ml-peak-shape-generator - npm Package Compare versions

Comparing version 3.0.3 to 4.0.0

CHANGELOG.md

 # Changelog
 
+## [4.0.0](https://www.github.com/mljs/peak-shape-generator/compare/v3.0.3...v4.0.0) (2021-11-26)
+
+
+### ⚠ BREAKING CHANGES
+
+* simplify exposed methods and interface
+
+### Features
+
+* simplify exposed methods and interface ([eabd472](https://www.github.com/mljs/peak-shape-generator/commit/eabd47296336b088a014276f956ed902e8620c13))
+
+
+### Bug Fixes
+
+* avoid duplication of interfaces ([#58](https://www.github.com/mljs/peak-shape-generator/issues/58)) ([6b68b58](https://www.github.com/mljs/peak-shape-generator/commit/6b68b5892b88ae6ec7921cee819cecb6b17dfe1d))
+
 ### [3.0.3](https://www.github.com/mljs/peak-shape-generator/compare/v3.0.2...v3.0.3) (2021-11-23)
@@ -4,0 +20,0 @@

lib-esm/index.js

@@ -1,9 +0,7 @@
-export { Gaussian } from './shapes/1d/gaussian/Gaussian';
-export { Lorentzian } from './shapes/1d/lorentzian/Lorentzian';
-export { PseudoVoigt } from './shapes/1d/pseudoVoigt/PseudoVoigt';
+export * from './shapes/1d/gaussian/Gaussian';
+export * from './shapes/1d/lorentzian/Lorentzian';
+export * from './shapes/1d/pseudoVoigt/PseudoVoigt';
 export { Gaussian2D } from './shapes/2d/gaussian2D/Gaussian2D';
-export * from './util/getShape1D';
-export * from './util/getShape2D';
-export * from './util/getShapeData1D';
-export * from './util/getShapeData2D';
+export * from './shapes/1d/getShape1D';
+export * from './shapes/2d/getShape2D';
 //# sourceMappingURL=index.js.map

lib-esm/shapes/1d/gaussian/Gaussian.js

@@ -31,3 +31,3 @@ import { ROOT_2LN2, GAUSSIAN_EXP_FACTOR, ROOT_PI_OVER_LN2, } from '../../../util/constants';
 export function calculateGaussianHeight(options) {
-    let { fwhm = 1, area = 1, sd } = options;
+    let { fwhm = 500, area = 1, sd } = options;
     if (sd)
@@ -47,8 +47,5 @@ fwhm = gaussianWidthToFWHM(2 * sd);
 export function getGaussianArea(options) {
-    let { fwhm, sd, height = 1 } = options;
+    let { fwhm = 500, sd, height = 1 } = options;
     if (sd)
         fwhm = gaussianWidthToFWHM(2 * sd);
-    if (fwhm === undefined) {
-        throw new Error('should pass fwhm or sd parameters');
-    }
     return (height * ROOT_PI_OVER_LN2 * fwhm) / 2;
@@ -55,0 +52,0 @@ }

lib-esm/shapes/1d/lorentzian/Lorentzian.js

@@ -42,6 +42,3 @@ import { ROOT_THREE } from '../../../util/constants';
 export const getLorentzianArea = (options) => {
-    const { fwhm, height = 1 } = options;
-    if (fwhm === undefined) {
-        throw new Error('should pass fwhm or sd parameters');
-    }
+    const { fwhm = 500, height = 1 } = options;
     return (height * Math.PI * fwhm) / 2;
@@ -48,0 +45,0 @@ };

lib-esm/shapes/1d/pseudoVoigt/PseudoVoigt.js

@@ -37,3 +37,3 @@ import { GAUSSIAN_EXP_FACTOR, ROOT_2LN2_MINUS_ONE, ROOT_PI_OVER_LN2, } from '../../../util/constants';
 }
-export const calculatePseudoVoigtHeight = (options) => {
+export const calculatePseudoVoigtHeight = (options = {}) => {
     let { fwhm = 1, mu = 0.5, area = 1 } = options;
@@ -52,6 +52,3 @@ return (2 * area) / (fwhm * (mu * ROOT_PI_OVER_LN2 + (1 - mu) * Math.PI));
 export const getPseudoVoigtArea = (options) => {
-    const { fwhm, height = 1, mu = 0.5 } = options;
-    if (fwhm === undefined) {
-        throw new Error('should pass fwhm or sd parameters');
-    }
+    const { fwhm = 500, height = 1, mu = 0.5 } = options;
     return (fwhm * height * (mu * ROOT_PI_OVER_LN2 + (1 - mu) * Math.PI)) / 2;
@@ -58,0 +55,0 @@ };

lib-esm/shapes/2d/gaussian2D/Gaussian2D.js

 import { GAUSSIAN_EXP_FACTOR } from '../../../util/constants';
 import { getGaussianFactor, gaussianFwhmToWidth, gaussianWidthToFWHM, } from '../../1d/gaussian/Gaussian';
 export class Gaussian2D {
-    // /**
-    //  * The maximum z value of the shape, default keep surface equal 1.
-    //  */
-    // public height: number;
     constructor(options = {}) {
@@ -83,3 +79,3 @@ let { fwhm = 50, sd } = options;
 export const calculateGaussian2DHeight = (options = {}) => {
-    let { volume = 1, fwhm = 1, sd } = options;
+    let { volume = 1, fwhm = 50, sd } = options;
     fwhm = ensureFWHM2D(fwhm, sd);
@@ -86,0 +82,0 @@ return (volume * Math.LN2 * 4) / (Math.PI * fwhm.y * fwhm.x);

lib/index.d.ts

@@ -1,12 +0,10 @@
-export { Gaussian } from './shapes/1d/gaussian/Gaussian';
-export { Lorentzian } from './shapes/1d/lorentzian/Lorentzian';
-export { PseudoVoigt } from './shapes/1d/pseudoVoigt/PseudoVoigt';
-export { Gaussian2D, XYNumber } from './shapes/2d/gaussian2D/Gaussian2D';
-export * from './util/getShape1D';
-export * from './util/getShape2D';
-export * from './util/getShapeData1D';
-export * from './util/getShapeData2D';
+export * from './shapes/1d/gaussian/Gaussian';
+export * from './shapes/1d/lorentzian/Lorentzian';
+export * from './shapes/1d/pseudoVoigt/PseudoVoigt';
+export { Gaussian2D } from './shapes/2d/gaussian2D/Gaussian2D';
+export * from './shapes/1d/getShape1D';
+export * from './shapes/2d/getShape2D';
 export type { Shape1D } from './shapes/1d/Shape1D';
 export type { Shape2D } from './shapes/2d/Shape2D';
-export type { Shape1DClass } from './shapes/1d/Shape1DClass';
-export type { Shape2DClass } from './shapes/2d/Shape2DClass';
+export type { Shape1DInstance } from './shapes/1d/Shape1DInstance';
+export type { Shape2DInstance } from './shapes/2d/Shape2DInstance';

