text to another format and returns the file contents.
+ *
+ * `format_hint` is the input format (`cif`, `poscar` or `xyz`, or empty to
+ * detect it) and `format` is the output format (`cif`, `poscar` or `xyz`).
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown format.
+ */
+export function convert_structure(text: string, format_hint: string, format: string): string;
+
+/**
+ * Detects the space group and returns the dataset as a JS object.
+ *
+ * The object carries `number`, `hall_number`, `hm_symbol`, `pearson_symbol`,
+ * `operations` (rotation, translation, triplet), `orbits`, `wyckoffs`,
+ * `site_symmetry_symbols`, `std_lattice`, `std_positions`,
+ * `std_origin_shift` and `std_rotation_matrix`.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, a bad tolerance or a failed
+ * symmetry search.
+ */
+export function detect_symmetry(text: string, symprec: number): any;
+
+/**
+ * Reports per-atom deviations from a space group.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown symbol.
+ */
+export function diagnose_info(text: string, symbol: string): any;
+
+/**
+ * Minimum-image distance between two P1 atoms, in Angstrom.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an out-of-range index.
+ */
+export function distance(text: string, i: number, j: number): number;
+
+/**
+ * Reference data for an element by symbol or atomic number.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` with a stable `code` property when the input
+ * is not a known element.
+ */
+export function element_info(input: string): any;
+
+/**
+ * Returns QEq or EQeq charges.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown method.
+ */
+export function ff_charges_info(text: string, method: string, total_charge: number): any;
+
+/**
+ * Returns the UFF energy in eV.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or typing.
+ */
+export function ff_energy(text: string): number;
+
+/**
+ * Returns the broadened IR spectrum.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed Hessian.
+ */
+export function ff_ir_info(text: string, fwhm: number): any;
+
+/**
+ * Relaxes a structure and returns summary fields.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown minimizer.
+ */
+export function ff_optimize_info(text: string, minimizer: string, max_steps: number, force_tolerance: number, cell: boolean): any;
+
+/**
+ * Runs the preparation pipeline and returns its report.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed step.
+ */
+export function ff_prepare_info(text: string, minimize: boolean, charges: boolean, ewald: boolean, vibrations: boolean): any;
+
+/**
+ * Returns harmonic thermochemistry.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed Hessian.
+ */
+export function ff_thermo_info(text: string, temperature: number, pressure: number): any;
+
+/**
+ * Returns the UFF atom types with reasons.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or typing.
+ */
+export function ff_types_info(text: string): Array<any>;
+
+/**
+ * Returns the Gamma-point frequencies and flags.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed Hessian.
+ */
+export function ff_vibrations_info(text: string, step: number): any;
+
+/**
+ * Finds the functional groups of a structure.
+ *
+ * Each element has `kind` (the stable group name) and `atoms`, the sorted P1
+ * atom indices.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or failed bond perception.
+ */
+export function groups(text: string): Array<any>;
+
+/**
+ * Adds hydrogens at the missing valences.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a bad distance.
+ */
+export function hydrogens_info(text: string, distance: number): any;
+
+/**
+ * Returns the Bravais type and band path of a structure.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a k-path failure.
+ */
+export function kpath_info(text: string): any;
+
+/**
+ * Unit-cell information from the six parameters.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` with a stable `code` property for an invalid
+ * cell.
+ */
+export function lattice_info(a: number, b: number, c: number, alpha: number, beta: number, gamma: number): any;
+
+/**
+ * Minimum-image fractional vector and distance.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` with a stable `code` property for an invalid
+ * cell or a delta that is not three numbers.
+ */
+export function lattice_minimum_image(a: number, b: number, c: number, alpha: number, beta: number, gamma: number, delta: Float64Array | number[]): any;
+
+/**
+ * Detects the layer group of a slab.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` when the layer contract is violated or the
+ * search fails.
+ */
+export function layer_group_info(text: string, symprec: number): any;
+
+/**
+ * Soft and hard bounds for a profile and budget.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unknown budget.
+ */
+export function limits_bounds(profile: string, budget: string): Array<any>;
+
+/**
+ * Generic limit check for a profile, budget and estimate.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unknown budget.
