nmr-processing 9.5.1 → 9.5.2-pre.1686022430

package/lib/signals/utils/jAnalyzer.d.ts

@@ -1,5 +1,6 @@
 import type { NMRPeak1D } from '../../peaks/NMRPeak1D';
 import type { MakeMandatory } from '../../utilities/MakeMandatory';
+import { Jcoupling } from '../Jcoupling';
 export interface JAxisKeys {
     [key: string]: string;
     jAxis: string;
@@ -14,7 +15,7 @@ export type Peak1DIntern = Omit<NMRPeak1D, 'y' | 'shape'> & {
     intensity: number;
 };
 export interface SignalIntern {
-    id: string;
+    id?: string;
     delta: number;
     nbPeaks: number;
     startX: number;
@@ -24,19 +25,21 @@ export interface SignalIntern {
     mask?: boolean[];
     mask2?: boolean[];
     maskPattern?: boolean[];
-    nmrJs?: Array<{
-        coupling: number;
-        multiplicity: string;
-    }>;
+    nmrJs?: Jcoupling[];
     multiplicity?: string;
     pattern?: string;
     observe: number;
-    nucleus: string;
-    kind: string;
+    nucleus?: string;
+    kind?: string;
     integralData: IntergralData;
     peaks: Peak1DIntern[];
     peaksComp?: Peak1DIntern[];
 }
+export type SignalFlexiblePeaks = Omit<SignalIntern, 'peaks'> & {
+    peaks: Array<Omit<Peak1DIntern, 'intensity'> & {
+        intensity?: number;
+    }>;
+};
 type SignalInternMandatory = MakeMandatory<SignalIntern, 'symRank' | 'mask' | 'peaksComp'>;
 export interface OpitonsCompilePatter {
     jAxisKey?: JAxisKeys;
@@ -48,6 +51,6 @@ declare const _default: {
      * @param {object} signal
      * @private
      */
-    compilePattern: (inputSignal: SignalIntern, options?: OpitonsCompilePatter) => SignalInternMandatory;
+    compilePattern: (inputSignal: SignalFlexiblePeaks, options?: OpitonsCompilePatter) => SignalInternMandatory;
 };
 export default _default;

package/lib/signals/utils/jAnalyzer.js.map

@@ -1 +1 @@
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package/lib/types/Data1D.d.ts

@@ -0,0 +1,5 @@
+export interface Data1D {
+    x: Float64Array;
+    re: Float64Array;
+    im?: Float64Array;
+}

package/lib/types/Data1D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Data1D.js.map

package/lib/types/Data1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Data1D.js","sourceRoot":"","sources":["../../src/types/Data1D.ts"],"names":[],"mappings":""}

package/lib/types/Data2D.d.ts

@@ -0,0 +1,5 @@
+import { Data2DFid, Data2DFt } from 'cheminfo-types';
+export { Data2DFid } from 'cheminfo-types';
+export { Data2DFt } from 'cheminfo-types';
+export { MinMaxContent as Data2DContent } from 'cheminfo-types';
+export type Data2D = Data2DFid | Data2DFt;

package/{lib-esm/xyz → lib/types}/Data2D.js.map

@@ -1 +1 @@
-{"version":3,"file":"Data2D.js","sourceRoot":"","sources":["../../src/xyz/Data2D.ts"],"names":[],"mappings":""}
+{"version":3,"file":"Data2D.js","sourceRoot":"","sources":["../../src/types/Data2D.ts"],"names":[],"mappings":""}

package/lib/types/Filter.d.ts

@@ -0,0 +1,11 @@
+export interface BaseFilter {
+    name: string;
+    value: any;
+    isDeleteAllow?: boolean;
+    flag?: boolean | null;
+    label?: string;
+}
+export interface Filter extends Required<BaseFilter> {
+    id: string;
+    error?: string;
+}

package/lib/types/Filter.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Filter.js.map

package/lib/types/Filter.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Filter.js","sourceRoot":"","sources":["../../src/types/Filter.ts"],"names":[],"mappings":""}

package/lib/types/Info/Info.d.ts

@@ -0,0 +1,15 @@
+export interface Info {
+    isFid: boolean;
+    phc1?: number;
+    phc0?: number;
+    aqMod?: number;
+    isComplex: boolean;
+    dimension: number;
+    isFt: boolean;
+    experiment?: any;
+    digitalFilter?: number;
+    experimentNumber?: number;
+    solvent?: string;
+    pulseSequence?: string;
+    name: string;
+}

