xtalforge-wasm 1.0.0-rc.1 → 1.1.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/package.json +1 -1
- package/xtalforge_wasm.d.ts +236 -1
- package/xtalforge_wasm.js +1 -1
- package/xtalforge_wasm_bg.js +828 -2
- package/xtalforge_wasm_bg.wasm +0 -0
package/package.json
CHANGED
package/xtalforge_wasm.d.ts
CHANGED
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@@ -147,6 +147,15 @@ export function angle(text: string, i: number, j: number, k: number): number;
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*/
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export function asymmetrize_info(text: string, symprec: number): any;
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/**
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* Detects the symmetry and returns the asymmetric unit as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or a failed search.
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*/
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export function asymmetrize_text(text: string, symprec: number): string;
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/**
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* Perceives the bonds of a structure.
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*
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@@ -177,6 +186,15 @@ export function brillouin_zone(text: string): any;
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*/
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export function build_c20_info(): any;
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/**
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* Builds C20 and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` when the embedded data is invalid.
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*/
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export function build_c20_text(): string;
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/**
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* Builds C60 and returns its summary.
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*
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@@ -186,6 +204,15 @@ export function build_c20_info(): any;
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*/
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export function build_c60_info(): any;
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/**
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* Builds C60 and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` when the embedded data is invalid.
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*/
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export function build_c60_text(): string;
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/**
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* Builds a disordered carbon from a recipe.
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*
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@@ -196,6 +223,18 @@ export function build_c60_info(): any;
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*/
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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;
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/**
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* Builds a disordered carbon from a net recipe and returns it as CIF.
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*
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* The other recipe fields keep their defaults; `build_carbon_recipe_info`
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* exposes the full recipe and its statistics.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for an unknown net or invalid options.
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*/
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export function build_carbon_text(net: string, repeat: number, density: number, seed: number): string;
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/**
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* Builds a graphene sheet and returns its summary.
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*
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@@ -205,6 +244,15 @@ export function build_carbon_recipe_info(net: string, repeat_x: number, repeat_y
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*/
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export function build_graphene_info(nx: number, ny: number, layers: number, interlayer: number, vacuum: number): any;
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/**
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* Builds a graphene sheet and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid repeats or spacing.
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*/
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export function build_graphene_text(nx: number, ny: number, layers: number, interlayer: number, vacuum: number): string;
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/**
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* Builds a framework and returns its summary and warnings.
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*
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@@ -214,6 +262,15 @@ export function build_graphene_info(nx: number, ny: number, layers: number, inte
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*/
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export function build_mof_info(topology: string, node: string, linker: string): any;
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/**
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* Builds a MOF and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for an unknown topology or block.
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*/
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export function build_mof_text(topology: string, node: string, linker: string): string;
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/**
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* Builds a nanotube and returns its summary.
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*
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@@ -223,6 +280,60 @@ export function build_mof_info(topology: string, node: string, linker: string):
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*/
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export function build_nanotube_info(n: number, m: number, length: number, vacuum: number): any;
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/**
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* Builds a nanotube and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for a bad chiral vector or length.
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*/
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export function build_nanotube_text(n: number, m: number, length: number, vacuum: number): string;
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/**
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* Builds a polymer chain and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for an invalid SMILES or density.
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*/
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export function build_polymer_text(smiles: string, monomers: number, density: number): string;
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/**
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* Builds a honeycomb nanoribbon and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid dimensions.
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*/
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export function build_ribbon_text(width: number, length: number, vacuum: number): string;
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/**
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* Builds a Schwarz P carbon model and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid options.
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*/
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export function build_schwarzite_text(samples: number, cell: number, isovalue: number): string;
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/**
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* Builds two twisted graphene layers and returns them as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid repeats or angle.
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*/
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export function build_twist_text(n: number, m: number, theta: number, layers: number): string;
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/**
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* Builds a gyroid ZTC carbon model and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid options.
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*/
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export function build_ztc_text(samples: number, cell: number, isovalue: number): string;
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/**
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* Volume of a cell in cubic Angstrom.
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*
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@@ -242,6 +353,15 @@ export function cell_volume(a: number, b: number, c: number, alpha: number, beta
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*/
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export function change_setting_info(text: string, hall_number: number): any;
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/**
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* Changes the space-group setting and returns the result as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or a Hall number out of range.
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*/
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export function change_setting_text(text: string, hall_number: number): string;
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/**
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* Converts structure text to another format and returns the file contents.
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*
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@@ -298,7 +418,7 @@ export function distance(text: string, i: number, j: number): number;
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export function element_info(input: string): any;
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/**
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* Returns QEq or
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* Returns QEq, EQeq or EEQ2019 charges (`qeq`, `eqeq`, `eeq`).
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*
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* # Errors
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*
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@@ -333,6 +453,15 @@ export function ff_ir_info(text: string, fwhm: number): any;
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export function ff_optimize_info(text: string, minimizer: string, max_steps: number, force_tolerance: number, cell: boolean): any;
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/**
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* Relaxes a structure and returns the result as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or an unknown minimizer.
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*/
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export function ff_optimize_text(text: string, minimizer: string, max_steps: number, force_tolerance: number, cell: boolean): string;
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* Runs the preparation pipeline and returns its report.
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*
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*/
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export function hydrogens_info(text: string, distance: number): any;
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/**
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* Adds hydrogens at the missing valences and returns the result as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or a bad distance.
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*/
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export function hydrogens_text(text: string, distance: number): string;
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/**
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* Returns the Bravais type and band path of a structure.
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*
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*/
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export function lower_to_subgroup_info(text: string, subgroup: number, tolerance: number): any;
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/**
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* Lowers a structure to a subgroup and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or an unknown subgroup.
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*/
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export function lower_to_subgroup_text(text: string, subgroup_number: number, tolerance: number): string;
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* Detects the collinear magnetic space group (experimental).
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*
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*/
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export function powder_index_info(pattern_text: string, wavelength: number, max_index: number, tolerance: number): any;
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/**
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* Le Bail extraction with the default options.
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*
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* Returns `{ positions, intensities, intensity_esds, r_factor, rwp,
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* chi_squared }`, the same fields as `xtalforge --json powder lebail`.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid structure or pattern text.
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*/
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export function powder_lebail_info(text: string, pattern_text: string): any;
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/**
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* Fits a Pawley model: free intensities, cell, zero shift and width model.
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*
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export function powder_pawley_info(text: string, pattern_text: string, profile: string): any;
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/**
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* Pawley fit that can also refine the size (constant) and strain
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* (`tan theta`) width terms, like Python `powder_pawley(refine_size=...,
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* refine_strain=...)`.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or a failed fit.
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*/
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export function powder_pawley_width_info(text: string, pattern_text: string, profile: string, refine_size: boolean, refine_strain: boolean): any;
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* Refines a phase with the McCusker stages.
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export function primitive_info(text: string, symprec: number): any;
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/**
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* Builds the primitive cell and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or a failed search.
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*/
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export function primitive_text(text: string, symprec: number): string;
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/**
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* Reads `.xtalproj` bytes and returns the structure summary.
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*
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export function reduce_info(text: string, algorithm: string): any;
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/**
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* Reduces a structure and returns it as CIF.
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*
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* # Errors
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*
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* Returns a JavaScript `Error` for invalid text or an unknown algorithm.
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*/
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export function reduce_text(text: string, algorithm: string): string;
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/**
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* Builds a honeycomb nanoribbon with vacuum.
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@@ -698,6 +886,26 @@ export function rietx_inventory_info(): any;
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*/
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export function rings(text: string, max_size: number): Array<any>;
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/**
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* Builds the full scene geometry for a structure.
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*
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* The object has three arrays:
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*
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* - `atoms`: `element`, `position` (Cartesian Angstrom), `radius`, `color`
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* (0-255 RGB), `index` in the P1 cell and `hidden`.
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* - `bonds`: `i`, `j`, `start`, `end`, `radius`, `color` and `order`.
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* - `cell_edges`: pairs of Cartesian endpoints.
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*
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* `settings` repeats the sanitized style, atom scale, bond radius, cell and
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* axes flags and background colour used to build the frame.
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*
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* # Errors
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903
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*
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* Returns a JavaScript `Error` with a stable `code` property for invalid
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* structure text or an unknown draw style.
