xtalforge-wasm 1.0.0 → 1.2.0

package/xtalforge_wasm.d.ts

@@ -109,6 +109,15 @@ export class WasmDocument {
     readonly history: Array<any>;
 }
 
+/**
+ * Adsorption sites as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or tolerance.
+ */
+export function adsorption_sites(text: string, format_hint: string, tolerance: number): string;
+
 /**
  * Runtime capability report as JSON.
  */
@@ -147,6 +156,24 @@ export function angle(text: string, i: number, j: number, k: number): number;
  */
 export function asymmetrize_info(text: string, symprec: number): any;
 
+/**
+ * Detects the symmetry and returns the asymmetric unit as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function asymmetrize_text(text: string, symprec: number): string;
+
+/**
+ * Bond-valence sums as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or cutoff.
+ */
+export function bond_valence_sums(text: string, format_hint: string, cutoff: number): string;
+
 /**
  * Perceives the bonds of a structure.
  *
@@ -177,6 +204,15 @@ export function brillouin_zone(text: string): any;
  */
 export function build_c20_info(): any;
 
+/**
+ * Builds C20 and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` when the embedded data is invalid.
+ */
+export function build_c20_text(): string;
+
 /**
  * Builds C60 and returns its summary.
  *
@@ -186,6 +222,15 @@ export function build_c20_info(): any;
  */
 export function build_c60_info(): any;
 
+/**
+ * Builds C60 and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` when the embedded data is invalid.
+ */
+export function build_c60_text(): string;
+
 /**
  * Builds a disordered carbon from a recipe.
  *
@@ -196,6 +241,18 @@ export function build_c60_info(): any;
  */
 export function build_carbon_recipe_info(net: string, repeat_x: number, repeat_y: number, repeat_z: number, density: number, radius_ratio: number, coverage: number, seed: number, hydrogen: number, fluorine: number, oxygen: number): any;
 
+/**
+ * Builds a disordered carbon from a net recipe and returns it as CIF.
+ *
+ * The other recipe fields keep their defaults; `build_carbon_recipe_info`
+ * exposes the full recipe and its statistics.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unknown net or invalid options.
+ */
+export function build_carbon_text(net: string, repeat: number, density: number, seed: number): string;
+
 /**
  * Builds a graphene sheet and returns its summary.
  *
@@ -205,6 +262,15 @@ export function build_carbon_recipe_info(net: string, repeat_x: number, repeat_y
  */
 export function build_graphene_info(nx: number, ny: number, layers: number, interlayer: number, vacuum: number): any;
 
+/**
+ * Builds a graphene sheet and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid repeats or spacing.
+ */
+export function build_graphene_text(nx: number, ny: number, layers: number, interlayer: number, vacuum: number): string;
+
 /**
  * Builds a framework and returns its summary and warnings.
  *
@@ -214,6 +280,15 @@ export function build_graphene_info(nx: number, ny: number, layers: number, inte
  */
 export function build_mof_info(topology: string, node: string, linker: string): any;
 
+/**
+ * Builds a MOF and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unknown topology or block.
+ */
+export function build_mof_text(topology: string, node: string, linker: string): string;
+
 /**
  * Builds a nanotube and returns its summary.
  *
@@ -223,6 +298,60 @@ export function build_mof_info(topology: string, node: string, linker: string):
  */
 export function build_nanotube_info(n: number, m: number, length: number, vacuum: number): any;
 
+/**
+ * Builds a nanotube and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for a bad chiral vector or length.
+ */
+export function build_nanotube_text(n: number, m: number, length: number, vacuum: number): string;
+
+/**
+ * Builds a polymer chain and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an invalid SMILES or density.
+ */
+export function build_polymer_text(smiles: string, monomers: number, density: number): string;
+
+/**
+ * Builds a honeycomb nanoribbon and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid dimensions.
+ */
+export function build_ribbon_text(width: number, length: number, vacuum: number): string;
+
+/**
+ * Builds a Schwarz P carbon model and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid options.
+ */
+export function build_schwarzite_text(samples: number, cell: number, isovalue: number): string;
+
+/**
+ * Builds two twisted graphene layers and returns them as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid repeats or angle.
+ */
+export function build_twist_text(n: number, m: number, theta: number, layers: number): string;
+
+/**
+ * Builds a gyroid ZTC carbon model and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid options.
+ */
+export function build_ztc_text(samples: number, cell: number, isovalue: number): string;
+
 /**
  * Volume of a cell in cubic Angstrom.
  *
@@ -242,6 +371,15 @@ export function cell_volume(a: number, b: number, c: number, alpha: number, beta
  */
 export function change_setting_info(text: string, hall_number: number): any;
 
