nmr-processing 9.7.8 → 9.8.0

package/lib/assignment/utils/{getAssignment → generalAssignment}/formatData.js

@@ -3,8 +3,8 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.formatData = void 0;
 const isSpectraData1D_1 = require("./isSpectraData1D");
 function formatData(input = []) {
-    let inputClone = JSON.parse(JSON.stringify(input));
-    let spectra = [];
+    const inputClone = JSON.parse(JSON.stringify(input));
+    const spectra = [];
     for (const spectraData of inputClone) {
         const { id, info } = spectraData;
         if ((0, isSpectraData1D_1.isSpectraData1D)(spectraData)) {
@@ -25,13 +25,13 @@ exports.formatData = formatData;
 function rescaleIntegration(spectrum) {
     if (spectrum.info.nucleus !== '1H')
         return spectrum.ranges;
-    let totalIntegration = spectrum.ranges.reduce((total, range) => (range.integration ? total + range.integration : total), 0);
-    for (let range of spectrum.ranges) {
+    const totalIntegration = spectrum.ranges.reduce((total, range) => (range.integration ? total + range.integration : total), 0);
+    for (const range of spectrum.ranges) {
         if (range.integration) {
             range.integration *= 100 / totalIntegration;
             if (range.signals) {
                 const totalSignalIntegration = range.signals.reduce((total, signal) => signal.integration ? total + signal.integration : total, 0);
-                for (let signal of range.signals) {
+                for (const signal of range.signals) {
                     if (signal.integration) {
                         signal.integration *= range.integration / totalSignalIntegration;
                     }

package/lib/assignment/utils/generalAssignment/formatData.js.map

@@ -0,0 +1 @@
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package/lib/assignment/utils/generalAssignment/getIntegrationOfAttachedProtons.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getIntegrationOfAttachedProtons.js","sourceRoot":"","sources":["../../../../src/assignment/utils/generalAssignment/getIntegrationOfAttachedProtons.ts"],"names":[],"mappings":";;;AAIA,SAAgB,+BAA+B,CAC7C,MAAkC,EAClC,YAAoB;IAEpB,MAAM,EAAE,CAAC,EAAE,UAAU,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC,UAAU,CAAC;IACjD,IAAI,WAAW,GAAG,CAAC,CAAC;IACpB,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,WAAW,GAAG,YAAY,CAAC,KAAK,CAAC,CAAC;QACxC,WAAW,IAAI,MAAM,CAAC,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC;KAC/D;IACD,OAAO,WAAW,CAAC;AACrB,CAAC;AAXD,0EAWC"}

package/lib/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.d.ts

@@ -2,11 +2,9 @@ import type { Correlation, Link } from 'nmr-correlation';
 import { SpectraDataWithIds } from '../../nmrAssigment';
 export interface CorrelationWithIntegration extends Pick<Correlation, 'link' | 'atomType' | 'label' | 'attachment' | 'protonsCount'> {
     integration: number;
-    indirectLinks: Array<Link>;
-}
-export interface Targets {
-    [key: string]: CorrelationWithIntegration;
+    indirectLinks: Link[];
 }
+export type Targets = Record<string, CorrelationWithIntegration>;
 export interface TargetsByAtomType {
     H: Targets;
     C: Targets;

package/lib/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.js

@@ -12,7 +12,7 @@ function getTargetsAndCorrelations(spectra, options = {}) {
     const { values: correlations } = (0, nmr_correlation_1.buildCorrelationData)(spectraData, {
         tolerance,
     });
-    let targets = {};
+    const targets = {};
     for (const correlation of correlations) {
         if (correlation.pseudo)
             continue;

package/lib/assignment/utils/generalAssignment/getTargetsAndCorrelations.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getTargetsAndCorrelations.js","sourceRoot":"","sources":["../../../../src/assignment/utils/generalAssignment/getTargetsAndCorrelations.ts"],"names":[],"mappings":";;;AAAA,qDAAuD;AAKvD,6CAA0C;AAC1C,uFAAoF;AAoBpF,SAAgB,yBAAyB,CACvC,OAA6B,EAC7B,UAAe,EAAE;IAEjB,gFAAgF;IAChF,8DAA8D;IAE9D,MAAM,EAAE,SAAS,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,GAAG,OAAO,CAAC;IAErD,MAAM,WAAW,GAAG,IAAA,uBAAU,EAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,IAAA,sCAAoB,EAAC,WAAW,EAAE;QACjE,SAAS;KACV,CAAC,CAAC;IAEH,MAAM,OAAO,GAAQ,EAAE,CAAC;IACxB,KAAK,MAAM,WAAW,IAAI,YAAY,EAAE;QACtC,IAAI,WAAW,CAAC,MAAM;YAAE,SAAS;QACjC,MAAM,EAAE,EAAE,EAAE,QAAQ,EAAE,QAAQ,EAAE,GAAG,WAAW,CAAC;QAC/C,IAAI,CAAC,OAAO,CAAC,QAAQ,CAAC;YAAE,OAAO,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;QAC/C,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,GAAG,WAAW,CAAC;QAC1C,IAAI,QAAQ,KAAK,GAAG,EAAE;YACpB,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW;gBACrC,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC;SAC1C;aAAM;YACL,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW,GAAG,IAAA,iEAA+B,EACvE,WAAW,EACX,YAAY,CACb,CAAC;SACH;KACF;IAED,OAAO;QACL,OAAO;QACP,YAAY;KACb,CAAC;AACJ,CAAC;AAnCD,8DAmCC"}