lib/index.js

@@ -13,15 +13,10 @@ "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.Gaussian2D = exports.PseudoVoigt = exports.Lorentzian = exports.Gaussian = void 0;
-var Gaussian_1 = require("./shapes/1d/gaussian/Gaussian");
-Object.defineProperty(exports, "Gaussian", { enumerable: true, get: function () { return Gaussian_1.Gaussian; } });
-var Lorentzian_1 = require("./shapes/1d/lorentzian/Lorentzian");
-Object.defineProperty(exports, "Lorentzian", { enumerable: true, get: function () { return Lorentzian_1.Lorentzian; } });
-var PseudoVoigt_1 = require("./shapes/1d/pseudoVoigt/PseudoVoigt");
-Object.defineProperty(exports, "PseudoVoigt", { enumerable: true, get: function () { return PseudoVoigt_1.PseudoVoigt; } });
+exports.Gaussian2D = void 0;
+__exportStar(require("./shapes/1d/gaussian/Gaussian"), exports);
+__exportStar(require("./shapes/1d/lorentzian/Lorentzian"), exports);
+__exportStar(require("./shapes/1d/pseudoVoigt/PseudoVoigt"), exports);
 var Gaussian2D_1 = require("./shapes/2d/gaussian2D/Gaussian2D");
 Object.defineProperty(exports, "Gaussian2D", { enumerable: true, get: function () { return Gaussian2D_1.Gaussian2D; } });
-__exportStar(require("./util/getShape1D"), exports);
-__exportStar(require("./util/getShape2D"), exports);
-__exportStar(require("./util/getShapeData1D"), exports);
-__exportStar(require("./util/getShapeData2D"), exports);
+__exportStar(require("./shapes/1d/getShape1D"), exports);
+__exportStar(require("./shapes/2d/getShape2D"), exports);
 //# sourceMappingURL=index.js.map

lib/shapes/1d/gaussian/Gaussian.d.ts

@@ -1,9 +0,15 @@
-import type { DoubleArray } from 'cheminfo-types';
 import type { GetData1DOptions } from '../GetData1DOptions';
-interface ICalculateHeight {
+import type { Shape1DClass } from '../Shape1DClass';
+interface CalculateGaussianHeightOptions {
+    /**
+     * @default 500
+     */
     fwhm?: number;
+    /**
+     * @default 1
+     */
     area?: number;
     sd?: number;
 }
-export interface IGaussianClassOptions {
+export interface GaussianClassOptions {
     /**
@@ -20,3 +26,3 @@ * Full width at half maximum.
 }
-export interface IGetAreaGaussianOptions {
+interface GetGaussianAreaOptions {
     /**
@@ -38,43 +44,4 @@ * The maximum intensity value of the shape.
 }
-export interface IGaussianClass {
+export declare class Gaussian implements Shape1DClass {
     /**
-     * Calculate the height depending of fwhm and area.
-     */
-    calculateHeight(area?: number): number;
-    /**
-     * Return a parameterized function of a gaussian shape (see README for equation).
-     * @returns - the y value of gaussian with the current parameters.
-     */
-    fct(x: number): number;
-    /**
-     * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
-     * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
-     * @returns fwhm
-     */
-    widthToFWHM(width: number): number;
-    /**
-     * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
-     * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
-     * @param fwhm - Full Width at Half Maximum.
-     * @returns width
-     */
-    fwhmToWidth(fwhm?: number): number;
-    /**
-     * Calculate the area of a specific shape.
-     * @returns returns the area of the specific shape and parameters.
-     */
-    getArea(height?: number): number;
-    /**
-     * Calculate the number of times FWHM allows to reach a specific area coverage.
-     * @param [area=0.9999] Expected area to be covered.
-     */
-    getFactor(area?: number): number;
-    /**
-     * Calculate intensity array of a gaussian shape.
-     * @returns Intensity values.
-     */
-    getData(options?: GetData1DOptions): DoubleArray;
-}
-export declare class Gaussian implements IGaussianClass {
-    /**
      * Full width at half maximum.
@@ -84,3 +51,3 @@ * @default 500
     fwhm: number;
-    constructor(options?: IGaussianClassOptions);
+    constructor(options?: GaussianClassOptions);
     fwhmToWidth(fwhm?: number): number;
@@ -94,9 +61,9 @@ widthToFWHM(width: number): number;
 }
-export declare function calculateGaussianHeight(options: ICalculateHeight): number;
+export declare function calculateGaussianHeight(options: CalculateGaussianHeightOptions): number;
 export declare function gaussianFct(x: number, fwhm: number): number;
 export declare function gaussianWidthToFWHM(width: number): number;
 export declare function gaussianFwhmToWidth(fwhm: number): number;
-export declare function getGaussianArea(options: IGetAreaGaussianOptions): number;
+export declare function getGaussianArea(options: GetGaussianAreaOptions): number;
 export declare function getGaussianFactor(area?: number): number;
-export declare function getGaussianData(shape?: IGaussianClassOptions, options?: GetData1DOptions): Float64Array;
+export declare function getGaussianData(shape?: GaussianClassOptions, options?: GetData1DOptions): Float64Array;
 export {};

lib/shapes/1d/gaussian/Gaussian.js

@@ -38,3 +38,3 @@ "use strict";
 function calculateGaussianHeight(options) {
-    let { fwhm = 1, area = 1, sd } = options;
+    let { fwhm = 500, area = 1, sd } = options;
     if (sd)
@@ -58,8 +58,5 @@ fwhm = gaussianWidthToFWHM(2 * sd);
 function getGaussianArea(options) {
-    let { fwhm, sd, height = 1 } = options;
+    let { fwhm = 500, sd, height = 1 } = options;
     if (sd)
         fwhm = gaussianWidthToFWHM(2 * sd);
-    if (fwhm === undefined) {
-        throw new Error('should pass fwhm or sd parameters');
-    }
     return (height * constants_1.ROOT_PI_OVER_LN2 * fwhm) / 2;
@@ -66,0 +63,0 @@ }

