nmr-correlation
Advanced tools
Comparing version 2.1.2 to 2.1.3
| # Changelog | ||
| ### [2.1.3](https://www.github.com/cheminfo/nmr-correlation/compare/v2.1.2...v2.1.3) (2021-10-22) | ||
| ### Bug Fixes | ||
| * wrong proton equivalence count when it is multiple assigned ([c10fb31](https://www.github.com/cheminfo/nmr-correlation/commit/c10fb31374b805f5529a11dcbc1e0282f62f8373)) | ||
| ### [2.1.2](https://www.github.com/cheminfo/nmr-correlation/compare/v2.1.1...v2.1.2) (2021-10-15) | ||
@@ -4,0 +11,0 @@ |
| import { buildLink } from '../correlation/buildLink'; | ||
| import { removeLink } from '../correlation/removeLink'; | ||
| import { checkMatch } from '../general/checkMatch'; | ||
@@ -16,22 +15,4 @@ import { findCorrelationBySignalID } from '../general/findCorrelationBySignalID'; | ||
| export function addFromData(correlations, signals1D, signals2D, tolerance) { | ||
| const previousSettingsPerSignal = []; | ||
| // remove previous set links from 2D, but not pseudo links or edited (moved) links; | ||
| // and store manual edited settings for each signal to restore it later, because it could be the first and | ||
| // thus representative link for a newly attached correlation | ||
| correlations.forEach((correlation) => { | ||
| const linksToRemove = correlation.link.filter((link) => { | ||
| var _a; | ||
| previousSettingsPerSignal.push({ | ||
| signalID: link.signal.id, | ||
| axis: link.axis, | ||
| equivalence: correlation.equivalence, | ||
| hybridization: correlation.hybridization, | ||
| protonsCount: correlation.protonsCount, | ||
| edited: correlation.edited, | ||
| }); | ||
| return link.pseudo === false && ((_a = link.edited) === null || _a === void 0 ? void 0 : _a.moved) !== true; | ||
| }); | ||
| linksToRemove.forEach((link) => removeLink(correlation, link.id)); | ||
| }); | ||
| correlations = correlations.filter((correlation) => correlation.link.length > 0); | ||
| // remove non-pseudo correlation objects without links | ||
| correlations = correlations.filter((correlation) => correlation.link.length > 0 || correlation.pseudo === true); | ||
| // add from 1D data | ||
@@ -94,20 +75,4 @@ Object.keys(signals1D).forEach((atomType) => { | ||
| })); | ||
| // restore previously and manually set properties | ||
| correlations.forEach((correlation) => { | ||
| const previousSettings = previousSettingsPerSignal.find((setting) => { | ||
| const link = correlation.link[0]; | ||
| return setting.signalID === link.signal.id && setting.axis === link.axis; | ||
| }); | ||
| if (previousSettings) { | ||
| correlation.equivalence = previousSettings.equivalence; | ||
| correlation.hybridization = previousSettings.hybridization; | ||
| correlation.protonsCount = previousSettings.protonsCount; | ||
| correlation.edited = { | ||
| ...correlation.edited, | ||
| ...previousSettings.edited, | ||