package/lib/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.d.ts

@@ -6,7 +6,7 @@ import { AtomTypes } from './buildAssignments';
  * @param {*} correlations
  * @param {*} justAssign
  */
-declare function getWorkFlow(correlations: Values, justAssign?: Array<AtomTypes[]>): {
+declare function getWorkFlow(correlations: Values, justAssign?: AtomTypes[][]): {
     assignmentOrder: AtomTypes[][];
     experimentTypes: ExperimentTypes;
 };

package/lib/assignment/utils/generalAssignment/getWorkFlow.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getWorkFlow.js","sourceRoot":"","sources":["../../../../src/assignment/utils/generalAssignment/getWorkFlow.ts"],"names":[],"mappings":";;AAGA;;;;;GAKG;AAEH,SAAS,WAAW,CAAC,YAAoB,EAAE,aAA4B,EAAE;IACvE,MAAM,eAAe,GAAG,qBAAqB,CAAC,YAAY,CAAC,CAAC;IAE5D,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,eAAe,CAAC;IAE3C,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC,EAAE;QACzB,OAAO,EAAE,eAAe,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC;KACzD;IAED,MAAM,eAAe,GAAkB,EAAE,CAAC;IAE1C,IAAI,OAAO,EAAE;QACX,eAAe,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC;KACpC;SAAM;QACL,eAAe,CAAC,IAAI,CAClB,KAAK,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,KAAK,GAAG,IAAI,IAAI,KAAK,GAAG,CAAgB,CACpE,CAAC;KACH;IAED,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,CAAC;AAC9C,CAAC;AAED,kBAAe,WAAW,CAAC;AAS3B,SAAS,qBAAqB,CAAC,YAAoB;IACjD,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,WAAW,IAAI,YAAY,EAAE;QACtC,IAAI,cAAc,GAAW,WAAW,CAAC,cAAc,CAAC;QACxD,IAAI,cAAc,KAAK,IAAI,EAAE;YAC3B,cAAc,GAAG,GAAG,WAAW,CAAC,QAAQ,CAAC,WAAW,EAAE,EAAE,CAAC;SAC1D;QACD,IAAI,CAAC,KAAK,CAAC,QAAQ,CAAC,cAAc,CAAC,EAAE;YACnC,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;SAC5B;QACD,KAAK,MAAM,IAAI,IAAI,WAAW,CAAC,IAAI,EAAE;YACnC,cAAc,GAAG,IAAI,CAAC,cAAc,CAAC;YACrC,IAAI,cAAc,KAAK,IAAI,EAAE;gBAC3B,cAAc,GAAG,GAAG,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,EAAE,CAAC;aACtD;YACD,IAAI,CAAC,KAAK,CAAC,QAAQ,CAAC,cAAc,CAAC,EAAE;gBACnC,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;aAC5B;SACF;KACF;IAED,OAAO;QACL,KAAK;QACL,SAAS,EAAE,KAAK,CAAC,QAAQ,CAAC,GAAG,CAAC;QAC9B,SAAS,EAAE,KAAK,CAAC,QAAQ,CAAC,GAAG,CAAC;QAC9B,OAAO,EAAE,KAAK,CAAC,QAAQ,CAAC,MAAM,CAAC;KAChC,CAAC;AACJ,CAAC"}

package/lib/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.js

@@ -1,22 +1,22 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 function groupCarbonTargetByIntegrationZone(activeDomainOnTarget, targets, correlations) {
-    let targetID = activeDomainOnTarget[0];
-    let { H: attachments = [] } = targets[targetID].attachment;
-    let targetByIntegral = [
+    const targetID = activeDomainOnTarget[0];
+    const { H: attachments = [] } = targets[targetID].attachment;
+    const targetByIntegral = [
         { targetIDs: [targetID], attachments: new Set(attachments) },
     ];
     for (let i = 1; i < activeDomainOnTarget.length; i++) {
-        let targetID = activeDomainOnTarget[i];
-        let target = targets[targetID];
-        let { H: attachments = [] } = target.attachment;
+        const targetID = activeDomainOnTarget[i];
+        const target = targets[targetID];
+        const { H: attachments = [] } = target.attachment;
         let alone = true;
-        for (let group of targetByIntegral) {
+        for (const group of targetByIntegral) {
             const pertain = attachments.some((attachment) => group.attachments.has(attachment));
             if (pertain) {
                 alone = false;
                 group.targetIDs.push(targetID);
-                for (let attachment of attachments) {
+                for (const attachment of attachments) {
                     group.attachments.add(attachment);
                 }
                 break;