lib/shapes/1d/lorentzian/Lorentzian.d.ts

@@ -1,4 +0,4 @@
-import { DoubleArray } from 'cheminfo-types';
-import { GetData1DOptions } from '../GetData1DOptions';
-export interface ILorentzianClassOptions {
+import type { GetData1DOptions } from '../GetData1DOptions';
+import type { Shape1DClass } from '../Shape1DClass';
+export interface LorentzianClassOptions {
     /**
@@ -10,3 +10,3 @@ * Full width at half maximum.
 }
-export interface IGetAreaLorentzianOptions {
+interface GetLorentzianAreaOptions {
     /**
@@ -23,47 +23,4 @@ * The maximum intensity value of the shape
 }
-export interface ILorentzianClass {
+export declare class Lorentzian implements Shape1DClass {
     /**
-     * Calculate the height depending of fwhm and area.
-     */
-    calculateHeight(area?: number): number;
-    /**
-     * Return a parameterized function of a lorentzian shape (see README for equation).
-     * @param x - x value to calculate.
-     * @param fwhm - full width half maximum
-     * @returns - the y value of lorentzian with the current parameters.
-     */
-    fct(x: number): number;
-    /**
-     * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
-     * for more information check the [mathworld page](https://mathworld.wolfram.com/LorentzianFunction.html)
-     * @param width - Width between the inflection points
-     * @returns fwhm
-     */
-    widthToFWHM(width: number): number;
-    /**
-     * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
-     * for more information check the [mathworld page](https://mathworld.wolfram.com/LorentzianFunction.html)
-     * @param fwhm - Full Width at Half Maximum.
-     * @returns width
-     */
-    fwhmToWidth(fwhm?: number): number;
-    /**
-     * Calculate the area of a specific shape.
-     * @returns returns the area of the specific shape and parameters.
-     */
-    getArea(height?: number): number;
-    /**
-     * Calculate the number of times FWHM allows to reach a specific area coverage.
-     * @param [area=0.9999] Expected area to be covered.
-     * @returns
-     */
-    getFactor(area?: number): number;
-    /**
-     * Calculate intensity array of a lorentzian shape.
-     * @returns y values
-     */
-    getData(options?: GetData1DOptions): DoubleArray;
-}
-export declare class Lorentzian implements ILorentzianClass {
-    /**
      * Full width at half maximum.
@@ -73,3 +30,3 @@ * @default 500
     fwhm: number;
-    constructor(options?: ILorentzianClassOptions);
+    constructor(options?: LorentzianClassOptions);
     fwhmToWidth(fwhm?: number): number;
@@ -90,4 +47,5 @@ widthToFWHM(width: number): number;
 export declare const lorentzianFwhmToWidth: (fwhm: number) => number;
-export declare const getLorentzianArea: (options: IGetAreaLorentzianOptions) => number;
+export declare const getLorentzianArea: (options: GetLorentzianAreaOptions) => number;
 export declare const getLorentzianFactor: (area?: number) => number;
-export declare const getLorentzianData: (shape?: ILorentzianClassOptions, options?: GetData1DOptions) => Float64Array;
+export declare const getLorentzianData: (shape?: LorentzianClassOptions, options?: GetData1DOptions) => Float64Array;
+export {};

lib/shapes/1d/lorentzian/Lorentzian.js

@@ -50,6 +50,3 @@ "use strict";
 const getLorentzianArea = (options) => {
-    const { fwhm, height = 1 } = options;
-    if (fwhm === undefined) {
-        throw new Error('should pass fwhm or sd parameters');
-    }
+    const { fwhm = 500, height = 1 } = options;
     return (height * Math.PI * fwhm) / 2;
@@ -56,0 +53,0 @@ };

lib/shapes/1d/pseudoVoigt/PseudoVoigt.d.ts

@@ -1,4 +0,4 @@
-import { DoubleArray } from 'cheminfo-types';
 import { GetData1DOptions } from '../GetData1DOptions';
-export interface IPseudoVoigtClassOptions {
+import { Shape1DClass } from '../Shape1DClass';
+export interface PseudoVoigtClassOptions {
     /**
@@ -15,3 +15,3 @@ * Full width at half maximum.
 }
-export interface IGetAreaPseudoVoigtOptions {
+interface GetPseudoVoigtAreaOptions {
     /**
@@ -33,55 +33,17 @@ * The maximum intensity value of the shape
 }
-interface ICalculateHeightOptions {
-    fwhm: number;
-    mu: number;
-    area: number;
-}
-export interface IPseudoVoigtClass {
+interface CalculatePseudoVoightHeightOptions {
     /**
-     * Calculate the height depending of fwhm, mu and area.
+     * @default 1
      */
-    calculateHeight(area?: number): number;
+    fwhm?: number;
     /**
-     * Return a parameterized function of a pseudo voigt shape (see README for equation).
-     * @param x - x value to calculate.
-     * @param fwhm - full width half maximum
-     * @returns - the y value of pseudo voigt with the current parameters.
+     * @default 0.5
      */
-    fct(x: number): number;
+    mu?: number;
     /**
-     * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
-     * @param width - Width between the inflection points
-     * @param [mu=0.5] Ratio of gaussian contribution in the shape
-     * @returns fwhm
+     * @default 1
      */
-    widthToFWHM(width: number, mu?: number): number;
-    /**
-     * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
-     * @param fwhm - Full Width at Half Maximum.
-     * @param [mu=0.5] Ratio of gaussian contribution in the shape
-     * @returns width
-     */
-    fwhmToWidth(fwhm?: number, mu?: number): number;
-    /**
-     * Calculate the area of a specific shape.
-     * @returns returns the area of the specific shape and parameters.
-     */
-    getArea(height?: number): number;
-    /**
-     * Calculate the number of times FWHM allows to reach a specific area coverage.
-     * @param [area=0.9999] Expected area to be covered.
-     * @returns
-     */
-    getFactor(area?: number): number;
-    /**
-     * Calculate intensity array of a pseudo voigt shape.
-     * @returns y values
-     */
-    getData(options?: GetData1DOptions): DoubleArray;
+    area?: number;
 }
-export declare class PseudoVoigt implements IPseudoVoigtClass {
-    /**
-     * Full width at half maximum.
-     * @default 500
-     */
+export declare class PseudoVoigt implements Shape1DClass {
     fwhm: number;
@@ -93,3 +55,3 @@ /**
     mu: number;
-    constructor(options?: IPseudoVoigtClassOptions);
+    constructor(options?: PseudoVoigtClassOptions);
     fwhmToWidth(fwhm?: number, mu?: number): number;
@@ -103,9 +65,9 @@ widthToFWHM(width: number, mu?: number): number;
 }
-export declare const calculatePseudoVoigtHeight: (options: ICalculateHeightOptions) => number;
+export declare const calculatePseudoVoigtHeight: (options?: CalculatePseudoVoightHeightOptions) => number;
 export declare const pseudoVoigtFct: (x: number, fwhm: number, mu: number) => number;
 export declare const pseudoVoigtWidthToFWHM: (width: number, mu?: number) => number;
 export declare const pseudoVoigtFwhmToWidth: (fwhm: number, mu?: number) => number;
-export declare const getPseudoVoigtArea: (options: IGetAreaPseudoVoigtOptions) => number;
+export declare const getPseudoVoigtArea: (options: GetPseudoVoigtAreaOptions) => number;
 export declare const getPseudoVoigtFactor: (area?: number, mu?: number) => number;
-export declare const getPseudoVoigtData: (shape?: IPseudoVoigtClassOptions, options?: GetData1DOptions) => Float64Array;
+export declare const getPseudoVoigtData: (shape?: PseudoVoigtClassOptions, options?: GetData1DOptions) => Float64Array;
 export {};