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*/
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907
|
+
export function scene_data(text: string, style: string, scale: number): any;
|
|
908
|
+
|
|
701
909
|
/**
|
|
702
910
|
* Summarizes a scene for the given draw style.
|
|
703
911
|
*
|
|
@@ -728,6 +936,15 @@ export function schwarzite_info(samples: number, cell: number, isovalue: number)
|
|
|
728
936
|
*/
|
|
729
937
|
export function set_space_group_info(text: string, symbol: string, mode: string): any;
|
|
730
938
|
|
|
939
|
+
/**
|
|
940
|
+
* Applies a space group and returns the result as CIF.
|
|
941
|
+
*
|
|
942
|
+
* # Errors
|
|
943
|
+
*
|
|
944
|
+
* Returns a JavaScript `Error` for invalid text, an unknown symbol or mode.
|
|
945
|
+
*/
|
|
946
|
+
export function set_space_group_text(text: string, symbol: string, mode: string): string;
|
|
947
|
+
|
|
731
948
|
/**
|
|
732
949
|
* Cuts a slab and returns its summary object.
|
|
733
950
|
*
|
|
@@ -760,6 +977,15 @@ export function slab_text(text: string, h: number, k: number, l: number, layers:
|
|
|
760
977
|
*/
|
|
761
978
|
export function standardize_info(text: string, symprec: number): any;
|
|
762
979
|
|
|
980
|
+
/**
|
|
981
|
+
* Standardizes a structure and returns it as CIF.
|
|
982
|
+
*
|
|
983
|
+
* # Errors
|
|
984
|
+
*
|
|
985
|
+
* Returns a JavaScript `Error` for invalid text or a failed search.
|
|
986
|
+
*/
|
|
987
|
+
export function standardize_text(text: string, symprec: number): string;
|
|
988
|
+
|
|
763
989
|
/**
|
|
764
990
|
* Summary of a structure JSON document.
|
|
765
991
|
*
|
|
@@ -811,6 +1037,15 @@ export function supercell_text(text: string, na: number, nb: number, nc: number)
|
|
|
811
1037
|
*/
|
|
812
1038
|
export function to_p1_info(text: string): any;
|
|
813
1039
|
|
|
1040
|
+
/**
|
|
1041
|
+
* Expands a structure to P1 and returns it as CIF.
|
|
1042
|
+
*
|
|
1043
|
+
* # Errors
|
|
1044
|
+
*
|
|
1045
|
+
* Returns a JavaScript `Error` for invalid text or an empty structure.
|
|
1046
|
+
*/
|
|
1047
|
+
export function to_p1_text(text: string): string;
|
|
1048
|
+
|
|
814
1049
|
/**
|
|
815
1050
|
* Detects across the default tolerance ladder.
|
|
816
1051
|
*
|
package/xtalforge_wasm.js
CHANGED
|
@@ -5,5 +5,5 @@ import { __wbg_set_wasm } from "./xtalforge_wasm_bg.js";
|
|
|
5
5
|
__wbg_set_wasm(wasm);
|
|
6
6
|
wasm.__wbindgen_start();
|
|
7
7
|
export {
|
|
8
|
-
AgentSession, WasmDocument, agent_capabilities, agent_run, agent_verbs, angle, asymmetrize_info, bonds, brillouin_zone, build_c20_info, build_c60_info, build_carbon_recipe_info, build_graphene_info, build_mof_info, build_nanotube_info, cell_volume, change_setting_info, convert_structure, detect_symmetry, diagnose_info, distance, element_info, ff_charges_info, ff_energy, ff_ir_info, ff_optimize_info, ff_prepare_info, ff_thermo_info, ff_types_info, ff_vibrations_info, groups, hydrogens_info, kpath_info, lattice_info, lattice_minimum_image, layer_group_info, limits_bounds, limits_check, lower_to_subgroup_info, magnetic_group_info, mesh_stl, mof_blocks_info, mof_topologies_info, neighbors, net_invariants_info, param_schema, pointgroup_info, polymer_info, porosity_info, powder_automatic_info, powder_cells_info, powder_index_info, powder_pawley_info, powder_refine_info, primitive_info, project_info, project_pack, pxrd_info, read_cif, read_structure, reduce_info, ribbon_info, rietx_inventory_info, rings, scene_summary, schwarzite_info, set_space_group_info, slab_info, slab_text, standardize_info, structure_info, subgroups_info, supercell_info, supercell_text, to_p1_info, tolerance_ladder_info, torsion, twist_info, version, workspace_archive, workspace_read_archive, wyckoff_info, zeo_parse_info, ztc_info
|
|
8
|
+
AgentSession, WasmDocument, agent_capabilities, agent_run, agent_verbs, angle, asymmetrize_info, asymmetrize_text, bonds, brillouin_zone, build_c20_info, build_c20_text, build_c60_info, build_c60_text, build_carbon_recipe_info, build_carbon_text, build_graphene_info, build_graphene_text, build_mof_info, build_mof_text, build_nanotube_info, build_nanotube_text, build_polymer_text, build_ribbon_text, build_schwarzite_text, build_twist_text, build_ztc_text, cell_volume, change_setting_info, change_setting_text, convert_structure, detect_symmetry, diagnose_info, distance, element_info, ff_charges_info, ff_energy, ff_ir_info, ff_optimize_info, ff_optimize_text, ff_prepare_info, ff_thermo_info, ff_types_info, ff_vibrations_info, groups, hydrogens_info, hydrogens_text, kpath_info, lattice_info, lattice_minimum_image, layer_group_info, limits_bounds, limits_check, lower_to_subgroup_info, lower_to_subgroup_text, magnetic_group_info, mesh_stl, mof_blocks_info, mof_topologies_info, neighbors, net_invariants_info, param_schema, pointgroup_info, polymer_info, porosity_info, powder_automatic_info, powder_cells_info, powder_index_info, powder_lebail_info, powder_pawley_info, powder_pawley_width_info, powder_refine_info, primitive_info, primitive_text, project_info, project_pack, pxrd_info, read_cif, read_structure, reduce_info, reduce_text, ribbon_info, rietx_inventory_info, rings, scene_data, scene_summary, schwarzite_info, set_space_group_info, set_space_group_text, slab_info, slab_text, standardize_info, standardize_text, structure_info, subgroups_info, supercell_info, supercell_text, to_p1_info, to_p1_text, tolerance_ladder_info, torsion, twist_info, version, workspace_archive, workspace_read_archive, wyckoff_info, zeo_parse_info, ztc_info
|
|
9
9
|
} from "./xtalforge_wasm_bg.js";
|
package/xtalforge_wasm_bg.js
CHANGED
|
@@ -397,6 +397,38 @@ export function asymmetrize_info(text, symprec) {
|
|
|
397
397
|
return takeFromExternrefTable0(ret[0]);
|
|
398
398
|
}
|
|
399
399
|
|
|
400
|
+
/**
|
|
401
|
+
* Detects the symmetry and returns the asymmetric unit as CIF.
|
|
402
|
+
*
|
|
403
|
+
* # Errors
|
|
404
|
+
*
|
|
405
|
+
* Returns a JavaScript `Error` for invalid text or a failed search.
|
|
406
|
+
* @param {string} text
|
|
407
|
+
* @param {number} symprec
|
|
408
|
+
* @returns {string}
|
|
409
|
+
*/
|
|
410
|
+
export function asymmetrize_text(text, symprec) {
|
|
411
|
+
let deferred4_0;
|
|
412
|
+
let deferred4_1;
|
|
413
|
+
try {
|
|
414
|
+
const val2 = +symprec;
|
|
415
|
+
const ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
416
|
+
const len0 = WASM_VECTOR_LEN;
|
|
417
|
+
const ret = wasm.asymmetrize_text(ptr0, len0, val2);
|
|
418
|
+
var ptr3 = ret[0];
|
|
419
|
+
var len3 = ret[1];
|
|
420
|
+
if (ret[3]) {
|
|
421
|
+
ptr3 = 0; len3 = 0;
|
|
422
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
423
|
+
}
|
|
424
|
+
deferred4_0 = ptr3;
|
|
425
|
+
deferred4_1 = len3;
|
|
426
|
+
return getStringFromWasm0(ptr3, len3);
|
|
427
|
+
} finally {
|
|
428
|
+
wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
|
|
429
|
+
}
|
|
430
|
+
}
|
|
431
|
+
|
|
400
432
|
/**
|
|
401
433
|
* Perceives the bonds of a structure.