package/lib/assignment/utils/generalAssignment/groupCarbonTargetByIntegrationZone.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"groupCarbonTargetByIntegrationZone.js","sourceRoot":"","sources":["../../../../src/assignment/utils/generalAssignment/groupCarbonTargetByIntegrationZone.ts"],"names":[],"mappings":";;AAKA,SAAS,kCAAkC,CACzC,oBAA8B,EAC9B,OAAgB,EAChB,YAA0C;IAE1C,MAAM,QAAQ,GAAG,oBAAoB,CAAC,CAAC,CAAC,CAAC;IACzC,MAAM,EAAE,CAAC,EAAE,WAAW,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC,UAAU,CAAC;IAE7D,MAAM,gBAAgB,GAAG;QACvB,EAAE,SAAS,EAAE,CAAC,QAAQ,CAAC,EAAE,WAAW,EAAE,IAAI,GAAG,CAAS,WAAW,CAAC,EAAE;KACrE,CAAC;IAEF,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,oBAAoB,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACpD,MAAM,QAAQ,GAAG,oBAAoB,CAAC,CAAC,CAAC,CAAC;QACzC,MAAM,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QACjC,MAAM,EAAE,CAAC,EAAE,WAAW,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC,UAAU,CAAC;QAElD,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,MAAM,KAAK,IAAI,gBAAgB,EAAE;YACpC,MAAM,OAAO,GAAG,WAAW,CAAC,IAAI,CAAC,CAAC,UAAe,EAAE,EAAE,CACnD,KAAK,CAAC,WAAW,CAAC,GAAG,CAAC,UAAU,CAAC,CAClC,CAAC;YACF,IAAI,OAAO,EAAE;gBACX,KAAK,GAAG,KAAK,CAAC;gBACd,KAAK,CAAC,SAAS,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;gBAC/B,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;oBACpC,KAAK,CAAC,WAAW,CAAC,GAAG,CAAC,UAAU,CAAC,CAAC;iBACnC;gBACD,MAAM;aACP;SACF;QACD,IAAI,KAAK,EAAE;YACT,gBAAgB,CAAC,IAAI,CAAC;gBACpB,SAAS,EAAE,CAAC,QAAQ,CAAC;gBACrB,WAAW,EAAE,IAAI,GAAG,CAAS,WAAW,CAAC;aAC1C,CAAC,CAAC;SACJ;KACF;IACD,OAAO,gBAAgB,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;QAClC,QAAQ,EAAE,GAAG;QACb,SAAS,EAAE,CAAC,CAAC,SAAS;QACtB,WAAW,EAAE,YAAY;YACvB,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,KAAK,EAAE,EAAE;gBAC9C,OAAO,YAAY,CAAC,KAAK,CAAC,CAAC,WAAW,GAAG,GAAG,CAAC;YAC/C,CAAC,EAAE,CAAC,CAAC;YACP,CAAC,CAAC,CAAC;KACN,CAAC,CAAC,CAAC;AACN,CAAC;AAED,kBAAe,kCAAkC,CAAC"}

package/lib/assignment/utils/generalAssignment/isSpectraData1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"isSpectraData1D.js","sourceRoot":"","sources":["../../../../src/assignment/utils/generalAssignment/isSpectraData1D.ts"],"names":[],"mappings":";;;AAEA,SAAgB,eAAe,CAC7B,QAAqB;IAErB,OAAO,QAAQ,IAAI,QAAQ,CAAC;AAC9B,CAAC;AAJD,0CAIC"}

package/lib/assignment/utils/{getAssignment → generalAssignment}/partialScore.d.ts