lib/shapes/1d/pseudoVoigt/PseudoVoigt.js

@@ -41,3 +41,3 @@ "use strict";
 exports.PseudoVoigt = PseudoVoigt;
-const calculatePseudoVoigtHeight = (options) => {
+const calculatePseudoVoigtHeight = (options = {}) => {
     let { fwhm = 1, mu = 0.5, area = 1 } = options;
@@ -60,6 +60,3 @@ return (2 * area) / (fwhm * (mu * constants_1.ROOT_PI_OVER_LN2 + (1 - mu) * Math.PI));
 const getPseudoVoigtArea = (options) => {
-    const { fwhm, height = 1, mu = 0.5 } = options;
-    if (fwhm === undefined) {
-        throw new Error('should pass fwhm or sd parameters');
-    }
+    const { fwhm = 500, height = 1, mu = 0.5 } = options;
     return (fwhm * height * (mu * constants_1.ROOT_PI_OVER_LN2 + (1 - mu) * Math.PI)) / 2;
@@ -66,0 +63,0 @@ };

lib/shapes/1d/Shape1D.d.ts

@@ -1,17 +0,17 @@
-import type { IGaussianClassOptions } from './gaussian/Gaussian';
-import type { ILorentzianClassOptions } from './lorentzian/Lorentzian';
-import type { IPseudoVoigtClassOptions } from './pseudoVoigt/PseudoVoigt';
+import type { GaussianClassOptions } from './gaussian/Gaussian';
+import type { LorentzianClassOptions } from './lorentzian/Lorentzian';
+import type { PseudoVoigtClassOptions } from './pseudoVoigt/PseudoVoigt';
 /**
  * kind of shape
  */
-interface IGaussianShape1D extends IGaussianClassOptions {
+interface GaussianShape1D extends GaussianClassOptions {
     kind: 'gaussian';
 }
-interface ILorentzianShape1D extends ILorentzianClassOptions {
+interface LorentzianShape1D extends LorentzianClassOptions {
     kind: 'lorentzian';
 }
-interface IPseudoVoigtShape1D extends IPseudoVoigtClassOptions {
+interface PseudoVoigtShape1D extends PseudoVoigtClassOptions {
     kind: 'pseudoVoigt';
 }
-export declare type Shape1D = IGaussianShape1D | ILorentzianShape1D | IPseudoVoigtShape1D;
+export declare type Shape1D = GaussianShape1D | LorentzianShape1D | PseudoVoigtShape1D;
 export {};

lib/shapes/1d/Shape1DClass.d.ts

@@ -1,4 +0,42 @@
-import type { Gaussian } from './gaussian/Gaussian';
-import type { Lorentzian } from './lorentzian/Lorentzian';
-import type { PseudoVoigt } from './pseudoVoigt/PseudoVoigt';
-export declare type Shape1DClass = Gaussian | PseudoVoigt | Lorentzian;
+import { DoubleArray } from 'cheminfo-types';
+import { GetData1DOptions } from './GetData1DOptions';
+export interface Shape1DClass {
+    fwhm: number;
+    /**
+     * Calculate the height depending of fwhm and area.
+     */
+    calculateHeight(area?: number): number;
+    /**
+     * Return a parameterized function of a gaussian shape (see README for equation).
+     * @returns - the y value of gaussian with the current parameters.
+     */
+    fct(x: number): number;
+    /**
+     * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
+     * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
+     * @returns fwhm
+     */
+    widthToFWHM(width: number): number;
+    /**
+     * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
+     * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
+     * @param fwhm - Full Width at Half Maximum.
+     * @returns width
+     */
+    fwhmToWidth(fwhm?: number): number;
+    /**
+     * Calculate the area of a specific shape.
+     * @returns returns the area of the specific shape and parameters.
+     */
+    getArea(height?: number): number;
+    /**
+     * Calculate the number of times FWHM allows to reach a specific area coverage.
+     * @param [area=0.9999] Expected area to be covered.
+     */
+    getFactor(area?: number): number;
+    /**
+     * Calculate intensity array of a gaussian shape.
+     * @returns Intensity values.
+     */
+    getData(options?: GetData1DOptions): DoubleArray;
+}

lib/shapes/2d/gaussian2D/Gaussian2D.d.ts

@@ -1,3 +0,3 @@
-import type { DoubleArray } from 'cheminfo-types';
 import type { GetData2DOptions } from '../GetData2DOptions';
+import { Shape2DClass } from '../Shape2DClass';
 export interface XYNumber {
@@ -7,8 +7,14 @@ x: number;
 }
-interface ICalculateHeightGaussian2D {
+interface CalculateGaussian2DHeightOptions {
     sd?: number | XYNumber;
+    /**
+     * @default 50
+     */
     fwhm?: number | XYNumber;
+    /**
+     * @default 1
+     */
     volume?: number;
 }
-export interface IGaussian2DClassOptions {
+export interface Gaussian2DClassOptions {
     /**
@@ -30,3 +36,3 @@ * Full width at half maximum.
  */
-export interface IGetVolumeGaussian2DOptions {
+export interface GetGaussian2DVolumeOptions {
     /**
@@ -40,2 +46,3 @@ * The maximum intensity value of the shape
      * Could specify the value for each axis by a xy object or both by a number.
+     * @default 50
      */
@@ -49,32 +56,6 @@ fwhm?: number | XYNumber;
 }
-export interface IGaussian2DClass {
-    calculateHeight(volume?: number): number;
-    /**
-     * Return a parameterized function of a Gaussian2D shape (see README for equation).
-     * @param x - x value to calculate.
-     * @param y - y value to calculate.
-     * @param fwhmX - full width half maximum in the x axis.
-     * @param fwhmY - full width half maximum in the y axis.
-     * @returns - the z value of bi-dimensional gaussian with the current parameters.
-     */
-    fct(x: number, y: number): number;
-    widthToFWHM(width: number): number;
-    fwhmToWidth(fwhm?: number): number;
-    getVolume(height?: number): number;
-    getFactor(volume?: number): number;
-    /**
-     * Calculate the intensity matrix of a gaussian shape.
-     * @returns z values.
-     */
-    getData(options?: GetData2DOptions): DoubleArray[];
-}
-export declare class Gaussian2D implements IGaussian2DClass {
-    /**
-     * Full width at half maximum.
-     * Could specify the value for each axis by a xy object or both by a number.
-     * @default 50
-     */
+export declare class Gaussian2D implements Shape2DClass {
     fwhmX: number;
     fwhmY: number;
-    constructor(options?: IGaussian2DClassOptions);
+    constructor(options?: Gaussian2DClassOptions);
     fct(x: number, y: number): number;
@@ -90,5 +71,5 @@ getData(options?: GetData2DOptions): any[];
 export declare const gaussian2DFct: (x: number, y: number, xFWHM: number, yFWHM: number) => number;
-export declare const getGaussian2DData: (shape: IGaussian2DClassOptions, options?: GetData2DOptions) => any[];
-export declare const calculateGaussian2DHeight: (options?: ICalculateHeightGaussian2D) => number;
-export declare const getGaussian2DVolume: (options?: IGetVolumeGaussian2DOptions) => number;
+export declare const getGaussian2DData: (shape: Gaussian2DClassOptions, options?: GetData2DOptions) => any[];
+export declare const calculateGaussian2DHeight: (options?: CalculateGaussian2DHeightOptions) => number;
+export declare const getGaussian2DVolume: (options?: GetGaussian2DVolumeOptions) => number;
 export {};