|
|
402
434
|
*
|
|
@@ -454,6 +486,33 @@ export function build_c20_info() {
|
|
|
454
486
|
return takeFromExternrefTable0(ret[0]);
|
|
455
487
|
}
|
|
456
488
|
|
|
489
|
+
/**
|
|
490
|
+
* Builds C20 and returns it as CIF.
|
|
491
|
+
*
|
|
492
|
+
* # Errors
|
|
493
|
+
*
|
|
494
|
+
* Returns a JavaScript `Error` when the embedded data is invalid.
|
|
495
|
+
* @returns {string}
|
|
496
|
+
*/
|
|
497
|
+
export function build_c20_text() {
|
|
498
|
+
let deferred2_0;
|
|
499
|
+
let deferred2_1;
|
|
500
|
+
try {
|
|
501
|
+
const ret = wasm.build_c20_text();
|
|
502
|
+
var ptr1 = ret[0];
|
|
503
|
+
var len1 = ret[1];
|
|
504
|
+
if (ret[3]) {
|
|
505
|
+
ptr1 = 0; len1 = 0;
|
|
506
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
507
|
+
}
|
|
508
|
+
deferred2_0 = ptr1;
|
|
509
|
+
deferred2_1 = len1;
|
|
510
|
+
return getStringFromWasm0(ptr1, len1);
|
|
511
|
+
} finally {
|
|
512
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
513
|
+
}
|
|
514
|
+
}
|
|
515
|
+
|
|
457
516
|
/**
|
|
458
517
|
* Builds C60 and returns its summary.
|
|
459
518
|
*
|
|
@@ -470,6 +529,33 @@ export function build_c60_info() {
|
|
|
470
529
|
return takeFromExternrefTable0(ret[0]);
|
|
471
530
|
}
|
|
472
531
|
|
|
532
|
+
/**
|
|
533
|
+
* Builds C60 and returns it as CIF.
|
|
534
|
+
*
|
|
535
|
+
* # Errors
|
|
536
|
+
*
|
|
537
|
+
* Returns a JavaScript `Error` when the embedded data is invalid.
|
|
538
|
+
* @returns {string}
|
|
539
|
+
*/
|
|
540
|
+
export function build_c60_text() {
|
|
541
|
+
let deferred2_0;
|
|
542
|
+
let deferred2_1;
|
|
543
|
+
try {
|
|
544
|
+
const ret = wasm.build_c60_text();
|
|
545
|
+
var ptr1 = ret[0];
|
|
546
|
+
var len1 = ret[1];
|
|
547
|
+
if (ret[3]) {
|
|
548
|
+
ptr1 = 0; len1 = 0;
|
|
549
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
550
|
+
}
|
|
551
|
+
deferred2_0 = ptr1;
|
|
552
|
+
deferred2_1 = len1;
|
|
553
|
+
return getStringFromWasm0(ptr1, len1);
|
|
554
|
+
} finally {
|
|
555
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
556
|
+
}
|
|
557
|
+
}
|
|
558
|
+
|
|
473
559
|
/**
|
|
474
560
|
* Builds a disordered carbon from a recipe.
|
|
475
561
|
*
|
|
@@ -510,6 +596,45 @@ export function build_carbon_recipe_info(net, repeat_x, repeat_y, repeat_z, dens
|
|
|
510
596
|
return takeFromExternrefTable0(ret[0]);
|
|
511
597
|
}
|
|
512
598
|
|
|
599
|
+
/**
|
|
600
|
+
* Builds a disordered carbon from a net recipe and returns it as CIF.
|
|
601
|
+
*
|
|
602
|
+
* The other recipe fields keep their defaults; `build_carbon_recipe_info`
|
|
603
|
+
* exposes the full recipe and its statistics.
|
|
604
|
+
*
|
|
605
|
+
* # Errors
|
|
606
|
+
*
|
|
607
|
+
* Returns a JavaScript `Error` for an unknown net or invalid options.
|
|
608
|
+
* @param {string} net
|
|
609
|
+
* @param {number} repeat
|
|
610
|
+
* @param {number} density
|
|
611
|
+
* @param {number} seed
|
|
612
|
+
* @returns {string}
|
|
613
|
+
*/
|
|
614
|
+
export function build_carbon_text(net, repeat, density, seed) {
|
|
615
|
+
let deferred6_0;
|
|
616
|
+
let deferred6_1;
|
|
617
|
+
try {
|
|
618
|
+
const val2 = +repeat;
|
|
619
|
+
const val3 = +density;
|
|
620
|
+
const val4 = +seed;
|
|
621
|
+
const ptr0 = passStringToWasm0(net, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
622
|
+
const len0 = WASM_VECTOR_LEN;
|
|
623
|
+
const ret = wasm.build_carbon_text(ptr0, len0, val2, val3, val4);
|
|
624
|
+
var ptr5 = ret[0];
|
|
625
|
+
var len5 = ret[1];
|
|
626
|
+
if (ret[3]) {
|
|
627
|
+
ptr5 = 0; len5 = 0;
|
|
628
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
629
|
+
}
|
|
630
|
+
deferred6_0 = ptr5;
|
|
631
|
+
deferred6_1 = len5;
|
|
632
|
+
return getStringFromWasm0(ptr5, len5);
|
|
633
|
+
} finally {
|
|
634
|
+
wasm.__wbindgen_free(deferred6_0, deferred6_1, 1);
|
|
635
|
+
}
|
|
636
|
+
}
|
|
637
|
+
|
|
513
638
|
/**
|
|
514
639
|
* Builds a graphene sheet and returns its summary.
|
|
515
640
|
*
|
|
@@ -531,6 +656,38 @@ export function build_graphene_info(nx, ny, layers, interlayer, vacuum) {
|
|
|
531
656
|
return takeFromExternrefTable0(ret[0]);
|
|
532
657
|
}
|
|
533
658
|
|
|
659
|
+
/**
|
|
660
|
+
* Builds a graphene sheet and returns it as CIF.
|
|
661
|
+
*
|
|
662
|
+
* # Errors
|
|
663
|
+
*
|
|
664
|
+
* Returns a JavaScript `Error` for invalid repeats or spacing.
|
|
665
|
+
* @param {number} nx
|
|
666
|
+
* @param {number} ny
|
|
667
|
+
* @param {number} layers
|
|
668
|
+
* @param {number} interlayer
|
|
669
|
+
* @param {number} vacuum
|
|
670
|
+
* @returns {string}
|
|
671
|
+
*/
|
|
672
|
+
export function build_graphene_text(nx, ny, layers, interlayer, vacuum) {
|
|
673
|
+
let deferred2_0;
|
|
674
|
+
let deferred2_1;
|
|
675
|
+
try {
|
|
676
|
+
const ret = wasm.build_graphene_text(nx, ny, layers, interlayer, vacuum);
|
|
677
|
+
var ptr1 = ret[0];
|
|
678
|
+
var len1 = ret[1];
|
|
679
|
+
if (ret[3]) {
|
|
680
|
+
ptr1 = 0; len1 = 0;
|
|
681
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
682
|
+
}
|
|
683
|
+
deferred2_0 = ptr1;
|
|
684
|
+
deferred2_1 = len1;
|
|
685
|
+
return getStringFromWasm0(ptr1, len1);
|
|
686
|
+
} finally {
|
|
687
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
688
|
+
}
|
|
689
|
+
}
|
|
690
|
+
|
|
534
691
|
/**
|
|
535
692
|
* Builds a framework and returns its summary and warnings.
|
|
536
693
|
*
|
|
@@ -564,6 +721,50 @@ export function build_mof_info(topology, node, linker) {
|
|
|
564
721
|
return takeFromExternrefTable0(ret[0]);
|
|
565
722
|
}
|
|
566
723
|
|
|
724
|
+
/**
|
|
725
|
+
* Builds a MOF and returns it as CIF.
|
|
726
|
+
*
|
|
727
|
+
* # Errors
|
|
728
|
+
*
|
|
729
|
+
* Returns a JavaScript `Error` for an unknown topology or block.