package/lib/types/Info/Info.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Info.js.map

package/lib/types/Info/Info.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Info.js","sourceRoot":"","sources":["../../../src/types/Info/Info.ts"],"names":[],"mappings":""}

package/lib/types/Info/Info1D.d.ts

@@ -0,0 +1,13 @@
+import { Info } from './Info';
+export interface Info1D extends Info {
+    nucleus: string;
+    spectralWidth: number;
+    originFrequency: number;
+    baseFrequency?: number;
+    digitalFilter?: number;
+    frequencyOffset?: number;
+    owner?: string;
+    reverse?: boolean;
+    DECIM?: number;
+    DSPFVS?: number;
+}

package/lib/types/Info/Info1D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Info1D.js.map

package/lib/types/Info/Info1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Info1D.js","sourceRoot":"","sources":["../../../src/types/Info/Info1D.ts"],"names":[],"mappings":""}

package/lib/types/Info/Info2D.d.ts

@@ -0,0 +1,10 @@
+import { Info } from './Info';
+export interface Info2D extends Info {
+    nucleus: string[];
+    digitalFilter?: number;
+    originFrequency: number[];
+    baseFrequency: number[];
+    frequencyOffset: number[];
+    spectralWidth: number[];
+    reverse?: boolean[];
+}

package/lib/types/Info/Info2D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Info2D.js.map

package/lib/types/Info/Info2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Info2D.js","sourceRoot":"","sources":["../../../src/types/Info/Info2D.ts"],"names":[],"mappings":""}

package/lib/types/Integral.d.ts

@@ -0,0 +1,10 @@
+export interface Integral {
+    id: string;
+    originFrom: number;
+    originTo: number;
+    from: number;
+    to: number;
+    absolute: number;
+    integral?: number;
+    kind: string;
+}

package/lib/types/Integral.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Integral.js.map

package/lib/types/Integral.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Integral.js","sourceRoot":"","sources":["../../src/types/Integral.ts"],"names":[],"mappings":""}

package/lib/types/Integrals.d.ts

@@ -0,0 +1,6 @@
+import { Integral } from './Integral';
+import { SumOptions as Options } from './Options/SumOptions';
+export interface Integrals {
+    values: Array<Integral>;
+    options: Options;
+}

package/lib/types/Integrals.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Integrals.js.map

package/lib/types/Integrals.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Integrals.js","sourceRoot":"","sources":["../../src/types/Integrals.ts"],"names":[],"mappings":""}

package/lib/types/Options/SumOptions.d.ts

@@ -0,0 +1,24 @@
+export interface SumOptions {
+    /**
+     * @default true
+     */
+    isSumConstant: boolean;
+    /**
+     * If you force the "sum" the mf should not be exists any more otherwise if mf is exists the "sum" must be null or undefined
+     * @default undefined
+     */
+    sum: number | undefined;
+    /**
+     * @default true
+     */
+    sumAuto: boolean;
+    /**
+     * mf will be set automatically for the first time based on the first molecules unless the user change it
+     * example 'C10H20O3'
+     */
+    mf?: string;
+    /**
+     * key of the selected molecule
+     */
+    moleculeId?: string;
+}

package/lib/types/Options/SumOptions.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=SumOptions.js.map

package/lib/types/Options/SumOptions.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"SumOptions.js","sourceRoot":"","sources":["../../../src/types/Options/SumOptions.ts"],"names":[],"mappings":""}

package/lib/types/Peaks/BasePeak.d.ts

@@ -0,0 +1,3 @@
+export interface BasePeak {
+    id: string;
+}

package/lib/types/Peaks/BasePeak.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=BasePeak.js.map

package/lib/types/Peaks/BasePeak.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"BasePeak.js","sourceRoot":"","sources":["../../../src/types/Peaks/BasePeak.ts"],"names":[],"mappings":""}

package/lib/types/Peaks/Peak1D.d.ts

@@ -0,0 +1,5 @@
+import { NMRPeak1D } from '../..';
+import { BasePeak } from './BasePeak';
+export interface Peak1D extends Omit<NMRPeak1D, 'id'>, BasePeak {
+    originalX?: number;
+}