lib/shapes/2d/gaussian2D/Gaussian2D.js

@@ -7,6 +7,2 @@ "use strict";
 class Gaussian2D {
-    // /**
-    //  * The maximum z value of the shape, default keep surface equal 1.
-    //  */
-    // public height: number;
     constructor(options = {}) {
@@ -90,3 +86,3 @@ let { fwhm = 50, sd } = options;
 const calculateGaussian2DHeight = (options = {}) => {
-    let { volume = 1, fwhm = 1, sd } = options;
+    let { volume = 1, fwhm = 50, sd } = options;
     fwhm = ensureFWHM2D(fwhm, sd);
@@ -93,0 +89,0 @@ return (volume * Math.LN2 * 4) / (Math.PI * fwhm.y * fwhm.x);

lib/shapes/2d/Shape2D.d.ts

@@ -1,6 +0,6 @@
-import type { IGaussian2DClassOptions } from './gaussian2D/Gaussian2D';
+import type { Gaussian2DClassOptions } from './gaussian2D/Gaussian2D';
 /**
  * kind of shape
  */
-interface IGaussianShape2D extends IGaussian2DClassOptions {
+interface IGaussianShape2D extends Gaussian2DClassOptions {
     kind: 'gaussian';
@@ -7,0 +7,0 @@ }

lib/shapes/2d/Shape2DClass.d.ts

@@ -1,2 +0,38 @@
-import type { Gaussian2D } from './gaussian2D/Gaussian2D';
-export declare type Shape2DClass = Gaussian2D;
+import { DoubleArray } from 'cheminfo-types';
+import { GetData2DOptions } from './GetData2DOptions';
+import { XYNumber } from './XYNumber';
+export interface Shape2DClass {
+    /**
+     * Full width at half maximum.
+     * Could specify the value for each axis by a xy object or both by a number.
+     * @default 50
+     */
+    fwhmX: number;
+    fwhmY: number;
+    /**
+     * setter to parameters fwhmX and fwhmY
+     */
+    fwhm: number | XYNumber;
+    /**
+     * Calculate the height depending of fwhm and volumen.
+     */
+    calculateHeight(volume?: number): number;
+    /**
+     * Return a parameterized function of a Gaussian2D shape (see README for equation).
+     * @param x - x value to calculate.
+     * @param y - y value to calculate.
+     * @param fwhmX - full width half maximum in the x axis.
+     * @param fwhmY - full width half maximum in the y axis.
+     * @returns - the z value of bi-dimensional gaussian with the current parameters.
+     */
+    fct(x: number, y: number): number;
+    widthToFWHM(width: number): number;
+    fwhmToWidth(fwhm?: number): number;
+    getVolume(height?: number): number;
+    getFactor(volume?: number): number;
+    /**
+     * Calculate the intensity matrix of a gaussian shape.
+     * @returns z values.
+     */
+    getData(options?: GetData2DOptions): DoubleArray[];
+}

package.json

 {
   "name": "ml-peak-shape-generator",
-  "version": "3.0.3",
+  "version": "4.0.0",
   "description": "Generate various peak shapes",
@@ -26,3 +26,2 @@ "main": "./lib/index.js",
   "scripts": {
-    "build": "npm run tsc && cheminfo-build",
     "check-types": "tsc --noEmit",
@@ -62,11 +61,11 @@ "clean": "rimraf lib lib-esm",
   "devDependencies": {
-    "@types/jest": "^27.0.2",
+    "@types/jest": "^27.0.3",
     "compute-erfinv": "^3.0.1",
-    "eslint": "^8.2.0",
-    "eslint-config-cheminfo-typescript": "^10.2.2",
-    "jest": "^27.0.6",
-    "prettier": "^2.3.2",
+    "eslint": "^8.3.0",
+    "eslint-config-cheminfo-typescript": "^10.2.4",
+    "jest": "^27.3.1",
+    "prettier": "^2.5.0",
     "rimraf": "^3.0.2",
-    "ts-jest": "^27.0.4",
-    "typescript": "^4.4.4"
+    "ts-jest": "^27.0.7",
+    "typescript": "^4.5.2"
   },
@@ -73,0 +72,0 @@ "dependencies": {

src/index.ts

@@ -1,14 +0,12 @@
-export { Gaussian } from './shapes/1d/gaussian/Gaussian';
-export { Lorentzian } from './shapes/1d/lorentzian/Lorentzian';
-export { PseudoVoigt } from './shapes/1d/pseudoVoigt/PseudoVoigt';
-export { Gaussian2D, XYNumber } from './shapes/2d/gaussian2D/Gaussian2D';
+export * from './shapes/1d/gaussian/Gaussian';
+export * from './shapes/1d/lorentzian/Lorentzian';
+export * from './shapes/1d/pseudoVoigt/PseudoVoigt';
+export { Gaussian2D } from './shapes/2d/gaussian2D/Gaussian2D';
 
-export * from './util/getShape1D';
-export * from './util/getShape2D';
-export * from './util/getShapeData1D';
-export * from './util/getShapeData2D';
+export * from './shapes/1d/getShape1D';
+export * from './shapes/2d/getShape2D';
 
 export type { Shape1D } from './shapes/1d/Shape1D';
 export type { Shape2D } from './shapes/2d/Shape2D';
-export type { Shape1DClass } from './shapes/1d/Shape1DClass';
-export type { Shape2DClass } from './shapes/2d/Shape2DClass';
+export type { Shape1DInstance } from './shapes/1d/Shape1DInstance';
+export type { Shape2DInstance } from './shapes/2d/Shape2DInstance';

src/shapes/1d/gaussian/Gaussian.ts

@@ -1,3 +0,1 @@
-import type { DoubleArray } from 'cheminfo-types';
-
 import {
@@ -10,5 +8,12 @@ ROOT_2LN2,
 import type { GetData1DOptions } from '../GetData1DOptions';
+import type { Shape1DClass } from '../Shape1DClass';
 
-interface ICalculateHeight {
+interface CalculateGaussianHeightOptions {
+  /**
+   * @default 500
+   */
   fwhm?: number;
+  /**
+   * @default 1
+   */
   area?: number;
@@ -18,3 +23,3 @@ sd?: number;
 
-export interface IGaussianClassOptions {
+export interface GaussianClassOptions {
   /**
@@ -32,3 +37,3 @@ * Full width at half maximum.
 