|
|
730
|
+
* @param {string} topology
|
|
731
|
+
* @param {string} node
|
|
732
|
+
* @param {string} linker
|
|
733
|
+
* @returns {string}
|
|
734
|
+
*/
|
|
735
|
+
export function build_mof_text(topology, node, linker) {
|
|
736
|
+
let deferred5_0;
|
|
737
|
+
let deferred5_1;
|
|
738
|
+
try {
|
|
739
|
+
let ptr0, len0, ptr1, len1, ptr2, len2;
|
|
740
|
+
try {
|
|
741
|
+
ptr0 = passStringToWasm0(topology, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
742
|
+
len0 = WASM_VECTOR_LEN;
|
|
743
|
+
ptr1 = passStringToWasm0(node, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
744
|
+
len1 = WASM_VECTOR_LEN;
|
|
745
|
+
ptr2 = passStringToWasm0(linker, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
746
|
+
len2 = WASM_VECTOR_LEN;
|
|
747
|
+
} catch (e) {
|
|
748
|
+
if (ptr2) { wasm.__wbindgen_free(ptr2, len2 * 1, 1); }
|
|
749
|
+
if (ptr1) { wasm.__wbindgen_free(ptr1, len1 * 1, 1); }
|
|
750
|
+
if (ptr0) { wasm.__wbindgen_free(ptr0, len0 * 1, 1); }
|
|
751
|
+
throw e;
|
|
752
|
+
}
|
|
753
|
+
const ret = wasm.build_mof_text(ptr0, len0, ptr1, len1, ptr2, len2);
|
|
754
|
+
var ptr4 = ret[0];
|
|
755
|
+
var len4 = ret[1];
|
|
756
|
+
if (ret[3]) {
|
|
757
|
+
ptr4 = 0; len4 = 0;
|
|
758
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
759
|
+
}
|
|
760
|
+
deferred5_0 = ptr4;
|
|
761
|
+
deferred5_1 = len4;
|
|
762
|
+
return getStringFromWasm0(ptr4, len4);
|
|
763
|
+
} finally {
|
|
764
|
+
wasm.__wbindgen_free(deferred5_0, deferred5_1, 1);
|
|
765
|
+
}
|
|
766
|
+
}
|
|
767
|
+
|
|
567
768
|
/**
|
|
568
769
|
* Builds a nanotube and returns its summary.
|
|
569
770
|
*
|
|
@@ -584,6 +785,192 @@ export function build_nanotube_info(n, m, length, vacuum) {
|
|
|
584
785
|
return takeFromExternrefTable0(ret[0]);
|
|
585
786
|
}
|
|
586
787
|
|
|
788
|
+
/**
|
|
789
|
+
* Builds a nanotube and returns it as CIF.
|
|
790
|
+
*
|
|
791
|
+
* # Errors
|
|
792
|
+
*
|
|
793
|
+
* Returns a JavaScript `Error` for a bad chiral vector or length.
|
|
794
|
+
* @param {number} n
|
|
795
|
+
* @param {number} m
|
|
796
|
+
* @param {number} length
|
|
797
|
+
* @param {number} vacuum
|
|
798
|
+
* @returns {string}
|
|
799
|
+
*/
|
|
800
|
+
export function build_nanotube_text(n, m, length, vacuum) {
|
|
801
|
+
let deferred2_0;
|
|
802
|
+
let deferred2_1;
|
|
803
|
+
try {
|
|
804
|
+
const ret = wasm.build_nanotube_text(n, m, length, vacuum);
|
|
805
|
+
var ptr1 = ret[0];
|
|
806
|
+
var len1 = ret[1];
|
|
807
|
+
if (ret[3]) {
|
|
808
|
+
ptr1 = 0; len1 = 0;
|
|
809
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
810
|
+
}
|
|
811
|
+
deferred2_0 = ptr1;
|
|
812
|
+
deferred2_1 = len1;
|
|
813
|
+
return getStringFromWasm0(ptr1, len1);
|
|
814
|
+
} finally {
|
|
815
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
816
|
+
}
|
|
817
|
+
}
|
|
818
|
+
|
|
819
|
+
/**
|
|
820
|
+
* Builds a polymer chain and returns it as CIF.
|
|
821
|
+
*
|
|
822
|
+
* # Errors
|
|
823
|
+
*
|
|
824
|
+
* Returns a JavaScript `Error` for an invalid SMILES or density.
|
|
825
|
+
* @param {string} smiles
|
|
826
|
+
* @param {number} monomers
|
|
827
|
+
* @param {number} density
|
|
828
|
+
* @returns {string}
|
|
829
|
+
*/
|
|
830
|
+
export function build_polymer_text(smiles, monomers, density) {
|
|
831
|
+
let deferred5_0;
|
|
832
|
+
let deferred5_1;
|
|
833
|
+
try {
|
|
834
|
+
const val2 = +monomers;
|
|
835
|
+
const val3 = +density;
|
|
836
|
+
const ptr0 = passStringToWasm0(smiles, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
837
|
+
const len0 = WASM_VECTOR_LEN;
|
|
838
|
+
const ret = wasm.build_polymer_text(ptr0, len0, val2, val3);
|
|
839
|
+
var ptr4 = ret[0];
|
|
840
|
+
var len4 = ret[1];
|
|
841
|
+
if (ret[3]) {
|
|
842
|
+
ptr4 = 0; len4 = 0;
|
|
843
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
844
|
+
}
|
|
845
|
+
deferred5_0 = ptr4;
|
|
846
|
+
deferred5_1 = len4;
|
|
847
|
+
return getStringFromWasm0(ptr4, len4);
|
|
848
|
+
} finally {
|
|
849
|
+
wasm.__wbindgen_free(deferred5_0, deferred5_1, 1);
|
|
850
|
+
}
|
|
851
|
+
}
|
|
852
|
+
|
|
853
|
+
/**
|
|
854
|
+
* Builds a honeycomb nanoribbon and returns it as CIF.
|
|
855
|
+
*
|
|
856
|
+
* # Errors
|
|
857
|
+
*
|
|
858
|
+
* Returns a JavaScript `Error` for invalid dimensions.
|
|
859
|
+
* @param {number} width
|
|
860
|
+
* @param {number} length
|
|
861
|
+
* @param {number} vacuum
|
|
862
|
+
* @returns {string}
|
|
863
|
+
*/
|
|
864
|
+
export function build_ribbon_text(width, length, vacuum) {
|
|
865
|
+
let deferred2_0;
|
|
866
|
+
let deferred2_1;
|
|
867
|
+
try {
|
|
868
|
+
const ret = wasm.build_ribbon_text(width, length, vacuum);
|
|
869
|
+
var ptr1 = ret[0];
|
|
870
|
+
var len1 = ret[1];
|
|
871
|
+
if (ret[3]) {
|
|
872
|
+
ptr1 = 0; len1 = 0;
|
|
873
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
874
|
+
}
|
|
875
|
+
deferred2_0 = ptr1;
|
|
876
|
+
deferred2_1 = len1;
|
|
877
|
+
return getStringFromWasm0(ptr1, len1);
|
|
878
|
+
} finally {
|
|
879
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
880
|
+
}
|
|
881
|
+
}
|
|
882
|
+
|
|
883
|
+
/**
|
|
884
|
+
* Builds a Schwarz P carbon model and returns it as CIF.
|
|
885
|
+
*
|
|
886
|
+
* # Errors
|
|
887
|
+
*
|
|
888
|
+
* Returns a JavaScript `Error` for invalid options.
|
|
889
|
+
* @param {number} samples
|
|
890
|
+
* @param {number} cell
|
|
891
|
+
* @param {number} isovalue
|
|
892
|
+
* @returns {string}
|
|
893
|
+
*/
|
|
894
|
+
export function build_schwarzite_text(samples, cell, isovalue) {
|
|
895
|
+
let deferred2_0;
|
|
896
|
+
let deferred2_1;
|
|
897
|
+
try {
|
|
898
|
+
const ret = wasm.build_schwarzite_text(samples, cell, isovalue);
|
|
899
|
+
var ptr1 = ret[0];
|
|
900
|
+
var len1 = ret[1];
|
|
901
|
+
if (ret[3]) {
|
|
902
|
+
ptr1 = 0; len1 = 0;
|
|
903
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
904
|
+
}
|
|
905
|
+
deferred2_0 = ptr1;
|
|
906
|
+
deferred2_1 = len1;
|
|
907
|
+
return getStringFromWasm0(ptr1, len1);
|
|
908
|
+
} finally {
|
|
909
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
910
|
+
}
|
|
911
|
+
}
|
|
912
|
+
|
|
913
|
+
/**
|
|
914
|
+
* Builds two twisted graphene layers and returns them as CIF.