| }; | ||
| } | ||
| }); | ||
| return correlations; | ||
| } | ||
| //# 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| ||
| //# sourceMappingURL=data:application/json;base64,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 |
@@ -31,3 +31,3 @@ import { setProtonsCountFromData } from '../protonsCount/setProtonsCountFromData'; | ||
| // in case an external movement has led to en empty link array within a correlation | ||
| _correlations = _correlations.filter((correlation) => correlation.link.length > 0); | ||
| _correlations = _correlations.filter((correlation) => correlation.link.length > 0 || correlation.pseudo === true); | ||
| } | ||
@@ -48,2 +48,2 @@ // set the number of attached protons via DEPT or edited HSQC | ||
| } | ||
| //# sourceMappingURL=data:application/json;base64,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 | ||
| //# sourceMappingURL=data:application/json;base64,eyJ2ZXJzaW9uIjozLCJmaWxlIjoiYnVpbGRWYWx1ZXMuanMiLCJzb3VyY2VSb290IjoiIiwic291cmNlcyI6WyIuLi8uLi8uLi9zcmMvdXRpbGl0aWVzL2J1aWxkL2J1aWxkVmFsdWVzLnRzIl0sIm5hbWVzIjpbXSwibWFwcGluZ3MiOiJBQUlBLE9BQU8sRUFBRSx1QkFBdUIsRUFBRSxNQUFNLHlDQUF5QyxDQUFDO0FBQ2xGLE9BQU8sRUFBRSxVQUFVLEVBQUUsTUFBTSx1QkFBdUIsQ0FBQztBQUVuRCxPQUFPLEVBQUUsV0FBVyxFQUFFLE1BQU0sZUFBZSxDQUFDO0FBQzVDLE9BQU8sRUFBRSx3QkFBd0IsRUFBRSxNQUFNLG1DQUFtQyxDQUFDO0FBQzdFLE9BQU8sRUFBRSwyQ0FBMkMsRUFBRSxNQUFNLCtDQUErQyxDQUFDO0FBQzVHLE9BQU8sRUFBRSxtQ0FBbUMsRUFBRSxNQUFNLHVDQUF1QyxDQUFDO0FBQzVGLE9BQU8sRUFBRSxTQUFTLEVBQUUsTUFBTSxhQUFhLENBQUM7QUFDeEMsT0FBTyxFQUFFLFVBQVUsRUFBRSxNQUFNLGNBQWMsQ0FBQztBQUMxQyxPQUFPLEVBQUUsZ0JBQWdCLEVBQUUsTUFBTSxvQkFBb0IsQ0FBQztBQUV0RDs7Ozs7OztHQU9HO0FBQ0gsTUFBTSxVQUFVLFdBQVcsQ0FBQyxPQUFnQixFQUFFLE9BQWdCO0lBQzVELE1BQU0sRUFBRSxTQUFTLEdBQUcsRUFBRSxFQUFFLEVBQUUsR0FBRyxFQUFFLEVBQUUsTUFBTSxFQUFFLFVBQVUsR0FBRyxFQUFFLEVBQUUsR0FBRyxPQUFPLENBQUM7SUFDckUsTUFBTSxPQUFPLEdBQXNCLFVBQVUsQ0FBQyxPQUFPLENBQUMsQ0FBQztJQUV2RCxJQUFJLGFBQWEsR0FBRyxVQUFVLENBQUMsQ0FBQyxDQUFDLFVBQVUsQ0FBQyxLQUFLLEVBQUUsQ0FBQyxDQUFDLENBQUMsRUFBRSxDQUFDO0lBRXpELElBQUksT0FBTyxDQUFDLGNBQWMsS0FBSyxJQUFJLEVBQUU7UUFDbkMscUNBQXFDO1FBQ3JDLGFBQWEsR0FBRywyQ0FBMkMsQ0FDekQsYUFBYSxFQUNiLE9BQU8sQ0FBQyxTQUFTLEVBQ2pCLE9BQU8sQ0FBQyxTQUFTLENBQ2xCLENBQUM7UUFDRiwwRUFBMEU7UUFDMUUsd0VBQXdFO1FBQ3hFLGFBQWEsR0FBRyxXQUFXLENBQ3pCLGFBQWEsRUFDYixPQUFPLENBQUMsU0FBUyxFQUNqQixPQUFPLENBQUMsU0FBUyxFQUNqQixTQUFTLENBQ1YsQ0FBQztLQUNIO1NBQU07UUFDTCxtRkFBbUY7UUFDbkYsYUFBYSxHQUFHLGFBQWEsQ0FBQyxNQUFNLENBQ2xDLENBQUMsV0FBVyxFQUFFLEVBQUUsQ0FDZCxXQUFXLENBQUMsSUFBSSxDQUFDLE1BQU0sR0FBRyxDQUFDLElBQUksV0FBVyxDQUFDLE1BQU0sS0FBSyxJQUFJLENBQzdELENBQUM7S0FDSDtJQUNELDZEQUE2RDtJQUM3RCxhQUFhLEdBQUcsdUJBQXVCLENBQ3JDLGFBQWEsRUFDYixPQUFPLENBQUMsV0FBVyxFQUNuQixPQUFPLENBQUMsU0FBUyxFQUNqQixTQUFTLENBQ1YsQ0FBQztJQUNGLG9DQUFvQztJQUNwQyxhQUFhLEdBQUcsZ0JBQWdCLENBQUMsYUFBYSxDQUFDLENBQUM7SUFDaEQscUVBQXFFO0lBQ3JFLFVBQVUsQ0FBQyxhQUFhLENBQUMsQ0FBQztJQUMxQixtQ0FBbUM7SUFDbkMsbUNBQW1DLENBQUMsYUFBYSxDQUFDLENBQUM7SUFDbkQsNEJBQTRCO0lBQzVCLGFBQWEsR0FBRyx3QkFBd0IsQ0FBQyxhQUFhLEVBQUUsRUFBRSxDQUFDLENBQUM7SUFDNUQsYUFBYTtJQUNiLFNBQVMsQ0FBQyxhQUFhLENBQUMsQ0FBQztJQUV6QixPQUFPLGFBQWEsQ0FBQztBQUN2QixDQUFDIn0= |