@@ -1,9 +1,7 @@
 import { InfoByAtomType, Partial, PredictionsByAtomType, RestrictionByCS } from './buildAssignments';
 import { CorrelationWithIntegration, TargetsByAtomType } from './getTargetsAndCorrelations';
 export interface PartialScoreOptions {
-    diaIDPeerPossibleAssignment: {
-        [key: string]: string[];
-    };
+    diaIDPeerPossibleAssignment: Record<string, string[]>;
     restrictionByCS: RestrictionByCS;
     infoByAtomTypes: InfoByAtomType;
     correlations: CorrelationWithIntegration[];

package/lib/assignment/utils/{getAssignment → generalAssignment}/partialScore.js

@@ -11,8 +11,8 @@ function partialScore(partial, props) {
     const { tolerance: toleranceCS, useChemicalShiftScore } = restrictionByCS;
     let totalStarts = 0;
     let totalPartial = 0;
-    let partialInverse = {};
-    let activeDomainOnPrediction = {};
+    const partialInverse = {};
+    const activeDomainOnPrediction = {};
     const atomTypes = Object.keys(partial);
     for (const atomType of atomTypes) {
         let countStars = 0;
@@ -54,7 +54,7 @@ function partialScore(partial, props) {
             targetByIntegral.push(...(0, groupCarbonTargetByIntegrationZone_1.default)(activeDomainOnTarget[atomType], targets[atomType], correlations));
         }
         else {
-            for (let targetID of activeDomainOnTarget[atomType]) {
+            for (const targetID of activeDomainOnTarget[atomType]) {
                 targetByIntegral.push({
                     atomType,
                     targetIDs: [targetID],
@@ -68,8 +68,8 @@ function partialScore(partial, props) {
         if (integration === undefined || isNaN(integration))
             continue;
         let total = 0;
-        for (let targetID of group.targetIDs) {
-            let targetToSource = partialInverse[atomType][targetID];
+        for (const targetID of group.targetIDs) {
+            const targetToSource = partialInverse[atomType][targetID];
             for (const diaID of targetToSource) {
                 const { prediction, atomType: atomOfPrediction } = getPredictionByDiaID(diaID);
                 if (atomType === atomOfPrediction)
@@ -93,10 +93,10 @@ function partialScore(partial, props) {
                 const targetID = partialPeerAtomType[index];
                 if (targetID && targetID !== '*') {
                     count++;
-                    let diaID = diaIDPeerPossibleAssignment[atomType][index];
-                    let source = predictions[atomType][diaID];
-                    let target = targetsPeerAtomType[targetID];
-                    let error = toleranceCS[atomType];
+                    const diaID = diaIDPeerPossibleAssignment[atomType][index];
+                    const source = predictions[atomType][diaID];
+                    const target = targetsPeerAtomType[targetID];
+                    const error = toleranceCS[atomType];
                     // if (source.error) {
                     //   error = Math.max(source.error, toleranceCS);
                     // }
@@ -128,7 +128,7 @@ function partialScore(partial, props) {
     }
     let scoreOn2D = 0;
     if (howManyActived(activeDomainOnTarget) > 1) {
-        let andConstrains = {};
+        const andConstrains = {};
         let activeDomain = [];
         for (const atomType of Object.keys(activeDomainOnPrediction)) {
             activeDomain = activeDomain.concat(activeDomainOnPrediction[atomType].map((e) => ({ index: e, atomType })));
@@ -139,16 +139,16 @@ function partialScore(partial, props) {
             for (let j = i + 1; j < activeDomain.length; j++) {
                 const { atomType: atomTypeJ, index: indexJ } = activeDomain[j];
                 const predictionJ = predictions[atomTypeJ][diaIDPeerPossibleAssignment[atomTypeJ][indexJ]];
-                let pathLength = predictionI.pathLength[predictionJ.diaIDIndex];
-                let isPossible = pathLength < 5;
-                let partialI = partial[atomTypeI][indexI];
-                let partialJ = partial[atomTypeJ][indexJ];
+                const pathLength = predictionI.pathLength[predictionJ.diaIDIndex];
+                const isPossible = pathLength < 5;
+                const partialI = partial[atomTypeI][indexI];
+                const partialJ = partial[atomTypeJ][indexJ];
                 if (!partialI || !partialJ)
                     continue;
-                let keyOnTargertMap = partialI > partialJ
+                const keyOnTargertMap = partialI > partialJ
                     ? `${partialJ} ${partialI}`
                     : `${partialI} ${partialJ}`;
-                let areLinked = checkLinking({
+                const areLinked = checkLinking({
                     from: {
                         targetID: partialI,
                         atomType: atomTypeI,
@@ -158,7 +158,7 @@ function partialScore(partial, props) {
                         atomType: atomTypeJ,
                     },
                 }, targets);
-                let partialScore2D = isPossible
+                const partialScore2D = isPossible
                     ? areLinked
                         ? 1
                         : 0
@@ -171,7 +171,7 @@ function partialScore(partial, props) {
             }
         }
         let sumAnd = 0;
-        for (let key in andConstrains) {
+        for (const key in andConstrains) {
             sumAnd += andConstrains[key];
         }
         scoreOn2D =
@@ -189,8 +189,8 @@ function checkLinking(partials, correlations) {
     const { from, to } = partials;
     if (from.targetID === to.targetID)
         return true;
-    let correlationI = correlations[from.atomType][from.targetID];
-    let correlationJ = correlations[to.atomType][to.targetID];
+    const correlationI = correlations[from.atomType][from.targetID];
+    const correlationJ = correlations[to.atomType][to.targetID];
     for (const linkJ of correlationJ.link) {
         for (const link of correlationI.link) {
             if (link.signal.id === linkJ.signal.id)

