nmr-processing 9.8.0 → 9.9.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/lib/assignment/get13CAssignments.js +1 -1
- package/lib/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/get1HAssignments.js +1 -1
- package/lib/assignment/get1HAssignments.js.map +1 -1
- package/lib/assignment/getAssignments.js +1 -1
- package/lib/assignment/getAssignments.js.map +1 -1
- package/lib/assignment/utils/generalAssignment/buildAssignments.d.ts +1 -1
- package/lib/datum/Filters.js +2 -2
- package/lib/datum/Filters.js.map +1 -1
- package/lib/datum/data1d/utils/getShiftX.js +1 -2
- package/lib/datum/data1d/utils/getShiftX.js.map +1 -1
- package/lib/datum/data2d/filter2d/fftDimension1.d.ts +1 -1
- package/lib/datum/data2d/filter2d/fftDimension1.js +1 -2
- package/lib/datum/data2d/filter2d/fftDimension1.js.map +1 -1
- package/lib/datum/data2d/filter2d/fftDimension2.d.ts +1 -1
- package/lib/datum/data2d/filter2d/fftDimension2.js +2 -2
- package/lib/datum/data2d/filter2d/fftDimension2.js.map +1 -1
- package/lib/datum/data2d/filter2d/shiftX.d.ts +6 -7
- package/lib/datum/data2d/filter2d/shiftX.js +8 -10
- package/lib/datum/data2d/filter2d/shiftX.js.map +1 -1
- package/lib/datum/data2d/filter2d/shiftY.d.ts +6 -7
- package/lib/datum/data2d/filter2d/shiftY.js +8 -10
- package/lib/datum/data2d/filter2d/shiftY.js.map +1 -1
- package/lib/prediction/Prediction2D.d.ts +1 -1
- package/lib/prediction/predictAll.js +10 -10
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictCOSY.d.ts +1 -1
- package/lib/prediction/predictHMBC.d.ts +1 -1
- package/lib/prediction/predictHSQC.d.ts +1 -1
- package/lib/prediction/predictProton.js +1 -1
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/isEmptyMolecule.d.ts +1 -1
- package/lib/prediction/utils/predict2D.d.ts +1 -1
- package/lib/utilities/resurrectRange.js +1 -1
- package/lib/utilities/resurrectRange.js.map +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverImag.js +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverImag.js.map +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverReal.js +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverReal.js.map +1 -1
- package/lib/xyz/xyzPhaseCorrectionDirectDimension.js +1 -1
- package/lib/xyz/xyzPhaseCorrectionDirectDimension.js.map +1 -1
- package/lib/xyz/xyzPhaseCorrectionIndirectDimension.js +1 -1
- package/lib/xyz/xyzPhaseCorrectionIndirectDimension.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js +2 -2
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/assignment/get1HAssignments.js +2 -2
- package/lib-esm/assignment/get1HAssignments.js.map +1 -1
- package/lib-esm/assignment/getAssignments.js +2 -2
- package/lib-esm/assignment/getAssignments.js.map +1 -1
- package/lib-esm/datum/Filters.js +2 -2
- package/lib-esm/datum/Filters.js.map +1 -1
- package/lib-esm/datum/data1d/utils/getShiftX.js +1 -2
- package/lib-esm/datum/data1d/utils/getShiftX.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js +1 -2
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js +2 -2
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/shiftX.js +8 -10
- package/lib-esm/datum/data2d/filter2d/shiftX.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/shiftY.js +8 -10
- package/lib-esm/datum/data2d/filter2d/shiftY.js.map +1 -1
- package/lib-esm/prediction/predictAll.js +10 -10
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +2 -2
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js +2 -2
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/utilities/resurrectRange.js +1 -1
- package/lib-esm/utilities/resurrectRange.js.map +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverImag.js +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverImag.js.map +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverReal.js +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverReal.js.map +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionDirectDimension.js +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionDirectDimension.js.map +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionIndirectDimension.js +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionIndirectDimension.js.map +1 -1