|
|
915
|
+
*
|
|
916
|
+
* # Errors
|
|
917
|
+
*
|
|
918
|
+
* Returns a JavaScript `Error` for invalid repeats or angle.
|
|
919
|
+
* @param {number} n
|
|
920
|
+
* @param {number} m
|
|
921
|
+
* @param {number} theta
|
|
922
|
+
* @param {number} layers
|
|
923
|
+
* @returns {string}
|
|
924
|
+
*/
|
|
925
|
+
export function build_twist_text(n, m, theta, layers) {
|
|
926
|
+
let deferred2_0;
|
|
927
|
+
let deferred2_1;
|
|
928
|
+
try {
|
|
929
|
+
const ret = wasm.build_twist_text(n, m, theta, layers);
|
|
930
|
+
var ptr1 = ret[0];
|
|
931
|
+
var len1 = ret[1];
|
|
932
|
+
if (ret[3]) {
|
|
933
|
+
ptr1 = 0; len1 = 0;
|
|
934
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
935
|
+
}
|
|
936
|
+
deferred2_0 = ptr1;
|
|
937
|
+
deferred2_1 = len1;
|
|
938
|
+
return getStringFromWasm0(ptr1, len1);
|
|
939
|
+
} finally {
|
|
940
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
941
|
+
}
|
|
942
|
+
}
|
|
943
|
+
|
|
944
|
+
/**
|
|
945
|
+
* Builds a gyroid ZTC carbon model and returns it as CIF.
|
|
946
|
+
*
|
|
947
|
+
* # Errors
|
|
948
|
+
*
|
|
949
|
+
* Returns a JavaScript `Error` for invalid options.
|
|
950
|
+
* @param {number} samples
|
|
951
|
+
* @param {number} cell
|
|
952
|
+
* @param {number} isovalue
|
|
953
|
+
* @returns {string}
|
|
954
|
+
*/
|
|
955
|
+
export function build_ztc_text(samples, cell, isovalue) {
|
|
956
|
+
let deferred2_0;
|
|
957
|
+
let deferred2_1;
|
|
958
|
+
try {
|
|
959
|
+
const ret = wasm.build_ztc_text(samples, cell, isovalue);
|
|
960
|
+
var ptr1 = ret[0];
|
|
961
|
+
var len1 = ret[1];
|
|
962
|
+
if (ret[3]) {
|
|
963
|
+
ptr1 = 0; len1 = 0;
|
|
964
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
965
|
+
}
|
|
966
|
+
deferred2_0 = ptr1;
|
|
967
|
+
deferred2_1 = len1;
|
|
968
|
+
return getStringFromWasm0(ptr1, len1);
|
|
969
|
+
} finally {
|
|
970
|
+
wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
|
|
971
|
+
}
|
|
972
|
+
}
|
|
973
|
+
|
|
587
974
|
/**
|
|
588
975
|
* Volume of a cell in cubic Angstrom.
|
|
589
976
|
*
|
|
@@ -628,6 +1015,38 @@ export function change_setting_info(text, hall_number) {
|
|
|
628
1015
|
return takeFromExternrefTable0(ret[0]);
|
|
629
1016
|
}
|
|
630
1017
|
|
|
1018
|
+
/**
|
|
1019
|
+
* Changes the space-group setting and returns the result as CIF.
|
|
1020
|
+
*
|
|
1021
|
+
* # Errors
|
|
1022
|
+
*
|
|
1023
|
+
* Returns a JavaScript `Error` for invalid text or a Hall number out of range.
|
|
1024
|
+
* @param {string} text
|
|
1025
|
+
* @param {number} hall_number
|
|
1026
|
+
* @returns {string}
|
|
1027
|
+
*/
|
|
1028
|
+
export function change_setting_text(text, hall_number) {
|
|
1029
|
+
let deferred4_0;
|
|
1030
|
+
let deferred4_1;
|
|
1031
|
+
try {
|
|
1032
|
+
const val2 = +hall_number;
|
|
1033
|
+
const ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
1034
|
+
const len0 = WASM_VECTOR_LEN;
|
|
1035
|
+
const ret = wasm.change_setting_text(ptr0, len0, val2);
|
|
1036
|
+
var ptr3 = ret[0];
|
|
1037
|
+
var len3 = ret[1];
|
|
1038
|
+
if (ret[3]) {
|
|
1039
|
+
ptr3 = 0; len3 = 0;
|
|
1040
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
1041
|
+
}
|
|
1042
|
+
deferred4_0 = ptr3;
|
|
1043
|
+
deferred4_1 = len3;
|
|
1044
|
+
return getStringFromWasm0(ptr3, len3);
|
|
1045
|
+
} finally {
|
|
1046
|
+
wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
|
|
1047
|
+
}
|
|
1048
|
+
}
|
|
1049
|
+
|
|
631
1050
|
/**
|
|
632
1051
|
* Converts structure text to another format and returns the file contents.
|
|
633
1052
|
*
|
|
@@ -775,7 +1194,7 @@ export function element_info(input) {
|
|
|
775
1194
|
}
|
|
776
1195
|
|
|
777
1196
|
/**
|
|
778
|
-
* Returns QEq or
|
|
1197
|
+
* Returns QEq, EQeq or EEQ2019 charges (`qeq`, `eqeq`, `eeq`).
|
|
779
1198
|
*
|
|
780
1199
|
* # Errors
|
|
781
1200
|
*
|
|
@@ -880,6 +1299,52 @@ export function ff_optimize_info(text, minimizer, max_steps, force_tolerance, ce
|
|
|
880
1299
|
return takeFromExternrefTable0(ret[0]);
|
|
881
1300
|
}
|
|
882
1301
|
|
|
1302
|
+
/**
|
|
1303
|
+
* Relaxes a structure and returns the result as CIF.
|
|
1304
|
+
*
|
|
1305
|
+
* # Errors
|
|
1306
|
+
*
|
|
1307
|
+
* Returns a JavaScript `Error` for invalid text or an unknown minimizer.
|
|
1308
|
+
* @param {string} text
|
|
1309
|
+
* @param {string} minimizer
|
|
1310
|
+
* @param {number} max_steps
|
|
1311
|
+
* @param {number} force_tolerance
|
|
1312
|
+
* @param {boolean} cell
|
|
1313
|
+
* @returns {string}
|
|
1314
|
+
*/
|
|
1315
|
+
export function ff_optimize_text(text, minimizer, max_steps, force_tolerance, cell) {
|
|
1316
|
+
let deferred7_0;
|
|
1317
|
+
let deferred7_1;
|
|
1318
|
+
try {
|
|
1319
|
+
const val3 = +max_steps;
|
|
1320
|
+
const val4 = +force_tolerance;
|
|
1321
|
+
const val5 = +cell;
|
|
1322
|
+
let ptr0, len0, ptr1, len1;
|
|
1323
|
+
try {
|
|
1324
|
+
ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
1325
|
+
len0 = WASM_VECTOR_LEN;
|
|
1326
|
+
ptr1 = passStringToWasm0(minimizer, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
1327
|
+
len1 = WASM_VECTOR_LEN;
|
|
1328
|
+
} catch (e) {
|
|
1329
|
+
if (ptr1) { wasm.__wbindgen_free(ptr1, len1 * 1, 1); }
|
|
1330
|
+
if (ptr0) { wasm.__wbindgen_free(ptr0, len0 * 1, 1); }
|
|
1331
|
+
throw e;
|
|
1332
|
+
}
|
|
1333
|
+
const ret = wasm.ff_optimize_text(ptr0, len0, ptr1, len1, val3, val4, val5);
|
|
1334
|
+
var ptr6 = ret[0];
|
|
1335
|
+
var len6 = ret[1];
|
|
1336
|
+
if (ret[3]) {
|
|
1337
|
+
ptr6 = 0; len6 = 0;
|
|
1338
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
1339
|
+
}
|
|
1340
|
+
deferred7_0 = ptr6;
|
|
1341
|
+
deferred7_1 = len6;
|
|
1342
|
+
return getStringFromWasm0(ptr6, len6);
|
|
1343
|
+
} finally {
|
|
1344
|
+
wasm.__wbindgen_free(deferred7_0, deferred7_1, 1);
|
|
1345
|
+
}
|
|
1346
|
+
}
|
|
1347
|
+
|
|
883
1348
|
/**
|
|
884
1349
|
* Runs the preparation pipeline and returns its report.