@@ -24,2 +24,8 @@ import { addAttachment } from '../correlation/addAttachment'; | ||
| } | ||
| // set previously set equivalences of protons to 0 | ||
| for (const correlation of correlations) { | ||
| if (correlation.atomType === 'H') { | ||
| correlation.equivalence = 0; | ||
| } | ||
| } | ||
| // reset previously set proton equivalences and set new ones | ||
@@ -41,8 +47,14 @@ // check heavy atoms with an unambiguous protons count | ||
| for (const attachedProtonIndex of correlation.attachment.H) { | ||
| correlations[attachedProtonIndex].equivalence = sharedEquivalences; | ||
| correlations[attachedProtonIndex].equivalence += sharedEquivalences; | ||
| } | ||
| } | ||
| } | ||
| // set unchanged equivalence of protons back to 1 | ||
| for (const correlation of correlations) { | ||
| if (correlation.atomType === 'H' && correlation.equivalence === 0) { | ||
| correlation.equivalence = 1; | ||
| } | ||
| } | ||
| return correlations; | ||
| } | ||
| //# sourceMappingURL=data:application/json;base64,eyJ2ZXJzaW9uIjozLCJmaWxlIjoic2V0QXR0YWNobWVudHNBbmRQcm90b25FcXVpdmFsZW5jZXMuanMiLCJzb3VyY2VSb290IjoiIiwic291cmNlcyI6WyIuLi8uLi8uLi9zcmMvdXRpbGl0aWVzL2J1aWxkL3NldEF0dGFjaG1lbnRzQW5kUHJvdG9uRXF1aXZhbGVuY2VzLnRzIl0sIm5hbWVzIjpbXSwibWFwcGluZ3MiOiJBQUNBLE9BQU8sRUFBRSxhQUFhLEVBQUUsTUFBTSw4QkFBOEIsQ0FBQztBQUM3RCxPQUFPLEVBQUUscUJBQXFCLEVBQUUsTUFBTSxzQ0FBc0MsQ0FBQztBQUM3RSxPQUFPLEVBQUUsaUJBQWlCLEVBQUUsTUFBTSxrQ0FBa0MsQ0FBQztBQUVyRTs7Ozs7R0FLRztBQUNILE1BQU0sVUFBVSxtQ0FBbUMsQ0FDakQsWUFBb0I7SUFFcEIsaUZBQWlGO0lBQ2pGLEtBQUssTUFBTSxXQUFXLElBQUksWUFBWSxFQUFFO1FBQ3RDLGtDQUFrQztRQUNsQyxpQkFBaUIsQ0FBQyxXQUFXLENBQUMsQ0FBQztRQUMvQixrQkFBa0I7UUFDbEIsTUFBTSxhQUFhLEdBQUcsV0FBVyxDQUFDLElBQUksQ0FBQyxNQUFNLENBQzNDLENBQUMsSUFBSSxFQUFFLEVBQUUsQ0FDUCxJQUFJLENBQUMsY0FBYyxLQUFLLE1BQU0sSUFBSSxJQUFJLENBQUMsY0FBYyxLQUFLLE1BQU0sQ0FDbkUsQ0FBQztRQUVGLEtBQUssTUFBTSxJQUFJLElBQUksYUFBYSxFQUFFO1lBQ2hDLE1BQU0sYUFBYSxHQUFHLElBQUksQ0FBQyxRQUFRLENBQUMsSUFBSSxDQUFDLElBQUksS0FBSyxHQUFHLENBQUMsQ0FBQyxDQUFDLENBQUMsQ0FBQyxDQUFDLENBQUMsQ0FBQyxDQUFDLENBQUM7WUFDL0QsS0FBSyxJQUFJLFVBQVUsSUFBSSxJQUFJLENBQUMsS0FBSyxFQUFFO2dCQUNqQyxhQUFhLENBQUMsV0FBVyxFQUFFLGFBQWEsRUFBRSxVQUFVLENBQUMsQ0FBQzthQUN2RDtTQUNGO0tBQ0Y7SUFDRCw0REFBNEQ7SUFDNUQsc0RBQXNEO0lBQ3RELEtBQUssTUFBTSxXQUFXLElBQUksWUFBWSxFQUFFO1FBQ3RDLElBQ0UsV0FBVyxDQUFDLFFBQVEsS0FBSyxHQUFHO1lBQzVCLFdBQVcsQ0FBQyxZQUFZLENBQUMsTUFBTSxLQUFLLENBQUM7WUFDckMscUJBQXFCLENBQUMsV0FBVyxFQUFFLEdBQUcsQ0FBQyxFQUN2QztZQUNBLE1BQU0sRUFBRSxXQUFXLEVBQUUsWUFBWSxFQUFFLEdBQUcsV0FBVyxDQUFDO1lBRWxELElBQUksWUFBWSxHQUFHLENBQUMsQ0FBQztZQUNyQixJQUFJLFlBQVksQ0FBQyxDQUFDLENBQUMsS0FBSyxDQUFDLEVBQUU7Z0JBQ3pCLFlBQVksR0FBRyxDQUFDLENBQUM7YUFDbEI7aUJBQU0sSUFBSSxZQUFZLENBQUMsQ0FBQyxDQUFDLEtBQUssQ0FBQyxFQUFFO2dCQUNoQyxZQUFZLEdBQUcsQ0FBQyxDQUFDO2FBQ2xCO1lBQ0QsTUFBTSxrQkFBa0IsR0FDdEIsQ0FBQyxXQUFXLEdBQUcsWUFBWSxDQUFDLEdBQUcsV0FBVyxDQUFDLFVBQVUsQ0FBQyxDQUFDLENBQUMsTUFBTSxDQUFDO1lBRWpFLEtBQUssTUFBTSxtQkFBbUIsSUFBSSxXQUFXLENBQUMsVUFBVSxDQUFDLENBQUMsRUFBRTtnQkFDMUQsWUFBWSxDQUFDLG1CQUFtQixDQUFDLENBQUMsV0FBVyxHQUFHLGtCQUFrQixDQUFDO2FBQ3BFO1NBQ0Y7S0FDRjtJQUVELE9BQU8sWUFBWSxDQUFDO0FBQ3RCLENBQUMifQ== | ||
| //# sourceMappingURL=data:application/json;base64,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 |
@@ -5,3 +5,2 @@ "use strict"; | ||
| const buildLink_1 = require("../correlation/buildLink"); | ||
| const removeLink_1 = require("../correlation/removeLink"); | ||
| const checkMatch_1 = require("../general/checkMatch"); | ||
@@ -20,22 +19,4 @@ const findCorrelationBySignalID_1 = require("../general/findCorrelationBySignalID"); | ||
| function addFromData(correlations, signals1D, signals2D, tolerance) { | ||
| const previousSettingsPerSignal = []; | ||
| // remove previous set links from 2D, but not pseudo links or edited (moved) links; | ||
| // and store manual edited settings for each signal to restore it later, because it could be the first and | ||
| // thus representative link for a newly attached correlation | ||
| correlations.forEach((correlation) => { | ||
| const linksToRemove = correlation.link.filter((link) => { | ||
| var _a; | ||
| previousSettingsPerSignal.push({ | ||
| signalID: link.signal.id, | ||
| axis: link.axis, | ||
| equivalence: correlation.equivalence, | ||
| hybridization: correlation.hybridization, | ||
| protonsCount: correlation.protonsCount, | ||
| edited: correlation.edited, | ||
| }); | ||
| return link.pseudo === false && ((_a = link.edited) === null || _a === void 0 ? void 0 : _a.moved) !== true; | ||
| }); | ||
| linksToRemove.forEach((link) => (0, removeLink_1.removeLink)(correlation, link.id)); | ||
| }); | ||
| correlations = correlations.filter((correlation) => correlation.link.length > 0); | ||
| // remove non-pseudo correlation objects without links | ||
| correlations = correlations.filter((correlation) => correlation.link.length > 0 || correlation.pseudo === true); | ||
| // add from 1D data | ||
@@ -98,21 +79,5 @@ Object.keys(signals1D).forEach((atomType) => { | ||
| })); | ||
| // restore previously and manually set properties | ||
| correlations.forEach((correlation) => { | ||
| const previousSettings = previousSettingsPerSignal.find((setting) => { | ||
| const link = correlation.link[0]; | ||
| return setting.signalID === link.signal.id && setting.axis === link.axis; | ||
| }); | ||
| if (previousSettings) { | ||
| correlation.equivalence = previousSettings.equivalence; | ||
| correlation.hybridization = previousSettings.hybridization; | ||