+ */
+export function limits_check(profile: string, budget: string, estimate: number): any;
+
+/**
+ * Lowers a structure to a subgroup number.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a lowering failure.
+ */
+export function lower_to_subgroup_info(text: string, subgroup: number, tolerance: number): any;
+
+/**
+ * Detects the collinear magnetic space group (experimental).
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function magnetic_group_info(text: string, symprec: number): any;
+
+/**
+ * Builds an ASCII STL string.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown style.
+ */
+export function mesh_stl(text: string, style: string, scale: number): string;
+
+/**
+ * Lists the building blocks.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid embedded data.
+ */
+export function mof_blocks_info(): Array<any>;
+
+/**
+ * Lists the topology catalogue.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid embedded data.
+ */
+export function mof_topologies_info(): Array<any>;
+
+/**
+ * Finds the periodic neighbors within `cutoff` Angstrom.
+ *
+ * Each element has `i`, `j`, `image` (the lattice translation of `j`) and
+ * `distance`.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a non-positive cutoff.
+ */
+export function neighbors(text: string, cutoff: number): Array<any>;
+
+/**
+ * Returns the invariants of every CGD entry.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an invalid net.
+ */
+export function net_invariants_info(text: string, tolerance: number): Array<any>;
+
+/**
+ * Returns the JSON schema of a built-in parameter preset.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unknown preset.
+ */
+export function param_schema(name: string): any;
+
+/**
+ * Detects the molecular point group of a finite structure.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unsupported group.
+ */
+export function pointgroup_info(text: string, tolerance: number): any;
+
+/**
+ * Builds a polymer chain and returns its steps.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unsupported template.
+ */
+export function polymer_info(smiles: string, monomers: number, density: number): any;
+
+/**
+ * Returns the porosity numbers of a structure.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a bad spacing.
+ */
+export function porosity_info(text: string, spacing: number, probe: number): any;
+
+/**
+ * Runs the automatic peak/index/Le Bail/Rietveld pipeline.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, pattern or options.
+ */
+export function powder_automatic_info(text: string, pattern_text: string): any;
+
+/**
+ * Returns the free cell parameters and extinction symbol.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an invalid space-group number.
+ */
+export function powder_cells_info(number: number): any;
+
+/**
+ * Refines positions with a whole-pattern least-squares step.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed fit.
+ */
+export function powder_refine_info(text: string, pattern_text: string, refine_positions: boolean): any;
+
+/**
+ * Builds the standardized primitive cell.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function primitive_info(text: string, symprec: number): any;
+
+/**
+ * Reads `.xtalproj` bytes and returns the structure summary.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for a corrupt or unsupported archive.
+ */
+export function project_info(bytes: Uint8Array | number[]): any;
+
+/**
+ * Packs structure text into `.xtalproj` bytes.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a writer failure.
+ */
+export function project_pack(text: string): Uint8Array;
+
+/**
+ * Calculates a PXRD pattern.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, radiation or options.
+ */
+export function pxrd_info(text: string, radiation: string, max_two_theta: number, step: number): any;
+
+/**
+ * Reads a CIF and returns its summary object.
+ *
+ * This is the forced-CIF variant of [`read_structure`].
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` with a stable `code` property for invalid
+ * CIF text.
+ */
+export function read_cif(text: string): any;
+
+/**
+ * Reads a structure from text and returns its summary object.
+ *
+ * `format_hint` accepts `cif`, `poscar`, `vasp` or `xyz`, with or without a
+ * leading dot. When the hint is empty the format is detected from the text.
+ *
+ * The object has the fields of `structure_info`: `name`, `formula`, `hall`,
+ * `n_sites`, `volume`, `density`, `total_charge` and `is_p1`.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` with a stable `code` property for an unknown
+ * format or invalid structure text.
+ */
+export function read_structure(text: string, format_hint: string): any;
+
+/**
+ * Reduces a structure with Niggli, Delaunay or Minkowski reduction.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown algorithm.
+ */
+export function reduce_info(text: string, algorithm: string): any;
+
+/**
+ * Builds a honeycomb nanoribbon with vacuum.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid dimensions.