package/lib/assignment/utils/generalAssignment/partialScore.js.map

@@ -0,0 +1 @@
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package/lib/assignment/utils/generalAssignment/searchIndices.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"searchIndices.js","sourceRoot":"","sources":["../../../../src/assignment/utils/generalAssignment/searchIndices.ts"],"names":[],"mappings":";;;AAEA,uDAAoD;AAEpD,SAAgB,aAAa,CAAC,QAAgB,EAAE,OAAsB;IACpE,KAAK,IAAI,aAAa,GAAG,CAAC,EAAE,aAAa,GAAG,OAAO,CAAC,MAAM,EAAE,aAAa,EAAE,EAAE;QAC3E,MAAM,QAAQ,GAAG,OAAO,CAAC,aAAa,CAAC,CAAC;QACxC,MAAM,IAAI,GAAG,IAAA,iCAAe,EAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,MAAM,CAAC,CAAC,CAAC,QAAQ,CAAC,KAAK,CAAC;QAC1E,KAAK,IAAI,YAAY,GAAG,CAAC,EAAE,YAAY,GAAG,IAAI,CAAC,MAAM,EAAE,YAAY,EAAE,EAAE;YACrE,MAAM,OAAO,GAAG,IAAI,CAAC,YAAY,CAAC,CAAC,OAAO,IAAI,EAAE,CAAC;YACjD,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,OAAO,CAAC,MAAM,EAAE,WAAW,EAAE,EAAE;gBACrE,IAAI,QAAQ,KAAK,OAAO,CAAC,WAAW,CAAC,CAAC,EAAE,EAAE;oBACxC,OAAO,EAAE,aAAa,EAAE,WAAW,EAAE,YAAY,EAAE,CAAC;iBACrD;aACF;SACF;KACF;IACD,MAAM,IAAI,KAAK,CAAC,8BAA8B,QAAQ,KAAK,CAAC,CAAC;AAC/D,CAAC;AAdD,sCAcC"}

package/lib/assignment/utils/{buildAssignments.d.ts → oneDimensionalAssignment/buildAssignments.d.ts}

@@ -1,5 +1,5 @@
 import TreeSet from 'ml-tree-set';
-import { Targets, NMRSignal1DWithAtomsAndDiaIDs } from '../get1HAssignments';
+import { Targets, NMRSignal1DWithAtomsAndDiaIDs } from '../../get1HAssignments';
 export interface RestrictionByCS1D {
     chemicalShiftRestriction: boolean;
     tolerance: number;
@@ -20,9 +20,7 @@ export interface Signals1DAssignment extends NMRSignal1DWithAtomsAndDiaIDs {
     allHydrogens: number;
     error?: number;
 }
-export interface Predictions1Dassignments {
-    [key: string]: Signals1DAssignment;
-}
+export type Predictions1Dassignments = Record<string, Signals1DAssignment>;
 export interface StoreAssignments {
     solutions: TreeSet;
     nSolutions: number;

package/lib/assignment/utils/{buildAssignments.js → oneDimensionalAssignment/buildAssignments.js}

@@ -17,9 +17,9 @@ async function buildAssignments(props) {
         solutions: new ml_tree_set_1.default(comparator),
         nSolutions: 0,
     };
-    let nSources = joinedSignals.length;
+    const nSources = joinedSignals.length;
     const predictions = {};
-    for (let prediction of joinedSignals) {
+    for (const prediction of joinedSignals) {
         const diaID = prediction.diaIDs[0];
         const index = prediction.atoms[0];
         predictions[diaID] = {
@@ -39,7 +39,7 @@ async function buildAssignments(props) {
         targets,
     });
     const diaIDPeerPossibleAssignment = Object.keys(possibleAssignmentMap);
-    let partial = fillPartial(nSources);
+    const partial = fillPartial(nSources);
     store = {
         solutions: new ml_tree_set_1.default(comparator),
         nSolutions: 0,
@@ -68,7 +68,7 @@ async function buildAssignments(props) {
         const { assignment, score } = solution;
         const currentAssignment = JSON.parse(JSON.stringify(targets));
         for (let i = 0; i < assignment.length; i++) {
-            let range = currentAssignment[assignment[i]];
+            const range = currentAssignment[assignment[i]];
             if (!range.diaIDs)
                 range.diaIDs = [];
             if (assignment[i])

package/lib/assignment/utils/oneDimensionalAssignment/buildAssignments.js.map

@@ -0,0 +1 @@
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package/lib/assignment/utils/{createMapPossibleAssignments.d.ts → oneDimensionalAssignment/createMapPossibleAssignments.d.ts}