-export interface IGetAreaGaussianOptions {
+interface GetGaussianAreaOptions {
   /**
@@ -51,44 +56,4 @@ * The maximum intensity value of the shape.
 
-export interface IGaussianClass {
+export class Gaussian implements Shape1DClass {
   /**
-   * Calculate the height depending of fwhm and area.
-   */
-  calculateHeight(area?: number): number;
-  /**
-   * Return a parameterized function of a gaussian shape (see README for equation).
-   * @returns - the y value of gaussian with the current parameters.
-   */
-  fct(x: number): number;
-  /**
-   * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
-   * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
-   * @returns fwhm
-   */
-  widthToFWHM(width: number): number;
-  /**
-   * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
-   * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
-   * @param fwhm - Full Width at Half Maximum.
-   * @returns width
-   */
-  fwhmToWidth(fwhm?: number): number;
-  /**
-   * Calculate the area of a specific shape.
-   * @returns returns the area of the specific shape and parameters.
-   */
-  getArea(height?: number): number;
-  /**
-   * Calculate the number of times FWHM allows to reach a specific area coverage.
-   * @param [area=0.9999] Expected area to be covered.
-   */
-  getFactor(area?: number): number;
-  /**
-   * Calculate intensity array of a gaussian shape.
-   * @returns Intensity values.
-   */
-  getData(options?: GetData1DOptions): DoubleArray;
-}
-
-export class Gaussian implements IGaussianClass {
-  /**
    * Full width at half maximum.
@@ -99,3 +64,3 @@ * @default 500
 
-  public constructor(options: IGaussianClassOptions = {}) {
+  public constructor(options: GaussianClassOptions = {}) {
     const { fwhm = 500, sd } = options;
@@ -135,4 +100,6 @@
 
-export function calculateGaussianHeight(options: ICalculateHeight) {
-  let { fwhm = 1, area = 1, sd } = options;
+export function calculateGaussianHeight(
+  options: CalculateGaussianHeightOptions,
+) {
+  let { fwhm = 500, area = 1, sd } = options;
 
@@ -156,11 +123,7 @@ if (sd) fwhm = gaussianWidthToFWHM(2 * sd);
 
-export function getGaussianArea(options: IGetAreaGaussianOptions) {
-  let { fwhm, sd, height = 1 } = options;
+export function getGaussianArea(options: GetGaussianAreaOptions) {
+  let { fwhm = 500, sd, height = 1 } = options;
 
   if (sd) fwhm = gaussianWidthToFWHM(2 * sd);
 
-  if (fwhm === undefined) {
-    throw new Error('should pass fwhm or sd parameters');
-  }
-
   return (height * ROOT_PI_OVER_LN2 * fwhm) / 2;
@@ -174,3 +137,3 @@ }
 export function getGaussianData(
-  shape: IGaussianClassOptions = {},
+  shape: GaussianClassOptions = {},
   options: GetData1DOptions = {},
@@ -177,0 +140,0 @@ ) {

src/shapes/1d/lorentzian/Lorentzian.ts

@@ -1,7 +0,6 @@
-import { DoubleArray } from 'cheminfo-types';
-
 import { ROOT_THREE } from '../../../util/constants';
-import { GetData1DOptions } from '../GetData1DOptions';
+import type { GetData1DOptions } from '../GetData1DOptions';
+import type { Shape1DClass } from '../Shape1DClass';
 
-export interface ILorentzianClassOptions {
+export interface LorentzianClassOptions {
   /**
@@ -14,3 +13,3 @@ * Full width at half maximum.
 
-export interface IGetAreaLorentzianOptions {
+interface GetLorentzianAreaOptions {
   /**
@@ -28,48 +27,4 @@ * The maximum intensity value of the shape
 
-export interface ILorentzianClass {
+export class Lorentzian implements Shape1DClass {
   /**
-   * Calculate the height depending of fwhm and area.
-   */
-  calculateHeight(area?: number): number;
-  /**
-   * Return a parameterized function of a lorentzian shape (see README for equation).
-   * @param x - x value to calculate.
-   * @param fwhm - full width half maximum
-   * @returns - the y value of lorentzian with the current parameters.
-   */
-  fct(x: number): number;
-  /**
-   * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
-   * for more information check the [mathworld page](https://mathworld.wolfram.com/LorentzianFunction.html)
-   * @param width - Width between the inflection points
-   * @returns fwhm
-   */
-  widthToFWHM(width: number): number;
-  /**
-   * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
-   * for more information check the [mathworld page](https://mathworld.wolfram.com/LorentzianFunction.html)
-   * @param fwhm - Full Width at Half Maximum.
-   * @returns width
-   */
-  fwhmToWidth(fwhm?: number): number;
-  /**
-   * Calculate the area of a specific shape.
-   * @returns returns the area of the specific shape and parameters.
-   */
-  getArea(height?: number): number;
-  /**
-   * Calculate the number of times FWHM allows to reach a specific area coverage.
-   * @param [area=0.9999] Expected area to be covered.
-   * @returns
-   */
-  getFactor(area?: number): number;
-  /**
-   * Calculate intensity array of a lorentzian shape.
-   * @returns y values
-   */
-  getData(options?: GetData1DOptions): DoubleArray;
-}
-
-export class Lorentzian implements ILorentzianClass {
-  /**
    * Full width at half maximum.
@@ -80,3 +35,3 @@ * @default 500
 
-  public constructor(options: ILorentzianClassOptions = {}) {
+  public constructor(options: LorentzianClassOptions = {}) {
     const { fwhm = 500 } = options;
@@ -132,9 +87,4 @@
 
-export const getLorentzianArea = (options: IGetAreaLorentzianOptions) => {
-  const { fwhm, height = 1 } = options;
-
-  if (fwhm === undefined) {
-    throw new Error('should pass fwhm or sd parameters');
-  }
-
+export const getLorentzianArea = (options: GetLorentzianAreaOptions) => {
+  const { fwhm = 500, height = 1 } = options;
   return (height * Math.PI * fwhm) / 2;
@@ -148,3 +98,3 @@ };
 export const getLorentzianData = (
-  shape: ILorentzianClassOptions = {},
+  shape: LorentzianClassOptions = {},
   options: GetData1DOptions = {},
@@ -151,0 +101,0 @@ ) => {

src/shapes/1d/pseudoVoigt/PseudoVoigt.ts

@@ -1,3 +0,1 @@
-import { DoubleArray } from 'cheminfo-types';
-
 import {
@@ -9,6 +7,7 @@ GAUSSIAN_EXP_FACTOR,
 import { GetData1DOptions } from '../GetData1DOptions';
+import { Shape1DClass } from '../Shape1DClass';
 import { gaussianFct, getGaussianFactor } from '../gaussian/Gaussian';
 import { lorentzianFct, getLorentzianFactor } from '../lorentzian/Lorentzian';
 
-export interface IPseudoVoigtClassOptions {
+export interface PseudoVoigtClassOptions {
   /**
@@ -26,3 +25,3 @@ * Full width at half maximum.
 