|
|
885
1350
|
*
|
|
@@ -1016,7 +1481,39 @@ export function hydrogens_info(text, distance) {
|
|
|
1016
1481
|
if (ret[2]) {
|
|
1017
1482
|
throw takeFromExternrefTable0(ret[1]);
|
|
1018
1483
|
}
|
|
1019
|
-
return takeFromExternrefTable0(ret[0]);
|
|
1484
|
+
return takeFromExternrefTable0(ret[0]);
|
|
1485
|
+
}
|
|
1486
|
+
|
|
1487
|
+
/**
|
|
1488
|
+
* Adds hydrogens at the missing valences and returns the result as CIF.
|
|
1489
|
+
*
|
|
1490
|
+
* # Errors
|
|
1491
|
+
*
|
|
1492
|
+
* Returns a JavaScript `Error` for invalid text or a bad distance.
|
|
1493
|
+
* @param {string} text
|
|
1494
|
+
* @param {number} distance
|
|
1495
|
+
* @returns {string}
|
|
1496
|
+
*/
|
|
1497
|
+
export function hydrogens_text(text, distance) {
|
|
1498
|
+
let deferred4_0;
|
|
1499
|
+
let deferred4_1;
|
|
1500
|
+
try {
|
|
1501
|
+
const val2 = +distance;
|
|
1502
|
+
const ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
1503
|
+
const len0 = WASM_VECTOR_LEN;
|
|
1504
|
+
const ret = wasm.hydrogens_text(ptr0, len0, val2);
|
|
1505
|
+
var ptr3 = ret[0];
|
|
1506
|
+
var len3 = ret[1];
|
|
1507
|
+
if (ret[3]) {
|
|
1508
|
+
ptr3 = 0; len3 = 0;
|
|
1509
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
1510
|
+
}
|
|
1511
|
+
deferred4_0 = ptr3;
|
|
1512
|
+
deferred4_1 = len3;
|
|
1513
|
+
return getStringFromWasm0(ptr3, len3);
|
|
1514
|
+
} finally {
|
|
1515
|
+
wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
|
|
1516
|
+
}
|
|
1020
1517
|
}
|
|
1021
1518
|
|
|
1022
1519
|
/**
|
|
@@ -1198,6 +1695,40 @@ export function lower_to_subgroup_info(text, subgroup, tolerance) {
|
|
|
1198
1695
|
return takeFromExternrefTable0(ret[0]);
|
|
1199
1696
|
}
|
|
1200
1697
|
|
|
1698
|
+
/**
|
|
1699
|
+
* Lowers a structure to a subgroup and returns it as CIF.
|
|
1700
|
+
*
|
|
1701
|
+
* # Errors
|
|
1702
|
+
*
|
|
1703
|
+
* Returns a JavaScript `Error` for invalid text or an unknown subgroup.
|
|
1704
|
+
* @param {string} text
|
|
1705
|
+
* @param {number} subgroup_number
|
|
1706
|
+
* @param {number} tolerance
|
|
1707
|
+
* @returns {string}
|
|
1708
|
+
*/
|
|
1709
|
+
export function lower_to_subgroup_text(text, subgroup_number, tolerance) {
|
|
1710
|
+
let deferred5_0;
|
|
1711
|
+
let deferred5_1;
|
|
1712
|
+
try {
|
|
1713
|
+
const val2 = +subgroup_number;
|
|
1714
|
+
const val3 = +tolerance;
|
|
1715
|
+
const ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
1716
|
+
const len0 = WASM_VECTOR_LEN;
|
|
1717
|
+
const ret = wasm.lower_to_subgroup_text(ptr0, len0, val2, val3);
|
|
1718
|
+
var ptr4 = ret[0];
|
|
1719
|
+
var len4 = ret[1];
|
|
1720
|
+
if (ret[3]) {
|
|
1721
|
+
ptr4 = 0; len4 = 0;
|
|
1722
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
1723
|
+
}
|
|
1724
|
+
deferred5_0 = ptr4;
|
|
1725
|
+
deferred5_1 = len4;
|
|
1726
|
+
return getStringFromWasm0(ptr4, len4);
|
|
1727
|
+
} finally {
|
|
1728
|
+
wasm.__wbindgen_free(deferred5_0, deferred5_1, 1);
|
|
1729
|
+
}
|
|
1730
|
+
}
|
|
1731
|
+
|
|
1201
1732
|
/**
|
|
1202
1733
|
* Detects the collinear magnetic space group (experimental).
|
|
1203
1734
|
*
|
|
@@ -1498,6 +2029,38 @@ export function powder_index_info(pattern_text, wavelength, max_index, tolerance
|
|
|
1498
2029
|
return takeFromExternrefTable0(ret[0]);
|
|
1499
2030
|
}
|
|
1500
2031
|
|
|
2032
|
+
/**
|
|
2033
|
+
* Le Bail extraction with the default options.
|
|
2034
|
+
*
|
|
2035
|
+
* Returns `{ positions, intensities, intensity_esds, r_factor, rwp,
|
|
2036
|
+
* chi_squared }`, the same fields as `xtalforge --json powder lebail`.
|
|
2037
|
+
*
|
|
2038
|
+
* # Errors
|
|
2039
|
+
*
|
|
2040
|
+
* Returns a JavaScript `Error` for invalid structure or pattern text.
|
|
2041
|
+
* @param {string} text
|
|
2042
|
+
* @param {string} pattern_text
|
|
2043
|
+
* @returns {any}
|
|
2044
|
+
*/
|
|
2045
|
+
export function powder_lebail_info(text, pattern_text) {
|
|
2046
|
+
let ptr0, len0, ptr1, len1;
|
|
2047
|
+
try {
|
|
2048
|
+
ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2049
|
+
len0 = WASM_VECTOR_LEN;
|
|
2050
|
+
ptr1 = passStringToWasm0(pattern_text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2051
|
+
len1 = WASM_VECTOR_LEN;
|
|
2052
|
+
} catch (e) {
|
|
2053
|
+
if (ptr1) { wasm.__wbindgen_free(ptr1, len1 * 1, 1); }
|
|
2054
|
+
if (ptr0) { wasm.__wbindgen_free(ptr0, len0 * 1, 1); }
|
|
2055
|
+
throw e;
|
|
2056
|
+
}
|
|
2057
|
+
const ret = wasm.powder_lebail_info(ptr0, len0, ptr1, len1);
|
|
2058
|
+
if (ret[2]) {
|
|
2059
|
+
throw takeFromExternrefTable0(ret[1]);
|
|
2060
|
+
}
|
|
2061
|
+
return takeFromExternrefTable0(ret[0]);
|
|
2062
|
+
}
|
|
2063
|
+
|
|
1501
2064
|
/**
|
|
1502
2065
|
* Fits a Pawley model: free intensities, cell, zero shift and width model.
|
|
1503
2066
|
*
|
|
@@ -1531,6 +2094,45 @@ export function powder_pawley_info(text, pattern_text, profile) {
|
|
|
1531
2094
|
return takeFromExternrefTable0(ret[0]);
|
|
1532
2095
|
}
|
|
1533
2096
|
|
|
2097
|
+
/**
|
|
2098
|
+
* Pawley fit that can also refine the size (constant) and strain
|
|
2099
|
+
* (`tan theta`) width terms, like Python `powder_pawley(refine_size=...,
|
|
2100
|
+
* refine_strain=...)`.
|
|
2101
|
+
*
|
|
2102
|
+
* # Errors
|
|
2103
|
+
*
|
|
2104
|
+
* Returns a JavaScript `Error` for invalid text or a failed fit.