@@ -1,5 +1,5 @@
-import { MakeMandatory } from '../../utilities/MakeMandatory';
-import type { Targets } from '../get1HAssignments';
+import { MakeMandatory } from '../../../utilities/MakeMandatory';
+import type { Targets } from '../../get1HAssignments';
 import type { RestrictionByCS1D, Predictions1Dassignments } from './buildAssignments';
 type RestrictionByCSMandatory = MakeMandatory<RestrictionByCS1D, 'chemicalShiftRestriction' | 'tolerance' | 'useChemicalShiftScore'>;
 interface CreateMapPossibleAssignments {
@@ -8,8 +8,6 @@ interface CreateMapPossibleAssignments {
     targets: Targets;
     useIntegrationRestriction: boolean;
 }
-export interface PossibleAssignmentMap {
-    [key: string]: string[];
-}
+export type PossibleAssignmentMap = Record<string, string[]>;
 export declare function createMapPossibleAssignments(props: CreateMapPossibleAssignments): PossibleAssignmentMap;
 export {};

package/lib/assignment/utils/{createMapPossibleAssignments.js → oneDimensionalAssignment/createMapPossibleAssignments.js}

@@ -4,16 +4,16 @@ exports.createMapPossibleAssignments = void 0;
 function createMapPossibleAssignments(props) {
     const { restrictionByCS, predictions, targets, useIntegrationRestriction } = props;
     const { tolerance: toleranceCS, chemicalShiftRestriction } = restrictionByCS;
-    let errorAbs = Math.abs(toleranceCS);
+    const errorAbs = Math.abs(toleranceCS);
     const expandMap = {};
     for (const diaID in predictions) {
-        let prediction = predictions[diaID];
+        const prediction = predictions[diaID];
         if (prediction.error)
             prediction.error = Math.abs(prediction.error);
         expandMap[diaID] = [];
         if (targets) {
             for (const targetID in targets) {
-                let target = targets[targetID];
+                const target = targets[targetID];
                 const { nbAtoms } = prediction;
                 const { integration } = target;
                 const couldBeAssigned = useIntegrationRestriction
@@ -35,7 +35,7 @@ function createMapPossibleAssignments(props) {
                         const delta = target.signals && target.signals.length > 0
                             ? target.signals[0].delta
                             : (target.to + target.from) / 2;
-                        let distAfterLimit = Math.abs(prediction.delta - delta - errorAbs);
+                        const distAfterLimit = Math.abs(prediction.delta - delta - errorAbs);
                         if (distAfterLimit < 4 * errorAbs) {
                             expandMap[diaID].push(targetID);
                         }

package/lib/assignment/utils/oneDimensionalAssignment/createMapPossibleAssignments.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/oneDimensionalAssignment/createMapPossibleAssignments.ts"],"names":[],"mappings":";;;AAqBA,SAAgB,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,MAAM,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACvC,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,MAAM,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACtC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,MAAM,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBACjC,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,MAAM,cAAc,GAAG,IAAI,CAAC,GAAG,CAC7B,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CACpC,CAAC;wBACF,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAzDD,oEAyDC"}

package/lib/assignment/utils/{exploreTreeRec.d.ts → oneDimensionalAssignment/exploreTreeRec.d.ts}

@@ -1,4 +1,4 @@
-import type { Targets } from '../get1HAssignments';
+import type { Targets } from '../../get1HAssignments';
 import type { RestrictionByCS1D, StoreAssignments, Predictions1Dassignments } from './buildAssignments';
 import type { PossibleAssignmentMap } from './createMapPossibleAssignments';
 export interface ExploreTreeRecProps {

package/lib/assignment/utils/{exploreTreeRec.js → oneDimensionalAssignment/exploreTreeRec.js}

@@ -10,9 +10,9 @@ function exploreTreeRec(props, currentIndex, partial, store) {
     }
     const diaID = diaIDPeerPossibleAssignment[currentIndex];
     const possibleAssignments = possibleAssignmentMap[diaID];
-    for (let targetID of possibleAssignments) {
+    for (const targetID of possibleAssignments) {
         partial[currentIndex] = targetID;
-        let score = (0, partialScore_1.partialScore)(partial, {
+        const score = (0, partialScore_1.partialScore)(partial, {
             useIntegrationRestriction,
             diaIDPeerPossibleAssignment,
             nbAllowedUnAssigned,
@@ -49,12 +49,11 @@ function exploreTreeRec(props, currentIndex, partial, store) {
 }
 exports.exploreTreeRec = exploreTreeRec;
 function addSolution(store, props) {
-    let { score, maxSolutions, partial, predictions } = props;
-    score /= doubleAssignmentPenalty(partial, predictions);
+    const { score, maxSolutions, partial, predictions } = props;
     store.nSolutions++;
-    let solution = {
+    const solution = {
         assignment: JSON.parse(JSON.stringify(partial)),
-        score,
+        score: score / doubleAssignmentPenalty(partial, predictions),
     };
     if (store.nSolutions >= maxSolutions) {
         if (solution.score > store.solutions.last().score) {
@@ -69,8 +68,8 @@ function addSolution(store, props) {
 }
 function doubleAssignmentPenalty(partial, predictions) {
     const nbSources = Object.keys(predictions).length;
-    let assignments = new Set(partial);
-    let nbDoubleAssignment = nbSources - assignments.size;
+    const assignments = new Set(partial);
+    const nbDoubleAssignment = nbSources - assignments.size;
     return nbDoubleAssignment > 0 ? 2 * nbDoubleAssignment : 1;
 }
 //# sourceMappingURL=exploreTreeRec.js.map