+/**
+ * Changes the space-group setting and returns the result as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a Hall number out of range.
+ */
+export function change_setting_text(text: string, hall_number: number): string;
+
 /**
  * Converts structure text to another format and returns the file contents.
  *
@@ -254,6 +392,33 @@ export function change_setting_info(text: string, hall_number: number): any;
  */
 export function convert_structure(text: string, format_hint: string, format: string): string;
 
+/**
+ * Convex hull as JSON from a JSON list of phases.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an invalid phase list.
+ */
+export function convex_hull(entries_json: string): string;
+
+/**
+ * Coordination shell and shape measures as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an out-of-range index.
+ */
+export function coordination(text: string, format_hint: string, index: number, strategy: string, cutoff: number, solid_angle: number): string;
+
+/**
+ * Applies a strain, gradient, volume or density and returns structure JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or deformation options.
+ */
+export function deform(text: string, format_hint: string, options_json: string): string;
+
 /**
  * Detects the space group and returns the dataset as a JS object.
  *
@@ -287,6 +452,24 @@ export function diagnose_info(text: string, symbol: string): any;
  */
 export function distance(text: string, i: number, j: number): number;
 
+/**
+ * Site edits; returns structure JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or edit options.
+ */
+export function edit_structure(text: string, format_hint: string, options_json: string): string;
+
+/**
+ * Elastic tensor from UFF stress finite differences as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or strain.
+ */
+export function elastic_tensor(text: string, format_hint: string, strain: number): string;
+
 /**
  * Reference data for an element by symbol or atomic number.
  *
@@ -298,7 +481,16 @@ export function distance(text: string, i: number, j: number): number;
 export function element_info(input: string): any;
 
 /**
- * Returns QEq or EQeq charges.
+ * Equation-of-state fit as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an unknown model or too few points.
+ */
+export function eos_fit(options_json: string): string;
+
+/**
+ * Returns QEq, EQeq or EEQ2019 charges (`qeq`, `eqeq`, `eeq`).
  *
  * # Errors
  *
@@ -333,6 +525,15 @@ export function ff_ir_info(text: string, fwhm: number): any;
  */
 export function ff_optimize_info(text: string, minimizer: string, max_steps: number, force_tolerance: number, cell: boolean): any;
 
+/**
+ * Relaxes a structure and returns the result as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown minimizer.
+ */
+export function ff_optimize_text(text: string, minimizer: string, max_steps: number, force_tolerance: number, cell: boolean): string;
+
 /**
  * Runs the preparation pipeline and returns its report.
  *
@@ -369,6 +570,24 @@ export function ff_types_info(text: string): Array<any>;
  */
 export function ff_vibrations_info(text: string, step: number): any;
 
+/**
+ * Similarity of two fingerprints.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text.
+ */
+export function fingerprint_similarity(first: string, second: string, format_hint: string, r_max: number, bin_width: number): number;
+
+/**
+ * Equality classes of a list of structure texts.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text.
+ */
+export function group_structures(structures: string[], format_hint: string, options_json: string): string;
+
 /**
  * Finds the functional groups of a structure.
  *
@@ -390,6 +609,43 @@ export function groups(text: string): Array<any>;
  */
 export function hydrogens_info(text: string, distance: number): any;
 
+/**
+ * Adds hydrogens at the missing valences and returns the result as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a bad distance.
+ */
+export function hydrogens_text(text: string, distance: number): string;
+
+/**
+ * Linear interpolation between matched structures; returns a JSON array of
+ * structure documents.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` when the structures do not match.
+ */
+export function interpolate(first: string, second: string, images: number, format_hint: string, options_json: string): string;
+
+/**
+ * Interstitial candidates as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or options.
+ */
+export function interstitials(text: string, format_hint: string, species: string, options_json: string): string;
+
+/**
+ * Kabsch alignment; points are a flat `xyzxyz...` array.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for mismatched or non-finite point sets.
+ */
+export function kabsch_alignment(points: Float64Array | number[], reference: Float64Array | number[]): string;
+
 /**
  * Returns the Bravais type and band path of a structure.
  *
@@ -409,6 +665,15 @@ export function kpath_info(text: string): any;
  */
 export function lattice_info(a: number, b: number, c: number, alpha: number, beta: number, gamma: number): any;
 
+/**
+ * Commensurate 2D lattice matches as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or options.
+ */
+export function lattice_matches(film: string, substrate: string, format_hint: string, options_json: string): string;
+
 /**
  * Minimum-image fractional vector and distance.
  *
@@ -456,6 +721,15 @@ export function limits_check(profile: string, budget: string, estimate: number):
  */
 export function lower_to_subgroup_info(text: string, subgroup: number, tolerance: number): any;
 