+ */
+export function ribbon_info(width: number, length: number, vacuum: number): any;
+
+/**
+ * Returns the rietx bridge inventory.
+ */
+export function rietx_inventory_info(): any;
+
+/**
+ * Finds chordless rings up to `max_size` atoms.
+ *
+ * Each element has `size` and `atoms`, the sorted P1 atom indices.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a size limit below three.
+ */
+export function rings(text: string, max_size: number): Array<any>;
+
+/**
+ * Summarizes a scene for the given draw style.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown style.
+ */
+export function scene_summary(text: string, style: string, scale: number): any;
+
+/**
+ * Builds a Schwarz P carbon model.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid options.
+ */
+export function schwarzite_info(samples: number, cell: number, isovalue: number): any;
+
+/**
+ * Applies a space group in `reinterpret` or `impose` mode.
+ *
+ * The object carries the structure summary plus `set_report` with the
+ * input/output site counts and the largest imposed displacement.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, an unknown symbol or mode.
+ */
+export function set_space_group_info(text: string, symbol: string, mode: string): any;
+
+/**
+ * Cuts a slab and returns its summary object.
+ *
+ * The object carries the summary fields plus `hkl`, `layers`, `thickness`,
+ * `vacuum` and `cut`. The slab is always P1.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, a zero layer count, a
+ * negative vacuum or a plane that is degenerate in the cell.
+ */
+export function slab_info(text: string, h: number, k: number, l: number, layers: number, vacuum: number): any;
+
+/**
+ * Cuts a slab and returns it as CIF text.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, a bad plane or a writer
+ * failure.
+ */
+export function slab_text(text: string, h: number, k: number, l: number, layers: number, vacuum: number): string;
+
+/**
+ * Standardizes a structure to the conventional cell.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function standardize_info(text: string, symprec: number): any;
+
+/**
+ * Summary of a structure JSON document.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` with a stable `code` property for invalid
+ * input.
+ */
+export function structure_info(text: string): any;
+
+/**
+ * Lists the translationengleiche subgroups of a Hall setting.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` when enumeration fails.
+ */
+export function subgroups_info(hall_number: number, epsilon: number): Array<any>;
+
+/**
+ * Builds a supercell and returns its summary object.
+ *
+ * The object carries the summary fields plus `repeats`, the `[na, nb, nc]`
+ * three-number array. The supercell is always P1.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, zero repeats or a cell over
+ * the hard size limit.
+ */
+export function supercell_info(text: string, na: number, nb: number, nc: number): any;
+
+/**
+ * Builds a supercell and returns it as CIF text.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, zero repeats, a refused
+ * size or a writer failure.
+ */
+export function supercell_text(text: string, na: number, nb: number, nc: number): string;
+
+/**
+ * Expands a structure to P1.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an empty structure.
+ */
+export function to_p1_info(text: string): any;
+
+/**
+ * Detects across the default tolerance ladder.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function tolerance_ladder_info(text: string): Array<any>;
+
+/**
+ * Torsion `i-j-k-l` in degrees, using minimum images.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, an out-of-range index or a
+ * collinear segment.
+ */
+export function torsion(text: string, i: number, j: number, k: number, l: number): number;
+
+/**
+ * Builds two twisted graphene layers.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid repeats or angle.
+ */
+export function twist_info(n: number, m: number, theta: number, layers: number): any;
+
+/**
+ * Version of the workspace.
+ */
+export function version(): string;
+
+/**
+ * Archives run records (a JSON array) into an in-memory ZIP.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid records.
+ */
+export function workspace_archive(records_json: string): Uint8Array;
+
+/**
+ * Lists the run ids inside an in-memory workspace ZIP.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for a corrupt archive.
+ */
+export function workspace_read_archive(bytes: Uint8Array | number[]): Array<any>;
+
+/**
+ * Returns Wyckoff assignments.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function wyckoff_info(text: string, symprec: number): Array<any>;
+
+/**
+ * Parses Zeo++ `Channels` output.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for missing lines.
+ */
+export function zeo_parse_info(text: string): any;
+
+/**
+ * Builds a gyroid ZTC carbon model.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid options.
+ */
+export function ztc_info(samples: number, cell: number, isovalue: number): any;