package/lib/types/Peaks/Peak1D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Peak1D.js.map

package/lib/types/Peaks/Peak1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Peak1D.js","sourceRoot":"","sources":["../../../src/types/Peaks/Peak1D.ts"],"names":[],"mappings":""}

package/lib/types/Peaks/Peak2D.d.ts

@@ -0,0 +1,13 @@
+import { BasePeak } from './BasePeak';
+export interface Peak2D extends BasePeak {
+    x: number;
+    y: number;
+    z: number;
+    originX?: number;
+    originY?: number;
+    originZ?: number;
+    width?: number | {
+        x: number;
+        y: number;
+    };
+}

package/lib/types/Peaks/Peak2D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Peak2D.js.map

package/lib/types/Peaks/Peak2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Peak2D.js","sourceRoot":"","sources":["../../../src/types/Peaks/Peak2D.ts"],"names":[],"mappings":""}

package/lib/types/Peaks/Peaks.d.ts

@@ -0,0 +1,5 @@
+import { Peak1D } from './Peak1D';
+export interface Peaks {
+    values: Array<Peak1D>;
+    options: any;
+}

package/lib/types/Peaks/Peaks.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Peaks.js.map

package/lib/types/Peaks/Peaks.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Peaks.js","sourceRoot":"","sources":["../../../src/types/Peaks/Peaks.ts"],"names":[],"mappings":""}

package/lib/types/Ranges/Ranges.d.ts

@@ -0,0 +1,16 @@
+import { NMRRange } from '../..';
+import { SumOptions as Options } from '../Options/SumOptions';
+import { Signal1D } from '../Signals/Signal1D';
+export interface Ranges {
+    values: Array<Range>;
+    options: Options;
+}
+export interface Range extends Omit<NMRRange, 'signals' | 'id'> {
+    id: string;
+    originFrom?: number;
+    originTo?: number;
+    absolute: number;
+    signals: Signal1D[];
+    integration: number;
+    nbAtoms?: number;
+}

package/lib/types/Ranges/Ranges.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Ranges.js.map

package/lib/types/Ranges/Ranges.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Ranges.js","sourceRoot":"","sources":["../../../src/types/Ranges/Ranges.ts"],"names":[],"mappings":""}

package/lib/types/Signals/Signal.d.ts

@@ -0,0 +1,4 @@
+export interface Signal {
+    id: string;
+    kind?: string;
+}

package/lib/types/Signals/Signal.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Signal.js.map

package/lib/types/Signals/Signal.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Signal.js","sourceRoot":"","sources":["../../../src/types/Signals/Signal.ts"],"names":[],"mappings":""}

package/lib/types/Signals/Signal1D.d.ts

@@ -0,0 +1,6 @@
+import { NMRSignal1D } from '../../signals/NMRSignal1D';
+type ObjectKeys = 'id' | 'multiplicity' | 'js';
+export interface Signal1D extends Required<Pick<NMRSignal1D, ObjectKeys>>, Omit<NMRSignal1D, ObjectKeys> {
+    originDelta?: number;
+}
+export {};

package/lib/types/Signals/Signal1D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Signal1D.js.map

package/lib/types/Signals/Signal1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Signal1D.js","sourceRoot":"","sources":["../../../src/types/Signals/Signal1D.ts"],"names":[],"mappings":""}

package/lib/types/Signals/Signal2D.d.ts

@@ -0,0 +1,19 @@
+import { FromTo } from 'cheminfo-types';
+import type { Peak2D } from '../Peaks/Peak2D';
+import type { Signal } from './Signal';
+interface SignalAxis {
+    delta: number;
+    nbAtoms?: number;
+    diaIDs?: string[];
+    originDelta: number;
+}
+export interface Signal2D extends Signal {
+    sign?: number;
+    x: SignalAxis;
+    y: SignalAxis;
+    peaks?: Peak2D[];
+    j?: {
+        pathLength?: number | FromTo;
+    };
+}
+export {};

package/lib/types/Signals/Signal2D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Signal2D.js.map

package/lib/types/Signals/Signal2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Signal2D.js","sourceRoot":"","sources":["../../../src/types/Signals/Signal2D.ts"],"names":[],"mappings":""}