+/**
+ * Lowers a structure to a subgroup and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown subgroup.
+ */
+export function lower_to_subgroup_text(text: string, subgroup_number: number, tolerance: number): string;
+
 /**
  * Detects the collinear magnetic space group (experimental).
  *
@@ -465,6 +739,15 @@ export function lower_to_subgroup_info(text: string, subgroup: number, tolerance
  */
 export function magnetic_group_info(text: string, symprec: number): any;
 
+/**
+ * Matches two structures and returns the match record as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or tolerances.
+ */
+export function match_structures(first: string, second: string, format_hint: string, options_json: string): string;
+
 /**
  * Builds an ASCII STL string.
  *
@@ -513,6 +796,33 @@ export function neighbors(text: string, cutoff: number): Array<any>;
  */
 export function net_invariants_info(text: string, tolerance: number): Array<any>;
 
+/**
+ * Supercell closest to a cube; returns structure JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for an invalid cell count.
+ */
+export function optimal_supercell(text: string, cells: number, format_hint: string): string;
+
+/**
+ * Orderings of partial occupancies as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for a structure without partial occupancy.
+ */
+export function orderings(text: string, format_hint: string, options_json: string): string;
+
+/**
+ * Oxidation states as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or cutoff.
+ */
+export function oxidation_states(text: string, format_hint: string, cutoff: number): string;
+
 /**
  * Returns the JSON schema of a built-in parameter preset.
  *
@@ -522,6 +832,24 @@ export function net_invariants_info(text: string, tolerance: number): Array<any>
  */
 export function param_schema(name: string): any;
 
+/**
+ * Periodic RMSD for an explicit atom mapping.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an incomplete mapping.
+ */
+export function periodic_rmsd(first: string, second: string, mapping: Uint32Array | number[], format_hint: string): number;
+
+/**
+ * Places a molecule on an adsorption site and returns structure JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an out-of-range site.
+ */
+export function place_molecule(slab: string, molecule: string, format_hint: string, options_json: string): string;
+
 /**
  * Detects the molecular point group of a finite structure.
  *
@@ -579,6 +907,18 @@ export function powder_cells_info(number: number): any;
  */
 export function powder_index_info(pattern_text: string, wavelength: number, max_index: number, tolerance: number): any;
 
+/**
+ * Le Bail extraction with the default options.
+ *
+ * Returns `{ positions, intensities, intensity_esds, r_factor, rwp,
+ * chi_squared }`, the same fields as `xtalforge --json powder lebail`.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid structure or pattern text.
+ */
+export function powder_lebail_info(text: string, pattern_text: string): any;
+
 /**
  * Fits a Pawley model: free intensities, cell, zero shift and width model.
  *
@@ -588,6 +928,17 @@ export function powder_index_info(pattern_text: string, wavelength: number, max_
  */
 export function powder_pawley_info(text: string, pattern_text: string, profile: string): any;
 
+/**
+ * Pawley fit that can also refine the size (constant) and strain
+ * (`tan theta`) width terms, like Python `powder_pawley(refine_size=...,
+ * refine_strain=...)`.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed fit.
+ */
+export function powder_pawley_width_info(text: string, pattern_text: string, profile: string, refine_size: boolean, refine_strain: boolean): any;
+
 /**
  * Refines a phase with the McCusker stages.
  *
@@ -609,6 +960,15 @@ export function powder_refine_info(text: string, pattern_text: string, refine_po
  */
 export function primitive_info(text: string, symprec: number): any;
 
+/**
+ * Builds the primitive cell and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function primitive_text(text: string, symprec: number): string;
+
 /**
  * Reads `.xtalproj` bytes and returns the structure summary.
  *
@@ -636,6 +996,24 @@ export function project_pack(text: string): Uint8Array;
  */
 export function pxrd_info(text: string, radiation: string, max_two_theta: number, step: number): any;
 
+/**
+ * Total and partial RDF as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or range.
+ */
+export function radial_distribution(text: string, format_hint: string, r_max: number, bin_width: number, smoothing: number): string;
+
+/**
+ * Random displacements with a fixed seed; returns structure JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or options.
+ */
+export function rattle(text: string, format_hint: string, options_json: string): string;
+
 /**
  * Reads a CIF and returns its summary object.
  *
@@ -673,6 +1051,15 @@ export function read_structure(text: string, format_hint: string): any;
  */
 export function reduce_info(text: string, algorithm: string): any;
 
+/**
+ * Reduces a structure and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an unknown algorithm.
+ */
+export function reduce_text(text: string, algorithm: string): string;
+
 /**
  * Builds a honeycomb nanoribbon with vacuum.
  *
@@ -698,6 +1085,26 @@ export function rietx_inventory_info(): any;
  */
 export function rings(text: string, max_size: number): Array<any>;
 