| correlation.protonsCount = previousSettings.protonsCount; | ||
| correlation.edited = { | ||
| ...correlation.edited, | ||
| ...previousSettings.edited, | ||
| }; | ||
| } | ||
| }); | ||
| return correlations; | ||
| } | ||
| exports.addFromData = addFromData; | ||
| //# sourceMappingURL=data:application/json;base64,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 | ||
| //# sourceMappingURL=data:application/json;base64,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 |
@@ -34,3 +34,3 @@ "use strict"; | ||
| // in case an external movement has led to en empty link array within a correlation | ||
| _correlations = _correlations.filter((correlation) => correlation.link.length > 0); | ||
| _correlations = _correlations.filter((correlation) => correlation.link.length > 0 || correlation.pseudo === true); | ||
| } | ||
@@ -52,2 +52,2 @@ // set the number of attached protons via DEPT or edited HSQC | ||
| exports.buildValues = buildValues; | ||
| //# sourceMappingURL=data:application/json;base64,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 | ||
| //# sourceMappingURL=data:application/json;base64,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 |
@@ -27,2 +27,8 @@ "use strict"; | ||
| } | ||
| // set previously set equivalences of protons to 0 | ||
| for (const correlation of correlations) { | ||
| if (correlation.atomType === 'H') { | ||
| correlation.equivalence = 0; | ||
| } | ||
| } | ||
| // reset previously set proton equivalences and set new ones | ||
@@ -44,9 +50,15 @@ // check heavy atoms with an unambiguous protons count | ||
| for (const attachedProtonIndex of correlation.attachment.H) { | ||
| correlations[attachedProtonIndex].equivalence = sharedEquivalences; | ||
| correlations[attachedProtonIndex].equivalence += sharedEquivalences; | ||
| } | ||
| } | ||
| } | ||
| // set unchanged equivalence of protons back to 1 | ||
| for (const correlation of correlations) { | ||
| if (correlation.atomType === 'H' && correlation.equivalence === 0) { | ||
| correlation.equivalence = 1; | ||
| } | ||
| } | ||
| return correlations; | ||
| } | ||
| exports.setAttachmentsAndProtonEquivalences = setAttachmentsAndProtonEquivalences; | ||
| //# sourceMappingURL=data:application/json;base64,eyJ2ZXJzaW9uIjozLCJmaWxlIjoic2V0QXR0YWNobWVudHNBbmRQcm90b25FcXVpdmFsZW5jZXMuanMiLCJzb3VyY2VSb290IjoiIiwic291cmNlcyI6WyIuLi8uLi8uLi9zcmMvdXRpbGl0aWVzL2J1aWxkL3NldEF0dGFjaG1lbnRzQW5kUHJvdG9uRXF1aXZhbGVuY2VzLnRzIl0sIm5hbWVzIjpbXSwibWFwcGluZ3MiOiI7OztBQUNBLGdFQUE2RDtBQUM3RCxnRkFBNkU7QUFDN0Usd0VBQXFFO0FBRXJFOzs7OztHQUtHO0FBQ0gsU0FBZ0IsbUNBQW1DLENBQ2pELFlBQW9CO0lBRXBCLGlGQUFpRjtJQUNqRixLQUFLLE1BQU0sV0FBVyxJQUFJLFlBQVksRUFBRTtRQUN0QyxrQ0FBa0M7UUFDbEMsSUFBQSxxQ0FBaUIsRUFBQyxXQUFXLENBQUMsQ0FBQztRQUMvQixrQkFBa0I7UUFDbEIsTUFBTSxhQUFhLEdBQUcsV0FBVyxDQUFDLElBQUksQ0FBQyxNQUFNLENBQzNDLENBQUMsSUFBSSxFQUFFLEVBQUUsQ0FDUCxJQUFJLENBQUMsY0FBYyxLQUFLLE1BQU0sSUFBSSxJQUFJLENBQUMsY0FBYyxLQUFLLE1BQU0sQ0FDbkUsQ0FBQztRQUVGLEtBQUssTUFBTSxJQUFJLElBQUksYUFBYSxFQUFFO1lBQ2hDLE1BQU0sYUFBYSxHQUFHLElBQUksQ0FBQyxRQUFRLENBQUMsSUFBSSxDQUFDLElBQUksS0FBSyxHQUFHLENBQUMsQ0FBQyxDQUFDLENBQUMsQ0FBQyxDQUFDLENBQUMsQ0FBQyxDQUFDLENBQUM7WUFDL0QsS0FBSyxJQUFJLFVBQVUsSUFBSSxJQUFJLENBQUMsS0FBSyxFQUFFO2dCQUNqQyxJQUFBLDZCQUFhLEVBQUMsV0FBVyxFQUFFLGFBQWEsRUFBRSxVQUFVLENBQUMsQ0FBQzthQUN2RDtTQUNGO0tBQ0Y7SUFDRCw0REFBNEQ7SUFDNUQsc0RBQXNEO0lBQ3RELEtBQUssTUFBTSxXQUFXLElBQUksWUFBWSxFQUFFO1FBQ3RDLElBQ0UsV0FBVyxDQUFDLFFBQVEsS0FBSyxHQUFHO1lBQzVCLFdBQVcsQ0FBQyxZQUFZLENBQUMsTUFBTSxLQUFLLENBQUM7WUFDckMsSUFBQSw2Q0FBcUIsRUFBQyxXQUFXLEVBQUUsR0FBRyxDQUFDLEVBQ3ZDO1lBQ0EsTUFBTSxFQUFFLFdBQVcsRUFBRSxZQUFZLEVBQUUsR0FBRyxXQUFXLENBQUM7WUFFbEQsSUFBSSxZQUFZLEdBQUcsQ0FBQyxDQUFDO1lBQ3JCLElBQUksWUFBWSxDQUFDLENBQUMsQ0FBQyxLQUFLLENBQUMsRUFBRTtnQkFDekIsWUFBWSxHQUFHLENBQUMsQ0FBQzthQUNsQjtpQkFBTSxJQUFJLFlBQVksQ0FBQyxDQUFDLENBQUMsS0FBSyxDQUFDLEVBQUU7Z0JBQ2hDLFlBQVksR0FBRyxDQUFDLENBQUM7YUFDbEI7WUFDRCxNQUFNLGtCQUFrQixHQUN0QixDQUFDLFdBQVcsR0FBRyxZQUFZLENBQUMsR0FBRyxXQUFXLENBQUMsVUFBVSxDQUFDLENBQUMsQ0FBQyxNQUFNLENBQUM7WUFFakUsS0FBSyxNQUFNLG1CQUFtQixJQUFJLFdBQVcsQ0FBQyxVQUFVLENBQUMsQ0FBQyxFQUFFO2dCQUMxRCxZQUFZLENBQUMsbUJBQW1CLENBQUMsQ0FBQyxXQUFXLEdBQUcsa0JBQWtCLENBQUM7YUFDcEU7U0FDRjtLQUNGO0lBRUQsT0FBTyxZQUFZLENBQUM7QUFDdEIsQ0FBQztBQTlDRCxrRkE4Q0MifQ== | ||
| //# sourceMappingURL=data:application/json;base64,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 |
| { | ||
| "name": "nmr-correlation", | ||
| "version": "2.1.2", | ||
| "version": "2.1.3", | ||
| "description": "Build and manipulation of correlations from 1D and 2D NMR data", | ||
@@ -5,0 +5,0 @@ "main": "./lib/index.js", |
@@ -1,2 +0,1 @@ | ||
| import { signalSettings } from '../../types/correlation/signalSettings'; | ||
| import { Tolerance } from '../../types/correlation/tolerance'; | ||
@@ -7,3 +6,2 @@ import { Values } from '../../types/correlation/values'; | ||
| import { buildLink } from '../correlation/buildLink'; | ||
| import { removeLink } from '../correlation/removeLink'; | ||
| import { checkMatch } from '../general/checkMatch'; | ||
@@ -29,24 +27,6 @@ import { findCorrelationBySignalID } from '../general/findCorrelationBySignalID'; | ||
| ): Values { | ||
| const previousSettingsPerSignal: signalSettings[] = []; | ||
| // remove previous set links from 2D, but not pseudo links or edited (moved) links; | ||
| // and store manual edited settings for each signal to restore it later, because it could be the first and | ||
| // thus representative link for a newly attached correlation | ||
| correlations.forEach((correlation) => { | ||
| const linksToRemove = correlation.link.filter((link) => { | ||
| previousSettingsPerSignal.push({ | ||
| signalID: link.signal.id, | ||
| axis: link.axis, | ||