|
|
2105
|
+
* @param {string} text
|
|
2106
|
+
* @param {string} pattern_text
|
|
2107
|
+
* @param {string} profile
|
|
2108
|
+
* @param {boolean} refine_size
|
|
2109
|
+
* @param {boolean} refine_strain
|
|
2110
|
+
* @returns {any}
|
|
2111
|
+
*/
|
|
2112
|
+
export function powder_pawley_width_info(text, pattern_text, profile, refine_size, refine_strain) {
|
|
2113
|
+
const val4 = +refine_size;
|
|
2114
|
+
const val5 = +refine_strain;
|
|
2115
|
+
let ptr0, len0, ptr1, len1, ptr2, len2;
|
|
2116
|
+
try {
|
|
2117
|
+
ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2118
|
+
len0 = WASM_VECTOR_LEN;
|
|
2119
|
+
ptr1 = passStringToWasm0(pattern_text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2120
|
+
len1 = WASM_VECTOR_LEN;
|
|
2121
|
+
ptr2 = passStringToWasm0(profile, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2122
|
+
len2 = WASM_VECTOR_LEN;
|
|
2123
|
+
} catch (e) {
|
|
2124
|
+
if (ptr2) { wasm.__wbindgen_free(ptr2, len2 * 1, 1); }
|
|
2125
|
+
if (ptr1) { wasm.__wbindgen_free(ptr1, len1 * 1, 1); }
|
|
2126
|
+
if (ptr0) { wasm.__wbindgen_free(ptr0, len0 * 1, 1); }
|
|
2127
|
+
throw e;
|
|
2128
|
+
}
|
|
2129
|
+
const ret = wasm.powder_pawley_width_info(ptr0, len0, ptr1, len1, ptr2, len2, val4, val5);
|
|
2130
|
+
if (ret[2]) {
|
|
2131
|
+
throw takeFromExternrefTable0(ret[1]);
|
|
2132
|
+
}
|
|
2133
|
+
return takeFromExternrefTable0(ret[0]);
|
|
2134
|
+
}
|
|
2135
|
+
|
|
1534
2136
|
/**
|
|
1535
2137
|
* Refines a phase with the McCusker stages.
|
|
1536
2138
|
*
|
|
@@ -1600,6 +2202,38 @@ export function primitive_info(text, symprec) {
|
|
|
1600
2202
|
return takeFromExternrefTable0(ret[0]);
|
|
1601
2203
|
}
|
|
1602
2204
|
|
|
2205
|
+
/**
|
|
2206
|
+
* Builds the primitive cell and returns it as CIF.
|
|
2207
|
+
*
|
|
2208
|
+
* # Errors
|
|
2209
|
+
*
|
|
2210
|
+
* Returns a JavaScript `Error` for invalid text or a failed search.
|
|
2211
|
+
* @param {string} text
|
|
2212
|
+
* @param {number} symprec
|
|
2213
|
+
* @returns {string}
|
|
2214
|
+
*/
|
|
2215
|
+
export function primitive_text(text, symprec) {
|
|
2216
|
+
let deferred4_0;
|
|
2217
|
+
let deferred4_1;
|
|
2218
|
+
try {
|
|
2219
|
+
const val2 = +symprec;
|
|
2220
|
+
const ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2221
|
+
const len0 = WASM_VECTOR_LEN;
|
|
2222
|
+
const ret = wasm.primitive_text(ptr0, len0, val2);
|
|
2223
|
+
var ptr3 = ret[0];
|
|
2224
|
+
var len3 = ret[1];
|
|
2225
|
+
if (ret[3]) {
|
|
2226
|
+
ptr3 = 0; len3 = 0;
|
|
2227
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
2228
|
+
}
|
|
2229
|
+
deferred4_0 = ptr3;
|
|
2230
|
+
deferred4_1 = len3;
|
|
2231
|
+
return getStringFromWasm0(ptr3, len3);
|
|
2232
|
+
} finally {
|
|
2233
|
+
wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
|
|
2234
|
+
}
|
|
2235
|
+
}
|
|
2236
|
+
|
|
1603
2237
|
/**
|
|
1604
2238
|
* Reads `.xtalproj` bytes and returns the structure summary.
|
|
1605
2239
|
*
|
|
@@ -1760,6 +2394,46 @@ export function reduce_info(text, algorithm) {
|
|
|
1760
2394
|
return takeFromExternrefTable0(ret[0]);
|
|
1761
2395
|
}
|
|
1762
2396
|
|
|
2397
|
+
/**
|
|
2398
|
+
* Reduces a structure and returns it as CIF.
|
|
2399
|
+
*
|
|
2400
|
+
* # Errors
|
|
2401
|
+
*
|
|
2402
|
+
* Returns a JavaScript `Error` for invalid text or an unknown algorithm.
|
|
2403
|
+
* @param {string} text
|
|
2404
|
+
* @param {string} algorithm
|
|
2405
|
+
* @returns {string}
|
|
2406
|
+
*/
|
|
2407
|
+
export function reduce_text(text, algorithm) {
|
|
2408
|
+
let deferred4_0;
|
|
2409
|
+
let deferred4_1;
|
|
2410
|
+
try {
|
|
2411
|
+
let ptr0, len0, ptr1, len1;
|
|
2412
|
+
try {
|
|
2413
|
+
ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2414
|
+
len0 = WASM_VECTOR_LEN;
|
|
2415
|
+
ptr1 = passStringToWasm0(algorithm, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2416
|
+
len1 = WASM_VECTOR_LEN;
|
|
2417
|
+
} catch (e) {
|
|
2418
|
+
if (ptr1) { wasm.__wbindgen_free(ptr1, len1 * 1, 1); }
|
|
2419
|
+
if (ptr0) { wasm.__wbindgen_free(ptr0, len0 * 1, 1); }
|
|
2420
|
+
throw e;
|
|
2421
|
+
}
|
|
2422
|
+
const ret = wasm.reduce_text(ptr0, len0, ptr1, len1);
|
|
2423
|
+
var ptr3 = ret[0];
|
|
2424
|
+
var len3 = ret[1];
|
|
2425
|
+
if (ret[3]) {
|
|
2426
|
+
ptr3 = 0; len3 = 0;
|
|
2427
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
2428
|
+
}
|
|
2429
|
+
deferred4_0 = ptr3;
|
|
2430
|
+
deferred4_1 = len3;
|
|
2431
|
+
return getStringFromWasm0(ptr3, len3);
|
|
2432
|
+
} finally {
|
|
2433
|
+
wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
|
|
2434
|
+
}
|
|
2435
|
+
}
|
|
2436
|
+
|
|
1763
2437
|
/**
|
|
1764
2438
|
* Builds a honeycomb nanoribbon with vacuum.
|
|
1765
2439
|
*
|
|
@@ -1814,6 +2488,48 @@ export function rings(text, max_size) {
|
|
|
1814
2488
|
return takeFromExternrefTable0(ret[0]);
|
|
1815
2489
|
}
|
|
1816
2490
|
|
|
2491
|
+
/**
|
|
2492
|
+
* Builds the full scene geometry for a structure.
|
|
2493
|
+
*
|
|
2494
|
+
* The object has three arrays:
|
|
2495
|
+
*
|
|
2496
|
+
* - `atoms`: `element`, `position` (Cartesian Angstrom), `radius`, `color`
|
|
2497
|
+
* (0-255 RGB), `index` in the P1 cell and `hidden`.
|
|
2498
|
+
* - `bonds`: `i`, `j`, `start`, `end`, `radius`, `color` and `order`.
|
|
2499
|
+
* - `cell_edges`: pairs of Cartesian endpoints.
|
|
2500
|
+
*
|
|
2501
|
+
* `settings` repeats the sanitized style, atom scale, bond radius, cell and
|
|
2502
|
+
* axes flags and background colour used to build the frame.
|
|
2503
|
+
*
|
|
2504
|
+
* # Errors
|
|
2505
|
+
*
|
|
2506
|
+
* Returns a JavaScript `Error` with a stable `code` property for invalid
|
|
2507
|
+
* structure text or an unknown draw style.
|
|
2508
|
+
* @param {string} text
|
|
2509
|
+
* @param {string} style
|
|
2510
|
+
* @param {number} scale
|
|
2511
|
+
* @returns {any}
|
|
2512
|
+
*/
|
|
2513
|
+
export function scene_data(text, style, scale) {
|
|
2514
|
+
const val3 = +scale;
|
|
2515
|
+
let ptr0, len0, ptr1, len1;
|
|
2516
|
+
try {
|
|
2517
|
+
ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2518
|
+
len0 = WASM_VECTOR_LEN;
|
|
2519
|
+
ptr1 = passStringToWasm0(style, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2520
|
+
len1 = WASM_VECTOR_LEN;
|
|
2521
|
+
} catch (e) {
|
|
2522
|
+
if (ptr1) { wasm.__wbindgen_free(ptr1, len1 * 1, 1); }
|
|
2523
|
+
if (ptr0) { wasm.__wbindgen_free(ptr0, len0 * 1, 1); }
|
|
2524
|
+
throw e;
|
|
2525
|
+
}
|
|
2526
|
+
const ret = wasm.scene_data(ptr0, len0, ptr1, len1, val3);
|
|
2527
|
+
if (ret[2]) {
|
|
2528
|
+
throw takeFromExternrefTable0(ret[1]);
|
|
2529
|
+
}
|
|
2530
|
+
return takeFromExternrefTable0(ret[0]);
|
|
2531
|
+
}
|
|
2532
|
+
|
|
1817
2533
|
/**
|
|
1818
2534
|
* Summarizes a scene for the given draw style.