+/**
+ * Builds the full scene geometry for a structure.
+ *
+ * The object has three arrays:
+ *
+ * - `atoms`: `element`, `position` (Cartesian Angstrom), `radius`, `color`
+ *   (0-255 RGB), `index` in the P1 cell and `hidden`.
+ * - `bonds`: `i`, `j`, `start`, `end`, `radius`, `color` and `order`.
+ * - `cell_edges`: pairs of Cartesian endpoints.
+ *
+ * `settings` repeats the sanitized style, atom scale, bond radius, cell and
+ * axes flags and background colour used to build the frame.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` with a stable `code` property for invalid
+ * structure text or an unknown draw style.
+ */
+export function scene_data(text: string, style: string, scale: number): any;
+
 /**
  * Summarizes a scene for the given draw style.
  *
@@ -728,6 +1135,15 @@ export function schwarzite_info(samples: number, cell: number, isovalue: number)
  */
 export function set_space_group_info(text: string, symbol: string, mode: string): any;
 
+/**
+ * Applies a space group and returns the result as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text, an unknown symbol or mode.
+ */
+export function set_space_group_text(text: string, symbol: string, mode: string): string;
+
 /**
  * Cuts a slab and returns its summary object.
  *
@@ -741,6 +1157,15 @@ export function set_space_group_info(text: string, symbol: string, mode: string)
  */
 export function slab_info(text: string, h: number, k: number, l: number, layers: number, vacuum: number): any;
 
+/**
+ * Every termination of a surface as JSON with structure documents.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a degenerate plane.
+ */
+export function slab_terminations(text: string, format_hint: string, options_json: string): string;
+
 /**
  * Cuts a slab and returns it as CIF text.
  *
@@ -751,6 +1176,24 @@ export function slab_info(text: string, h: number, k: number, l: number, layers:
  */
 export function slab_text(text: string, h: number, k: number, l: number, layers: number, vacuum: number): string;
 
+/**
+ * SQS generation as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for a structure without binary disorder.
+ */
+export function special_quasirandom(text: string, format_hint: string, options_json: string): string;
+
+/**
+ * Stacks a film on a substrate; returns structure JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for empty slabs or invalid options.
+ */
+export function stack_slabs(film: string, substrate: string, format_hint: string, options_json: string): string;
+
 /**
  * Standardizes a structure to the conventional cell.
  *
@@ -760,6 +1203,24 @@ export function slab_text(text: string, h: number, k: number, l: number, layers:
  */
 export function standardize_info(text: string, symprec: number): any;
 
+/**
+ * Standardizes a structure and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a failed search.
+ */
+export function standardize_text(text: string, symprec: number): string;
+
+/**
+ * Structure fingerprint as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or range.
+ */
+export function structure_fingerprint(text: string, format_hint: string, r_max: number, bin_width: number): string;
+
 /**
  * Summary of a structure JSON document.
  *
@@ -779,6 +1240,15 @@ export function structure_info(text: string): any;
  */
 export function subgroups_info(hall_number: number, epsilon: number): Array<any>;
 
+/**
+ * Symmetry-unique substitutions as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or species.
+ */
+export function substitutions(text: string, format_hint: string, species: string, min_image: number): string;
+
 /**
  * Builds a supercell and returns its summary object.
  *
@@ -811,6 +1281,15 @@ export function supercell_text(text: string, na: number, nb: number, nc: number)
  */
 export function to_p1_info(text: string): any;
 
+/**
+ * Expands a structure to P1 and returns it as CIF.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or an empty structure.
+ */
+export function to_p1_text(text: string): string;
+
 /**
  * Detects across the default tolerance ladder.
  *
@@ -839,11 +1318,38 @@ export function torsion(text: string, i: number, j: number, k: number, l: number
  */
 export function twist_info(n: number, m: number, theta: number, layers: number): any;
 
+/**
+ * Symmetry-unique Miller indices as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or a bad index bound.
+ */
+export function unique_miller_indices(text: string, format_hint: string, options_json: string): string;
+
+/**
+ * Symmetry-unique vacancies as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or distance.
+ */
+export function vacancies(text: string, format_hint: string, min_image: number): string;
+
 /**
  * Version of the workspace.
  */
 export function version(): string;
 
+/**
+ * Periodic Voronoi cells as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or cutoff.
+ */
+export function voronoi(text: string, format_hint: string, cutoff: number): string;
+
 /**
  * Archives run records (a JSON array) into an in-memory ZIP.
  *
@@ -862,6 +1368,15 @@ export function workspace_archive(records_json: string): Uint8Array;
  */
 export function workspace_read_archive(bytes: Uint8Array | number[]): Array<any>;
 
+/**
+ * Wulff construction as JSON.
+ *
+ * # Errors
+ *
+ * Returns a JavaScript `Error` for invalid text or surface energies.
+ */
+export function wulff(text: string, format_hint: string, options_json: string): string;
+
 /**
  * Returns Wyckoff assignments.
  *