-export interface IGetAreaPseudoVoigtOptions {
+interface GetPseudoVoigtAreaOptions {
   /**
@@ -45,57 +44,18 @@ * The maximum intensity value of the shape
 
-interface ICalculateHeightOptions {
-  fwhm: number;
-  mu: number;
-  area: number;
-}
-
-export interface IPseudoVoigtClass {
+interface CalculatePseudoVoightHeightOptions {
   /**
-   * Calculate the height depending of fwhm, mu and area.
+   * @default 1
    */
-  calculateHeight(area?: number): number;
+  fwhm?: number;
   /**
-   * Return a parameterized function of a pseudo voigt shape (see README for equation).
-   * @param x - x value to calculate.
-   * @param fwhm - full width half maximum
-   * @returns - the y value of pseudo voigt with the current parameters.
+   * @default 0.5
    */
-  fct(x: number): number;
+  mu?: number;
   /**
-   * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
-   * @param width - Width between the inflection points
-   * @param [mu=0.5] Ratio of gaussian contribution in the shape
-   * @returns fwhm
+   * @default 1
    */
-  widthToFWHM(width: number, mu?: number): number;
-  /**
-   * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
-   * @param fwhm - Full Width at Half Maximum.
-   * @param [mu=0.5] Ratio of gaussian contribution in the shape
-   * @returns width
-   */
-  fwhmToWidth(fwhm?: number, mu?: number): number;
-  /**
-   * Calculate the area of a specific shape.
-   * @returns returns the area of the specific shape and parameters.
-   */
-  getArea(height?: number): number;
-  /**
-   * Calculate the number of times FWHM allows to reach a specific area coverage.
-   * @param [area=0.9999] Expected area to be covered.
-   * @returns
-   */
-  getFactor(area?: number): number;
-  /**
-   * Calculate intensity array of a pseudo voigt shape.
-   * @returns y values
-   */
-  getData(options?: GetData1DOptions): DoubleArray;
+  area?: number;
 }
 
-export class PseudoVoigt implements IPseudoVoigtClass {
-  /**
-   * Full width at half maximum.
-   * @default 500
-   */
+export class PseudoVoigt implements Shape1DClass {
   public fwhm: number;
@@ -108,3 +68,3 @@ /**
 
-  public constructor(options: IPseudoVoigtClassOptions = {}) {
+  public constructor(options: PseudoVoigtClassOptions = {}) {
     const { fwhm = 500, mu = 0.5 } = options;
@@ -155,3 +115,3 @@
 export const calculatePseudoVoigtHeight = (
-  options: ICalculateHeightOptions,
+  options: CalculatePseudoVoightHeightOptions = {},
 ) => {
@@ -174,8 +134,4 @@ let { fwhm = 1, mu = 0.5, area = 1 } = options;
 
-export const getPseudoVoigtArea = (options: IGetAreaPseudoVoigtOptions) => {
-  const { fwhm, height = 1, mu = 0.5 } = options;
-  if (fwhm === undefined) {
-    throw new Error('should pass fwhm or sd parameters');
-  }
-
+export const getPseudoVoigtArea = (options: GetPseudoVoigtAreaOptions) => {
+  const { fwhm = 500, height = 1, mu = 0.5 } = options;
   return (fwhm * height * (mu * ROOT_PI_OVER_LN2 + (1 - mu) * Math.PI)) / 2;
@@ -189,3 +145,3 @@ };
 export const getPseudoVoigtData = (
-  shape: IPseudoVoigtClassOptions = {},
+  shape: PseudoVoigtClassOptions = {},
   options: GetData1DOptions = {},
@@ -192,0 +148,0 @@ ) => {

src/shapes/1d/Shape1D.ts

@@ -1,4 +0,4 @@
-import type { IGaussianClassOptions } from './gaussian/Gaussian';
-import type { ILorentzianClassOptions } from './lorentzian/Lorentzian';
-import type { IPseudoVoigtClassOptions } from './pseudoVoigt/PseudoVoigt';
+import type { GaussianClassOptions } from './gaussian/Gaussian';
+import type { LorentzianClassOptions } from './lorentzian/Lorentzian';
+import type { PseudoVoigtClassOptions } from './pseudoVoigt/PseudoVoigt';
 
@@ -8,16 +8,14 @@ /**
  */
-interface IGaussianShape1D extends IGaussianClassOptions {
+interface GaussianShape1D extends GaussianClassOptions {
   kind: 'gaussian';
 }
 
-interface ILorentzianShape1D extends ILorentzianClassOptions {
+interface LorentzianShape1D extends LorentzianClassOptions {
   kind: 'lorentzian';
 }
 
-interface IPseudoVoigtShape1D extends IPseudoVoigtClassOptions {
+interface PseudoVoigtShape1D extends PseudoVoigtClassOptions {
   kind: 'pseudoVoigt';
 }
-export type Shape1D =
-  | IGaussianShape1D
-  | ILorentzianShape1D
-  | IPseudoVoigtShape1D;
+
+export type Shape1D = GaussianShape1D | LorentzianShape1D | PseudoVoigtShape1D;

src/shapes/1d/Shape1DClass.ts

@@ -1,5 +0,44 @@
-import type { Gaussian } from './gaussian/Gaussian';
-import type { Lorentzian } from './lorentzian/Lorentzian';
-import type { PseudoVoigt } from './pseudoVoigt/PseudoVoigt';
+import { DoubleArray } from 'cheminfo-types';
 