package/lib/assignment/utils/oneDimensionalAssignment/exploreTreeRec.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"exploreTreeRec.js","sourceRoot":"","sources":["../../../../src/assignment/utils/oneDimensionalAssignment/exploreTreeRec.ts"],"names":[],"mappings":";;;AAQA,iDAA8C;AAgB9C,SAAgB,cAAc,CAC5B,KAA0B,EAC1B,YAAoB,EACpB,OAA6B,EAC7B,KAAuB;IAEvB,MAAM,EACJ,QAAQ,EACR,eAAe,EACf,OAAO,EACP,SAAS,EACT,YAAY,EACZ,OAAO,EACP,WAAW,EACX,eAAe,EACf,mBAAmB,EACnB,qBAAqB,EACrB,yBAAyB,EACzB,2BAA2B,GAC5B,GAAG,KAAK,CAAC;IAEV,IAAI,IAAI,CAAC,GAAG,EAAE,GAAG,SAAS,GAAG,OAAO,EAAE;QACpC,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QAC7B,OAAO,KAAK,CAAC;KACd;IAED,MAAM,KAAK,GAAG,2BAA2B,CAAC,YAAY,CAAC,CAAC;IACxD,MAAM,mBAAmB,GAAG,qBAAqB,CAAC,KAAK,CAAC,CAAC;IACzD,KAAK,MAAM,QAAQ,IAAI,mBAAmB,EAAE;QAC1C,OAAO,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC;QACjC,MAAM,KAAK,GAAG,IAAA,2BAAY,EAAC,OAAO,EAAE;YAClC,yBAAyB;YACzB,2BAA2B;YAC3B,mBAAmB;YACnB,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,IAAI,KAAK,KAAK,CAAC,EAAE;YACf,IAAI,QAAQ,KAAK,GAAG,EAAE;gBACpB,OAAO,CAAC,YAAY,CAAC,GAAG,IAAI,CAAC;aAC9B;YACD,SAAS;SACV;QAED,IAAI,YAAY,KAAK,QAAQ,GAAG,CAAC,IAAI,KAAK,IAAI,eAAe,EAAE;YAC7D,WAAW,CAAC,KAAK,EAAE,EAAE,WAAW,EAAE,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,CAAC,CAAC;SACnE;aAAM,IAAI,YAAY,GAAG,QAAQ,GAAG,CAAC,EAAE;YACtC,cAAc,CACZ;gBACE,QAAQ;gBACR,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,YAAY;gBACZ,OAAO;gBACP,WAAW;gBACX,eAAe;gBACf,mBAAmB;gBACnB,qBAAqB;gBACrB,yBAAyB;gBACzB,2BAA2B;aAC5B,EACD,YAAY,GAAG,CAAC,EAChB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,EACnC,KAAK,CACN,CAAC;SACH;KACF;AACH,CAAC;AAtED,wCAsEC;AAcD,SAAS,WAAW,CAAC,KAAuB,EAAE,KAAuB;IACnE,MAAM,EAAE,KAAK,EAAE,YAAY,EAAE,OAAO,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC5D,KAAK,CAAC,UAAU,EAAE,CAAC;IACnB,MAAM,QAAQ,GAAuB;QACnC,UAAU,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;QAC/C,KAAK,EAAE,KAAK,GAAG,uBAAuB,CAAC,OAAO,EAAE,WAAW,CAAC;KAC7D,CAAC;IAEF,IAAI,KAAK,CAAC,UAAU,IAAI,YAAY,EAAE;QACpC,IAAI,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,KAAK,EAAE;YACjD,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE,CAAC;YAC3B,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;SAC/B;KACF;SAAM;QACL,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;QAC9B,KAAK,CAAC,UAAU,EAAE,CAAC;KACpB;AACH,CAAC;AAED,SAAS,uBAAuB,CAC9B,OAA6B,EAC7B,WAAqC;IAErC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC;IAClD,MAAM,WAAW,GAAG,IAAI,GAAG,CAAC,OAAO,CAAC,CAAC;IACrC,MAAM,kBAAkB,GAAG,SAAS,GAAG,WAAW,CAAC,IAAI,CAAC;IACxD,OAAO,kBAAkB,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC;AAC7D,CAAC"}

package/lib/assignment/utils/{partialScore.d.ts → oneDimensionalAssignment/partialScore.d.ts}