- package/package.json +20 -20
- package/src/assignment/get13CAssignments.ts +2 -2
- package/src/assignment/get1HAssignments.ts +2 -2
- package/src/assignment/getAssignments.ts +2 -2
- package/src/assignment/utils/generalAssignment/buildAssignments.ts +1 -1
- package/src/datum/Filters.ts +2 -2
- package/src/datum/data1d/utils/getShiftX.ts +3 -3
- package/src/datum/data2d/filter2d/fftDimension1.ts +7 -7
- package/src/datum/data2d/filter2d/fftDimension2.ts +6 -5
- package/src/datum/data2d/filter2d/shiftX.ts +12 -11
- package/src/datum/data2d/filter2d/shiftY.ts +12 -10
- package/src/openchemlib-utils.d.ts +2 -2
- package/src/prediction/Prediction2D.ts +1 -1
- package/src/prediction/predictAll.ts +10 -11
- package/src/prediction/predictCOSY.ts +1 -1
- package/src/prediction/predictHMBC.ts +1 -1
- package/src/prediction/predictHSQC.ts +1 -1
- package/src/prediction/predictProton.ts +2 -2
- package/src/prediction/utils/fetchPrediction.ts +1 -1
- package/src/prediction/utils/getFilteredIDiaIDs.ts +2 -2
- package/src/prediction/utils/isEmptyMolecule.ts +1 -1
- package/src/prediction/utils/predict2D.ts +1 -1
- package/src/utilities/resurrectRange.ts +1 -1
- package/src/xyz/util/phaseCorrection/applyOverImag.ts +4 -2
- package/src/xyz/util/phaseCorrection/applyOverReal.ts +4 -2
- package/src/xyz/xyzPhaseCorrectionDirectDimension.ts +3 -1
- package/src/xyz/xyzPhaseCorrectionIndirectDimension.ts +4 -2
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@@ -27,7 +27,7 @@ async function get13CAssignments(ranges, molecule, options = {}) {
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if (!molecule) {
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throw new Error('It is needed a OCL molecule instance to assign');
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}
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-
(0, openchemlib_utils_1.
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(0, openchemlib_utils_1.ensureHeterotopicChiralBonds)(molecule);
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const { joinedSignals } = await (0, predictCarbon_1.predictCarbon)(molecule, predictionOptions);
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checkAtomsAndDiaIDs(joinedSignals);
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const copyRanges = checkIntegration(ranges);
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,
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+
{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAAiE;AAGjE,+DAGqC;AAOrC,wFAG2D;AAE3D,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BM,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,IAAA,gDAA4B,EAAC,QAAQ,CAAC,CAAC;IACvC,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,IAAA,SAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC;AAxCD,8CAwCC"}
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@@ -28,7 +28,7 @@ async function get1HAssignments(ranges, molecule, options = {}) {
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throw new Error('It is needed a OCL molecule instance to assign');
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}
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molecule.addImplicitHydrogens();
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(0, openchemlib_utils_1.
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(0, openchemlib_utils_1.ensureHeterotopicChiralBonds)(molecule);
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const { joinedSignals } = await (0, predictProton_1.predictProton)(molecule, predictionOptions);
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checkForIntegration(ranges);
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checkAtomsAndDiaIDs(joinedSignals);
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@@ -1 +1 @@
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-
{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,