package/lib/types/Zones/Zone.d.ts

@@ -0,0 +1,14 @@
+import { FromTo } from 'cheminfo-types';
+import { Signal2D } from '../Signals/Signal2D';
+interface ZoneAxis extends FromTo {
+    nbAtoms?: number;
+    diaIDs?: string[];
+}
+export interface Zone {
+    id: string;
+    x: ZoneAxis;
+    y: ZoneAxis;
+    signals: Array<Signal2D>;
+    kind?: string;
+}
+export {};

package/lib/types/Zones/Zone.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Zone.js.map

package/lib/types/Zones/Zone.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Zone.js","sourceRoot":"","sources":["../../../src/types/Zones/Zone.ts"],"names":[],"mappings":""}

package/lib/types/Zones/Zones.d.ts

@@ -0,0 +1,5 @@
+import { Zone } from './Zone';
+export interface Zones {
+    values: Array<Zone>;
+    options?: any;
+}

package/lib/types/Zones/Zones.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Zones.js.map

package/lib/types/Zones/Zones.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Zones.js","sourceRoot":"","sources":["../../../src/types/Zones/Zones.ts"],"names":[],"mappings":""}

package/lib/types/common/MapOptions.d.ts

@@ -0,0 +1,5 @@
+export type ShiftTarget = 'origin' | 'current';
+export interface MapOptions {
+    checkIsExisting?: boolean;
+    shiftTarget?: ShiftTarget;
+}

package/lib/types/common/MapOptions.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=MapOptions.js.map

package/lib/types/common/MapOptions.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"MapOptions.js","sourceRoot":"","sources":["../../../src/types/common/MapOptions.ts"],"names":[],"mappings":""}

package/lib/utilities/checkData2DFid.d.ts

@@ -0,0 +1,3 @@
+import { Data2D, Data2DFid } from 'cheminfo-types';
+export type Data2DFidComplete = Required<Data2DFid>;
+export declare function checkData2DFid(data: Data2D): asserts data is Data2DFidComplete;

package/lib/utilities/checkData2DFid.js

@@ -0,0 +1,10 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.checkData2DFid = void 0;
+function checkData2DFid(data) {
+    if (!('re' in data && 'im' in data)) {
+        throw new Error('imaginary (im) data should exists');
+    }
+}
+exports.checkData2DFid = checkData2DFid;
+//# sourceMappingURL=checkData2DFid.js.map

package/lib/utilities/checkData2DFid.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"checkData2DFid.js","sourceRoot":"","sources":["../../src/utilities/checkData2DFid.ts"],"names":[],"mappings":";;;AAGA,SAAgB,cAAc,CAC5B,IAAY;IAEZ,IAAI,CAAC,CAAC,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,CAAC,EAAE;QACnC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;KACtD;AACH,CAAC;AAND,wCAMC"}

package/lib/utilities/cloneData1D.d.ts

@@ -0,0 +1,6 @@
+import { Data1D } from '../types/Data1D';
+export declare function cloneData1D(datum: Data1D): {
+    x: Float64Array;
+    re: Float64Array;
+    im: Float64Array | null;
+};

package/lib/utilities/cloneData1D.js

@@ -0,0 +1,9 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.cloneData1D = void 0;
+function cloneData1D(datum) {
+    const { x, re, im } = datum || { x: [], re: [], im: [] };
+    return { x: x.slice(), re: re.slice(), im: im?.slice() || null };
+}
+exports.cloneData1D = cloneData1D;
+//# sourceMappingURL=cloneData1D.js.map

package/lib/utilities/cloneData1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"cloneData1D.js","sourceRoot":"","sources":["../../src/utilities/cloneData1D.ts"],"names":[],"mappings":";;;AAEA,SAAgB,WAAW,CAAC,KAAa;IACvC,MAAM,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,KAAK,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACzD,OAAO,EAAE,CAAC,EAAE,CAAC,CAAC,KAAK,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC,KAAK,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,KAAK,EAAE,IAAI,IAAI,EAAE,CAAC;AACnE,CAAC;AAHD,kCAGC"}

package/lib/utilities/cloneData2D.d.ts

@@ -0,0 +1,2 @@
+import { Data2D } from 'cheminfo-types';
+export declare function cloneData2D(data: Data2D): any;