@@ -1,4 +1,4 @@
-import { Targets } from '../get1HAssignments';
+import { Targets } from '../../get1HAssignments';
 import type { Predictions1Dassignments, RestrictionByCS1D } from './buildAssignments';
 interface PartialScoreOptions {
     restrictionByCS: RestrictionByCS1D;

package/lib/assignment/utils/{partialScore.js → oneDimensionalAssignment/partialScore.js}

@@ -5,9 +5,9 @@ function partialScore(partial, options) {
     const { useIntegrationRestriction, diaIDPeerPossibleAssignment, nbAllowedUnAssigned, restrictionByCS, predictions, targets, } = options;
     const { useChemicalShiftScore } = restrictionByCS;
     let countStars = 0;
-    let totalPartial = partial.length;
-    let partialInverse = {};
-    let activeDomainOnPrediction = [];
+    const totalPartial = partial.length;
+    const partialInverse = {};
+    const activeDomainOnPrediction = [];
     for (let i = 0; i < partial.length; i++) {
         const targetID = partial[i];
         if (targetID && targetID !== '*') {
@@ -27,8 +27,8 @@ function partialScore(partial, options) {
         return 0;
     }
     if (useIntegrationRestriction) {
-        for (let targetID of activeDomainOnTarget) {
-            let targetToSource = partialInverse[targetID];
+        for (const targetID of activeDomainOnTarget) {
+            const targetToSource = partialInverse[targetID];
             let total = 0;
             for (const diaID of targetToSource) {
                 const prediction = predictions[diaID];
@@ -41,7 +41,7 @@ function partialScore(partial, options) {
         }
     }
     //chemical shift score
-    let chemicalShiftScore = useChemicalShiftScore
+    const chemicalShiftScore = useChemicalShiftScore
         ? chemicalShiftScoring(partial, options)
         : 1;
     const penaltyByStarts = countStars / totalPartial;
@@ -57,9 +57,9 @@ function chemicalShiftScoring(partial, options) {
         const targetID = partial[index];
         if (targetID && targetID !== '*') {
             count++;
-            let diaID = diaIDPeerPossibleAssignment[index];
-            let source = predictions[diaID];
-            let target = targets[targetID];
+            const diaID = diaIDPeerPossibleAssignment[index];
+            const source = predictions[diaID];
+            const target = targets[targetID];
             let error = tolerance;
             if (source.error) {
                 error = Math.max(source.error, tolerance);

package/lib/assignment/utils/oneDimensionalAssignment/partialScore.js.map

@@ -0,0 +1 @@
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package/lib/constants/SignalsKinds.d.ts

@@ -1,7 +1,7 @@
-export declare const SignalKinds: {
+export declare const SignalKinds: Array<{
     label: string;
     value: string;
-}[];
+}>;
 export declare const SignalKindsToInclude: string[];
 export declare const DatumKind: {
     signal: string;

package/lib/constants/SignalsKinds.js.map

@@ -1 +1 @@
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package/lib/constants/couplingValues.d.ts

@@ -1,3 +1 @@
-export declare const couplingValues: {
-    [key: string]: number;
-};
+export declare const couplingValues: Record<string, number>;

package/lib/constants/couplingValues.js.map

@@ -1 +1 @@
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+{"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAE9D,MAAM,MAAM,GAA2B,EAAE,CAAC;AAC1C,KAAK,MAAM,EAAE,KAAK,EAAE,YAAY,EAAE,KAAK,EAAE,IAAI,2CAAoB,EAAE;IACjE,IAAI,YAAY;QAAE,MAAM,CAAC,KAAK,CAAC,GAAG,YAAY,GAAG,CAAC,CAAC;IACnD,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,IAAI,YAAY;YAAE,MAAM,CAAC,IAAI,CAAC,GAAG,YAAY,GAAG,CAAC,CAAC;KACnD;CACF;AACY,QAAA,cAAc,GAAG,MAAM,CAAC"}

package/lib/constants/degreeToRadians.d.ts

@@ -0,0 +1 @@
+export declare const degreeToRadians: number;

package/lib/constants/degreeToRadians.js

@@ -0,0 +1,5 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.degreeToRadians = void 0;
+exports.degreeToRadians = Math.PI / 180;
+//# sourceMappingURL=degreeToRadians.js.map

package/lib/constants/degreeToRadians.js.map

@@ -0,0 +1 @@
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