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{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAAiE;AAGjE,+DAGqC;AAIrC,wFAG2D;AAO3D,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAID,SAAS,mBAAmB,CAC1B,MAAkB;IAElB,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS,EAAE;YACnC,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAgCM,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,MAAM,EACJ,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,gDAA4B,EAAC,QAAQ,CAAC,CAAC;IAEvC,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,IAAA,SAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC;AA1CD,4CA0CC"}
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if (!molecule)
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throw new Error('It is needed a molecule to assign');
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molecule.addImplicitHydrogens();
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(0, openchemlib_utils_1.ensureHeterotopicChiralBonds)(molecule);
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const spectra = (0, checkIDs_1.checkIDs)(input.spectra);
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const { targets, correlations } = (0, getTargetsAndCorrelations_1.getTargetsAndCorrelations)(spectra, correlationOptions);
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const { assignmentOrder } = (0, getWorkFlow_1.default)(correlations, justAssign);
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":";;;;;;AACA,
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":";;;;;;AACA,yDAAiE;AAQjE,iFAIoD;AACpD,iEAA8D;AAC9D,mGAAgG;AAChG,wFAAgE;AA0EzD,KAAK,UAAU,cAAc,CAClC,KAA6B,EAC7B,UAAiC,EAAE;IAEnC,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,UAAU,EACV,QAAQ,GAAG,IAAI,EACf,YAAY,GAAG,EAAE,EACjB,mBAAmB,EACnB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,EACtB,WAAW,GAAG,EAAE,EAChB,WAAW,EAAE,kBAAkB,GAAG,EAAE,GACrC,GAAG,OAAO,CAAC;IAEZ,MAAM,EACJ,SAAS,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,EAAE,EAC5B,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,CAAC;IAEhC,IAAI,CAAC,QAAQ;QAAE,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;IAEpE,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,gDAA4B,EAAC,QAAQ,CAAC,CAAC;IAEvC,MAAM,OAAO,GAAG,IAAA,mBAAQ,EAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,IAAA,qDAAyB,EACzD,OAAO,EACP,kBAAkB,CACnB,CAAC;IAEF,MAAM,EAAE,eAAe,EAAE,GAAG,IAAA,qBAAW,EAAC,YAAY,EAAE,UAAU,CAAC,CAAC;IAElE,MAAM,SAAS,GAAG,MAAM,IAAA,mCAAgB,EAAC;QACvC,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,QAAQ;QACR,OAAO;QACP,QAAQ;QACR,YAAY;QACZ,eAAe;QACf,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,iBAAiB;QACjB,WAAW;KACZ,CAAC,CAAC;IAEH,OAAO,SAAS,CAAC;AACnB,CAAC;AAzDD,wCAyDC"}
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import { Values } from 'nmr-correlation';
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import { Molecule } from 'openchemlib/full';
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import type { Molecule } from 'openchemlib/full';
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import { NMRSignal1D, PredictCarbonOptions, PredictProtonOptions } from '../../..';
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import { MakeMandatory } from '../../../utilities/MakeMandatory';
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import { SpectraDataWithIds } from '../../nmrAssigment';
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package/lib/datum/Filters.js
CHANGED
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const shiftX = __importStar(require("./data1d/filter1d/shiftX"));
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const signalProcessing = __importStar(require("./data1d/filter1d/signalProcessing"));
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const zeroFilling = __importStar(require("./data1d/filter1d/zeroFilling"));
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const shift2DX = __importStar(require("./data2d/filter2d/shiftX"));