-export type Shape1DClass = Gaussian | PseudoVoigt | Lorentzian;
+import { GetData1DOptions } from './GetData1DOptions';
+
+export interface Shape1DClass {
+  fwhm: number;
+  /**
+   * Calculate the height depending of fwhm and area.
+   */
+  calculateHeight(area?: number): number;
+  /**
+   * Return a parameterized function of a gaussian shape (see README for equation).
+   * @returns - the y value of gaussian with the current parameters.
+   */
+  fct(x: number): number;
+  /**
+   * Compute the value of Full Width at Half Maximum (FWHM) from the width between the inflection points.
+   * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
+   * @returns fwhm
+   */
+  widthToFWHM(width: number): number;
+  /**
+   * Compute the value of width between the inflection points from Full Width at Half Maximum (FWHM).
+   * for more information check the [mathworld page](https://mathworld.wolfram.com/GaussianFunction.html)
+   * @param fwhm - Full Width at Half Maximum.
+   * @returns width
+   */
+  fwhmToWidth(fwhm?: number): number;
+  /**
+   * Calculate the area of a specific shape.
+   * @returns returns the area of the specific shape and parameters.
+   */
+  getArea(height?: number): number;
+  /**
+   * Calculate the number of times FWHM allows to reach a specific area coverage.
+   * @param [area=0.9999] Expected area to be covered.
+   */
+  getFactor(area?: number): number;
+  /**
+   * Calculate intensity array of a gaussian shape.
+   * @returns Intensity values.
+   */
+  getData(options?: GetData1DOptions): DoubleArray;
+}

src/shapes/2d/gaussian2D/Gaussian2D.ts

@@ -1,3 +0,1 @@
-import type { DoubleArray } from 'cheminfo-types';
-
 import { GAUSSIAN_EXP_FACTOR } from '../../../util/constants';
@@ -10,2 +8,3 @@ import {
 import type { GetData2DOptions } from '../GetData2DOptions';
+import { Shape2DClass } from '../Shape2DClass';
 
@@ -17,9 +16,15 @@ export interface XYNumber {
 
-interface ICalculateHeightGaussian2D {
+interface CalculateGaussian2DHeightOptions {
   sd?: number | XYNumber;
+  /**
+   * @default 50
+   */
   fwhm?: number | XYNumber;
+  /**
+   * @default 1
+   */
   volume?: number;
 }
 
-export interface IGaussian2DClassOptions {
+export interface Gaussian2DClassOptions {
   /**
@@ -42,3 +47,3 @@ * Full width at half maximum.
  */
-export interface IGetVolumeGaussian2DOptions {
+export interface GetGaussian2DVolumeOptions {
   /**
@@ -52,2 +57,3 @@ * The maximum intensity value of the shape
    * Could specify the value for each axis by a xy object or both by a number.
+   * @default 50
    */
@@ -62,38 +68,7 @@ fwhm?: number | XYNumber;
 
-export interface IGaussian2DClass {
-  calculateHeight(volume?: number): number;
-  /**
-   * Return a parameterized function of a Gaussian2D shape (see README for equation).
-   * @param x - x value to calculate.
-   * @param y - y value to calculate.
-   * @param fwhmX - full width half maximum in the x axis.
-   * @param fwhmY - full width half maximum in the y axis.
-   * @returns - the z value of bi-dimensional gaussian with the current parameters.
-   */
-  fct(x: number, y: number): number;
-  widthToFWHM(width: number): number;
-  fwhmToWidth(fwhm?: number): number;
-  getVolume(height?: number): number;
-  getFactor(volume?: number): number;
-  /**
-   * Calculate the intensity matrix of a gaussian shape.
-   * @returns z values.
-   */
-  getData(options?: GetData2DOptions): DoubleArray[];
-}
-
-export class Gaussian2D implements IGaussian2DClass {
-  /**
-   * Full width at half maximum.
-   * Could specify the value for each axis by a xy object or both by a number.
-   * @default 50
-   */
+export class Gaussian2D implements Shape2DClass {
   public fwhmX: number;
   public fwhmY: number;
-  // /**
-  //  * The maximum z value of the shape, default keep surface equal 1.
-  //  */
-  // public height: number;
 
-  public constructor(options: IGaussian2DClassOptions = {}) {
+  public constructor(options: Gaussian2DClassOptions = {}) {
     let { fwhm = 50, sd } = options;
@@ -170,3 +145,3 @@
 export const getGaussian2DData = (
-  shape: IGaussian2DClassOptions,
+  shape: Gaussian2DClassOptions,
   options: GetData2DOptions = {},
@@ -214,5 +189,5 @@ ) => {
 export const calculateGaussian2DHeight = (
-  options: ICalculateHeightGaussian2D = {},
+  options: CalculateGaussian2DHeightOptions = {},
 ) => {
-  let { volume = 1, fwhm = 1, sd } = options;
+  let { volume = 1, fwhm = 50, sd } = options;
   fwhm = ensureFWHM2D(fwhm, sd);
@@ -223,3 +198,3 @@ return (volume * Math.LN2 * 4) / (Math.PI * fwhm.y * fwhm.x);
 export const getGaussian2DVolume = (
-  options: IGetVolumeGaussian2DOptions = {},
+  options: GetGaussian2DVolumeOptions = {},
 ) => {
@@ -226,0 +201,0 @@ let { fwhm = 50, height = 1, sd } = options;

src/shapes/2d/Shape2D.ts

@@ -1,2 +0,2 @@
-import type { IGaussian2DClassOptions } from './gaussian2D/Gaussian2D';
+import type { Gaussian2DClassOptions } from './gaussian2D/Gaussian2D';
 
@@ -6,3 +6,3 @@ /**
  */
-interface IGaussianShape2D extends IGaussian2DClassOptions {
+interface IGaussianShape2D extends Gaussian2DClassOptions {
   kind: 'gaussian';
@@ -9,0 +9,0 @@ }

src/shapes/2d/Shape2DClass.ts

@@ -1,3 +0,40 @@
-import type { Gaussian2D } from './gaussian2D/Gaussian2D';
+import { DoubleArray } from 'cheminfo-types';
 
-export type Shape2DClass = Gaussian2D;
+import { GetData2DOptions } from './GetData2DOptions';
+import { XYNumber } from './XYNumber';
+
+export interface Shape2DClass {
+  /**
+   * Full width at half maximum.
+   * Could specify the value for each axis by a xy object or both by a number.
+   * @default 50
+   */
+  fwhmX: number;
+  fwhmY: number;
+  /**
+   * setter to parameters fwhmX and fwhmY
+   */
+  fwhm: number | XYNumber;
+  /**
+   * Calculate the height depending of fwhm and volumen.
+   */
+  calculateHeight(volume?: number): number;
+  /**
+   * Return a parameterized function of a Gaussian2D shape (see README for equation).
+   * @param x - x value to calculate.
+   * @param y - y value to calculate.
+   * @param fwhmX - full width half maximum in the x axis.
+   * @param fwhmY - full width half maximum in the y axis.
+   * @returns - the z value of bi-dimensional gaussian with the current parameters.
+   */
+  fct(x: number, y: number): number;
+  widthToFWHM(width: number): number;
+  fwhmToWidth(fwhm?: number): number;
+  getVolume(height?: number): number;
+  getFactor(volume?: number): number;
+  /**
+   * Calculate the intensity matrix of a gaussian shape.
+   * @returns z values.
+   */
+  getData(options?: GetData2DOptions): DoubleArray[];
+}

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