|
|
1819
2535
|
*
|
|
@@ -1900,6 +2616,50 @@ export function set_space_group_info(text, symbol, mode) {
|
|
|
1900
2616
|
return takeFromExternrefTable0(ret[0]);
|
|
1901
2617
|
}
|
|
1902
2618
|
|
|
2619
|
+
/**
|
|
2620
|
+
* Applies a space group and returns the result as CIF.
|
|
2621
|
+
*
|
|
2622
|
+
* # Errors
|
|
2623
|
+
*
|
|
2624
|
+
* Returns a JavaScript `Error` for invalid text, an unknown symbol or mode.
|
|
2625
|
+
* @param {string} text
|
|
2626
|
+
* @param {string} symbol
|
|
2627
|
+
* @param {string} mode
|
|
2628
|
+
* @returns {string}
|
|
2629
|
+
*/
|
|
2630
|
+
export function set_space_group_text(text, symbol, mode) {
|
|
2631
|
+
let deferred5_0;
|
|
2632
|
+
let deferred5_1;
|
|
2633
|
+
try {
|
|
2634
|
+
let ptr0, len0, ptr1, len1, ptr2, len2;
|
|
2635
|
+
try {
|
|
2636
|
+
ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2637
|
+
len0 = WASM_VECTOR_LEN;
|
|
2638
|
+
ptr1 = passStringToWasm0(symbol, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2639
|
+
len1 = WASM_VECTOR_LEN;
|
|
2640
|
+
ptr2 = passStringToWasm0(mode, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2641
|
+
len2 = WASM_VECTOR_LEN;
|
|
2642
|
+
} catch (e) {
|
|
2643
|
+
if (ptr2) { wasm.__wbindgen_free(ptr2, len2 * 1, 1); }
|
|
2644
|
+
if (ptr1) { wasm.__wbindgen_free(ptr1, len1 * 1, 1); }
|
|
2645
|
+
if (ptr0) { wasm.__wbindgen_free(ptr0, len0 * 1, 1); }
|
|
2646
|
+
throw e;
|
|
2647
|
+
}
|
|
2648
|
+
const ret = wasm.set_space_group_text(ptr0, len0, ptr1, len1, ptr2, len2);
|
|
2649
|
+
var ptr4 = ret[0];
|
|
2650
|
+
var len4 = ret[1];
|
|
2651
|
+
if (ret[3]) {
|
|
2652
|
+
ptr4 = 0; len4 = 0;
|
|
2653
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
2654
|
+
}
|
|
2655
|
+
deferred5_0 = ptr4;
|
|
2656
|
+
deferred5_1 = len4;
|
|
2657
|
+
return getStringFromWasm0(ptr4, len4);
|
|
2658
|
+
} finally {
|
|
2659
|
+
wasm.__wbindgen_free(deferred5_0, deferred5_1, 1);
|
|
2660
|
+
}
|
|
2661
|
+
}
|
|
2662
|
+
|
|
1903
2663
|
/**
|
|
1904
2664
|
* Cuts a slab and returns its summary object.
|
|
1905
2665
|
*
|
|
@@ -1995,6 +2755,38 @@ export function standardize_info(text, symprec) {
|
|
|
1995
2755
|
return takeFromExternrefTable0(ret[0]);
|
|
1996
2756
|
}
|
|
1997
2757
|
|
|
2758
|
+
/**
|
|
2759
|
+
* Standardizes a structure and returns it as CIF.
|
|
2760
|
+
*
|
|
2761
|
+
* # Errors
|
|
2762
|
+
*
|
|
2763
|
+
* Returns a JavaScript `Error` for invalid text or a failed search.
|
|
2764
|
+
* @param {string} text
|
|
2765
|
+
* @param {number} symprec
|
|
2766
|
+
* @returns {string}
|
|
2767
|
+
*/
|
|
2768
|
+
export function standardize_text(text, symprec) {
|
|
2769
|
+
let deferred4_0;
|
|
2770
|
+
let deferred4_1;
|
|
2771
|
+
try {
|
|
2772
|
+
const val2 = +symprec;
|
|
2773
|
+
const ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2774
|
+
const len0 = WASM_VECTOR_LEN;
|
|
2775
|
+
const ret = wasm.standardize_text(ptr0, len0, val2);
|
|
2776
|
+
var ptr3 = ret[0];
|
|
2777
|
+
var len3 = ret[1];
|
|
2778
|
+
if (ret[3]) {
|
|
2779
|
+
ptr3 = 0; len3 = 0;
|
|
2780
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
2781
|
+
}
|
|
2782
|
+
deferred4_0 = ptr3;
|
|
2783
|
+
deferred4_1 = len3;
|
|
2784
|
+
return getStringFromWasm0(ptr3, len3);
|
|
2785
|
+
} finally {
|
|
2786
|
+
wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
|
|
2787
|
+
}
|
|
2788
|
+
}
|
|
2789
|
+
|
|
1998
2790
|
/**
|
|
1999
2791
|
* Summary of a structure JSON document.
|
|
2000
2792
|
*
|
|
@@ -2118,6 +2910,36 @@ export function to_p1_info(text) {
|
|
|
2118
2910
|
return takeFromExternrefTable0(ret[0]);
|
|
2119
2911
|
}
|
|
2120
2912
|
|
|
2913
|
+
/**
|
|
2914
|
+
* Expands a structure to P1 and returns it as CIF.
|
|
2915
|
+
*
|
|
2916
|
+
* # Errors
|
|
2917
|
+
*
|
|
2918
|
+
* Returns a JavaScript `Error` for invalid text or an empty structure.
|
|
2919
|
+
* @param {string} text
|
|
2920
|
+
* @returns {string}
|
|
2921
|
+
*/
|
|
2922
|
+
export function to_p1_text(text) {
|
|
2923
|
+
let deferred3_0;
|
|
2924
|
+
let deferred3_1;
|
|
2925
|
+
try {
|
|
2926
|
+
const ptr0 = passStringToWasm0(text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
|
|
2927
|
+
const len0 = WASM_VECTOR_LEN;
|
|
2928
|
+
const ret = wasm.to_p1_text(ptr0, len0);
|
|
2929
|
+
var ptr2 = ret[0];
|
|
2930
|
+
var len2 = ret[1];
|
|
2931
|
+
if (ret[3]) {
|
|
2932
|
+
ptr2 = 0; len2 = 0;
|
|
2933
|
+
throw takeFromExternrefTable0(ret[2]);
|
|
2934
|
+
}
|
|
2935
|
+
deferred3_0 = ptr2;
|
|
2936
|
+
deferred3_1 = len2;
|
|
2937
|
+
return getStringFromWasm0(ptr2, len2);
|
|
2938
|
+
} finally {
|
|
2939
|
+
wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
|
|
2940
|
+
}
|
|
2941
|
+
}
|
|
2942
|
+
|
|
2121
2943
|
/**
|
|
2122
2944
|
* Detects across the default tolerance ladder.
|
|
2123
2945
|
*
|
|
@@ -2313,6 +3135,10 @@ export function __wbg___wbindgen_throw_4c88d8bf264fd984(arg0, arg1) {
|
|
|
2313
3135
|
export function __wbg_getRandomValues_8b6f1f663e6f188d() { return handleError(function (arg0, arg1) {
|
|
2314
3136
|
globalThis.crypto.getRandomValues(getArrayU8FromWasm0(arg0, arg1));
|
|
2315
3137
|
}, arguments); }
|
|
3138
|
+
export function __wbg_length_b03a0fabb109b1e9(arg0) {
|
|
3139
|
+
const ret = arg0.length;
|
|
3140
|
+
return ret;
|
|
3141
|
+
}
|
|
2316
3142
|
export function __wbg_new_37eb45aaf5eeb820() {
|
|
2317
3143
|
const ret = new Array();
|
|
2318
3144
|
return ret;
|
package/xtalforge_wasm_bg.wasm
CHANGED
|
Binary file
|