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const shift2DY = __importStar(require("./data2d/filter2d/shiftY"));
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const fftDimension1 = __importStar(require("./data2d/filter2d/fftDimension1"));
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const fftDimension2 = __importStar(require("./data2d/filter2d/fftDimension2"));
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const shift2DX = __importStar(require("./data2d/filter2d/shiftX"));
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const shift2DY = __importStar(require("./data2d/filter2d/shiftY"));
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var apodizationFilter_1 = require("./data1d/filter1d/apodization/apodizationFilter");
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Object.defineProperty(exports, "apodizationFilter", { enumerable: true, get: function () { return apodizationFilter_1.apodizationFilter; } });
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exports.Filters = {
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package/lib/datum/Filters.js.map
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{"version":3,"file":"Filters.js","sourceRoot":"","sources":["../../src/datum/Filters.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;AACA,uFAAyE;AACzE,yFAA2E;AAC3E,+EAAiE;AACjE,+EAAiE;AACjE,iFAAmE;AACnE,2DAA6C;AAC7C,mFAAqE;AACrE,iEAAmD;AACnD,qFAAuE;AACvE,2EAA6D;AAC7D
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{"version":3,"file":"Filters.js","sourceRoot":"","sources":["../../src/datum/Filters.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;AACA,uFAAyE;AACzE,yFAA2E;AAC3E,+EAAiE;AACjE,+EAAiE;AACjE,iFAAmE;AACnE,2DAA6C;AAC7C,mFAAqE;AACrE,iEAAmD;AACnD,qFAAuE;AACvE,2EAA6D;AAC7D,+EAAiE;AACjE,+EAAiE;AACjE,mEAAqD;AACrD,mEAAqD;AAgBrD,qFAAoF;AAA3E,sHAAA,iBAAiB,OAAA;AAEb,QAAA,OAAO,GAUhB;IACF,WAAW;IACX,cAAc;IACd,gBAAgB;IAChB,kBAAkB;IAClB,aAAa;IACb,aAAa;IACb,GAAG;IACH,aAAa;IACb,aAAa;IACb,eAAe;IACf,MAAM;IACN,WAAW;IACX,QAAQ;IACR,QAAQ;CACT,CAAC"}
|
|
@@ -3,8 +3,7 @@ Object.defineProperty(exports, "__esModule", { value: true });
|
|
|
3
3
|
exports.getShiftX = void 0;
|
|
4
4
|
const Filters_1 = require("../../Filters");
|
|
5
5
|
function getShiftX(spectrum) {
|
|
6
|
-
const filter = spectrum?.filters
|
|
7
|
-
spectrum?.filters.find((filter) => filter.name === Filters_1.Filters.shiftX.id);
|
|
6
|
+
const filter = spectrum?.filters?.find((filter) => filter.name === Filters_1.Filters.shiftX.id);
|
|
8
7
|
return filter?.flag ? filter.value.shift : 0;
|
|
9
8
|
}
|
|
10
9
|
exports.getShiftX = getShiftX;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getShiftX.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/getShiftX.ts"],"names":[],"mappings":";;;AAAA,2CAAwC;AAGxC,SAAgB,SAAS,CAAC,QAAiB;IACzC,MAAM,MAAM,
|
|
1
|
+
{"version":3,"file":"getShiftX.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/getShiftX.ts"],"names":[],"mappings":";;;AAAA,2CAAwC;AAGxC,SAAgB,SAAS,CAAC,QAAiB;IACzC,MAAM,MAAM,GAAG,QAAQ,EAAE,OAAO,EAAE,IAAI,CACpC,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,IAAI,KAAK,iBAAO,CAAC,MAAM,CAAC,EAAE,CAC9C,CAAC;IAEF,OAAO,MAAM,EAAE,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;AAC/C,CAAC;AAND,8BAMC"}
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { NmrData2DFid } from 'cheminfo-types';
|
|
2
|
+
import { DirectDimensionOptions } from '../../../xyz/util/fft2d/fftDirectDimension';
|
|
2
3
|
import { FilterDomainUpdateRules } from '../../FiltersManager';
|
|
3
4
|
import { Entry2D } from '../Entry2D';
|
|
4
|
-
import { DirectDimensionOptions } from '../../../xyz/util/fft2d/fftDirectDimension';
|
|
5
5
|
export declare const id = "fftDimension1";
|
|
6
6
|
export declare const name = "FFT Dimension 1";
|
|
7
7
|
export declare const DOMAIN_UPDATE_RULES: Readonly<FilterDomainUpdateRules>;
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.reduce = exports.isApplicable = exports.apply = exports.DOMAIN_UPDATE_RULES = exports.name = exports.id = void 0;
|
|
4
|
-
const fftDirectDimension_1 = require("../../../xyz/util/fft2d/fftDirectDimension");