| equivalence: correlation.equivalence, | ||
| hybridization: correlation.hybridization, | ||
| protonsCount: correlation.protonsCount, | ||
| edited: correlation.edited, | ||
| }); | ||
| return link.pseudo === false && link.edited?.moved !== true; | ||
| }); | ||
| linksToRemove.forEach((link) => removeLink(correlation, link.id)); | ||
| }); | ||
| // remove non-pseudo correlation objects without links | ||
| correlations = correlations.filter( | ||
| (correlation) => correlation.link.length > 0, | ||
| (correlation) => correlation.link.length > 0 || correlation.pseudo === true, | ||
| ); | ||
| // add from 1D data | ||
@@ -128,20 +108,3 @@ Object.keys(signals1D).forEach((atomType) => { | ||
| // restore previously and manually set properties | ||
| correlations.forEach((correlation) => { | ||
| const previousSettings = previousSettingsPerSignal.find((setting) => { | ||
| const link = correlation.link[0]; | ||
| return setting.signalID === link.signal.id && setting.axis === link.axis; | ||
| }); | ||
| if (previousSettings) { | ||
| correlation.equivalence = previousSettings.equivalence; | ||
| correlation.hybridization = previousSettings.hybridization; | ||
| correlation.protonsCount = previousSettings.protonsCount; | ||
| correlation.edited = { | ||
| ...correlation.edited, | ||
| ...previousSettings.edited, | ||
| }; | ||
| } | ||
| }); | ||
| return correlations; | ||
| } |
@@ -48,3 +48,4 @@ import { Options } from '../../types'; | ||
| _correlations = _correlations.filter( | ||
| (correlation) => correlation.link.length > 0, | ||
| (correlation) => | ||
| correlation.link.length > 0 || correlation.pseudo === true, | ||
| ); | ||
@@ -51,0 +52,0 @@ } |
@@ -32,2 +32,8 @@ import { Values } from '../../types/correlation/values'; | ||
| } | ||
| // set previously set equivalences of protons to 0 | ||
| for (const correlation of correlations) { | ||
| if (correlation.atomType === 'H') { | ||
| correlation.equivalence = 0; | ||
| } | ||
| } | ||
| // reset previously set proton equivalences and set new ones | ||
@@ -53,8 +59,14 @@ // check heavy atoms with an unambiguous protons count | ||
| for (const attachedProtonIndex of correlation.attachment.H) { | ||
| correlations[attachedProtonIndex].equivalence = sharedEquivalences; | ||
| correlations[attachedProtonIndex].equivalence += sharedEquivalences; | ||
| } | ||
| } | ||
| } | ||
| // set unchanged equivalence of protons back to 1 | ||
| for (const correlation of correlations) { | ||
| if (correlation.atomType === 'H' && correlation.equivalence === 0) { | ||
| correlation.equivalence = 1; | ||
| } | ||
| } | ||
| return correlations; | ||
| } |
No alert changes
Worsened metrics
- Total package byte prevSize
- decreased by-1.25%
466053
- Number of package files
- decreased by-0.3%
330
- Lines of code
- decreased by-1.03%
7498
No dependency changes