|
|
5
4
|
const ml_spectra_processing_1 = require("ml-spectra-processing");
|
|
5
|
+
const fftDirectDimension_1 = require("../../../xyz/util/fft2d/fftDirectDimension");
|
|
6
6
|
exports.id = 'fftDimension1';
|
|
7
7
|
exports.name = 'FFT Dimension 1';
|
|
8
8
|
exports.DOMAIN_UPDATE_RULES = {
|
|
@@ -13,7 +13,6 @@ function apply(datum2D, options) {
|
|
|
13
13
|
if (!isApplicable(datum2D)) {
|
|
14
14
|
throw new Error('fft dimension 1 not applicable on this data');
|
|
15
15
|
}
|
|
16
|
-
// eslint-disable-next-line @typescript-eslint/no-unused-vars
|
|
17
16
|
const { data, info } = datum2D;
|
|
18
17
|
const { digitalFilter: digitalFilterValue = 0 } = info;
|
|
19
18
|
const fnMode = info.fnMode[1].toLowerCase();
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"fftDimension1.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension1.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"fftDimension1.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension1.ts"],"names":[],"mappings":";;;AACA,iEAK+B;AAG/B,mFAGoD;AAIvC,QAAA,EAAE,GAAG,eAAe,CAAC;AACrB,QAAA,IAAI,GAAG,iBAAiB,CAAC;AAEzB,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,IAAI;CACpB,CAAC;AAEF,SAAgB,KAAK,CAAC,OAAgB,EAAE,OAA+B;IACrE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,6CAA6C,CAAC,CAAC;KAChE;IAED,MAAM,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC/B,MAAM,EAAE,aAAa,EAAE,kBAAkB,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC;IAEvD,MAAM,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC;IAC5C,MAAM,WAAW,GACf,MAAM,KAAK,eAAe;QACxB,CAAC,CAAC,cAAc,CAAC,IAAI,CAAC;QACtB,CAAC,CAAC;YACE,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;YACb,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;SACd,CAAC;IAER,MAAM,EAAE,WAAW,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAErC,MAAM,SAAS,GAAG,WAAW,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IAE3C,MAAM,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,WAAW,CAAC;IACnC,MAAM,QAAQ,GACZ,WAAW,EAAE,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,SAAS,GAAG,MAAM,CAAC,CAAC,CAAC;IAC1E,MAAM,WAAW,GAAG,IAAA,uCAAkB,EAAC,WAAW,EAAE;QAClD,MAAM;QACN,GAAG,OAAO;QACV,kBAAkB;QAClB,WAAW,EAAE,EAAE,QAAQ,EAAE;KAC1B,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,GAAG,WAAW,CAAC,EAAE,CAAC,SAAS,EAAE,CAAC,GAAG,CAAC,sCAAc,CAAC,CAAC;IACnE,OAAO,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,GAAG,WAAW,CAAC,EAAE,CAAC,SAAS,EAAE,CAAC,GAAG,CAAC,sCAAc,CAAC,CAAC;AACrE,CAAC;AAhCD,sBAgCC;AAED,SAAgB,YAAY,CAC1B,OAAgB;IAEhB,IAAI,OAAO,CAAC,IAAI,CAAC,SAAS,IAAI,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IAC9D,OAAO,KAAK,CAAC;AACf,CAAC;AALD,oCAKC;AAED,SAAgB,MAAM;IACpB,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,SAAS;KAClB,CAAC;AACJ,CAAC;AALD,wBAKC;AAED,SAAS,cAAc,CAAC,IAAuB;IAC7C,MAAM,EACJ,EAAE,EAAE,EAAE,CAAC,EAAE,QAAQ,EAAE,EACnB,EAAE,EAAE,EAAE,CAAC,EAAE,QAAQ,EAAE,GACpB,GAAG,IAAI,CAAC;IACT,MAAM,KAAK,GAAkB,EAAE,CAAC;IAChC,MAAM,KAAK,GAAkB,EAAE,CAAC;IAChC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;QAC3C,MAAM,QAAQ,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;QAC7B,MAAM,QAAQ,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;QAC7B,MAAM,MAAM,GAAG,QAAQ,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAC/B,MAAM,MAAM,GAAG,QAAQ,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAE/B,KAAK,CAAC,IAAI,CAAC,IAAA,iCAAS,EAAC,IAAA,iCAAS,EAAC,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE,QAAQ,CAAC,CAAC,CAAC;QACvD,KAAK,CAAC,IAAI,CAAC,IAAA,iCAAS,EAAC,MAAM,EAAE,QAAQ,CAAC,CAAC,CAAC;QACxC,KAAK,CAAC,IAAI,CAAC,IAAA,4BAAI,EAAC,MAAM,EAAE,QAAQ,CAAC,CAAC,CAAC;QACnC,KAAK,CAAC,IAAI,CAAC,IAAA,iCAAS,EAAC,MAAM,EAAE,QAAQ,CAAC,CAAC,CAAC;KACzC;IAED,OAAO,EAAE,EAAE,EAAE,KAAK,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC;AAClC,CAAC"}
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { NmrData2DFid } from 'cheminfo-types';
|
|
2
|
+
import { IndirectDimensionOptions } from '../../../xyz/util/fft2d/fftIndirectDimension';
|
|
2
3
|
import { FilterDomainUpdateRules } from '../../FiltersManager';
|
|
3
4
|
import { Entry2D } from '../Entry2D';
|
|
4
|
-
import { IndirectDimensionOptions } from '../../../xyz/util/fft2d/fftIndirectDimension';
|
|
5
5
|
export declare const id = "fftDimension2";
|
|
6
6
|
export declare const name = "FFT Dimension 2";
|
|
7
7
|
export declare const DOMAIN_UPDATE_RULES: Readonly<FilterDomainUpdateRules>;
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.reduce = exports.isApplicable = exports.apply = exports.DOMAIN_UPDATE_RULES = exports.name = exports.id = void 0;
|
|
4
|
-
const fftIndirectDimension_1 = require("../../../xyz/util/fft2d/fftIndirectDimension");
|
|
5
4
|
const ml_spectra_processing_1 = require("ml-spectra-processing");
|
|
5
|
+
const fftIndirectDimension_1 = require("../../../xyz/util/fft2d/fftIndirectDimension");
|
|
6
6
|
const getMinMaxXY_1 = require("../../../xyz/util/getMinMaxXY");
|
|
7
7
|
exports.id = 'fftDimension2';
|
|
8
8
|
exports.name = 'FFT Dimension 2';
|
|
@@ -57,7 +57,7 @@ function getQuadrants(transformed, info) {
|
|
|
57
57
|
}
|
|
58
58
|
return quadrants;
|
|
59
59
|
};
|
|
60
|
-
if (fnMode === 'QF') {
|
|
60
|
+
if (fnMode[1] === 'QF') {
|
|
61
61
|
return buildQuandrants(['rr', 'ir']);
|
|
62
62
|
}
|
|
63
63
|
return buildQuandrants(['rr', 'ir', 'ri', 'ii']);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"fftDimension2.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension2.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"fftDimension2.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension2.ts"],"names":[],"mappings":";;;AAEA,iEAAuD;AAEvD,uFAGsD;AACtD,+DAA4D;AAI/C,QAAA,EAAE,GAAG,eAAe,CAAC;AACrB,QAAA,IAAI,GAAG,iBAAiB,CAAC;AAEzB,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,IAAI;CACpB,CAAC;AAEF,SAAgB,KAAK,CAAC,OAAgB,EAAE,OAAiC;IACvE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,6CAA6C,CAAC,CAAC;KAChE;IACD,MAAM,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC/B,MAAM,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;IAE9B,MAAM,WAAW,GAAG;QAClB,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;QACb,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;KACd,CAAC;IAEF,MAAM,EAAE,WAAW,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACrC,MAAM,MAAM,GAAG,WAAW,CAAC,EAAE,CAAC,MAAM,CAAC;IACrC,MAAM,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,WAAW,CAAC;IACnC,MAAM,QAAQ,GACZ,WAAW,EAAE,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC;IACvE,MAAM,WAAW,GAAG,IAAA,2CAAoB,EACtC;QACE,EAAE,EAAE,WAAW,CAAC,EAAE;QAClB,EAAE,EAAE,WAAW,CAAC,EAAE;KACnB,EACD;QACE,MAAM;QACN,GAAG,OAAO;QACV,WAAW,EAAE,EAAE,QAAQ,EAAE;KAC1B,CACF,CAAC;IACD,OAAO,CAAC,IAAoB,GAAG;QAC9B,GAAG,YAAY,CAAC,WAAW,EAAE,IAAI,CAAC;KACnC,CAAC;IACF,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,OAAO,EAAE,GAAG,IAAI,CAAC;IAC9C,OAAO,CAAC,IAAI,GAAG;QACb,GAAG,OAAO;QACV,IAAI,EAAE,IAAI;KACX,CAAC;AACJ,CAAC;AApCD,sBAoCC;AACD,SAAS,YAAY,CACnB,WAAmC,EACnC,IAAyB;IAEzB,MAAM,SAAS,GAAyB,EAAE,CAAC;IAC3C,MAAM,EAAE,MAAM,EAAE,GAAG,IAAI,CAAC;IACxB,MAAM,QAAQ,GAAG,IAAA,yBAAW,EAAC,IAAI,CAAC,CAAC;IACnC,MAAM,eAAe,GAAG,CAAC,IAAsC,EAAE,EAAE;QACjE,KAAK,MAAM,GAAG,IAAI,IAAI,EAAE;YACtB,SAAS,CAAC,GAAG,CAAC,GAAG;gBACf,CAAC,EAAE,WAAW,CAAC,GAAG,CAAC,CAAC,SAAS,EAAE,CAAC,GAAG,CAAC,sCAAc,CAAC;gBACnD,IAAI,EAAE,WAAW,CAAC,GAAG,CAAC,CAAC,GAAG,EAAE;gBAC5B,IAAI,EAAE,WAAW,CAAC,GAAG,CAAC,CAAC,GAAG,EAAE;gBAC5B,GAAG,QAAQ;aACZ,CAAC;SACH;QACD,OAAO,SAAwB,CAAC;IAClC,CAAC,CAAC;IAEF,IAAI,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,EAAE;QACtB,OAAO,eAAe,CAAC,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC,CAAC;KACtC;IAED,OAAO,eAAe,CAAC,CAAC,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC,CAAC;AACnD,CAAC;AACD,SAAgB,YAAY,CAC1B,OAAgB;IAEhB,IAAI,OAAO,CAAC,IAAI,CAAC,SAAS,IAAI,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IAC9D,OAAO,KAAK,CAAC;AACf,CAAC;AALD,oCAKC;AAED,SAAgB,MAAM;IACpB,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,SAAS;KAClB,CAAC;AACJ,CAAC;AALD,wBAKC"}
|
|
@@ -3,14 +3,13 @@ import { Entry2D } from '../Entry2D';
|
|
|
3
3
|
export declare const id = "shift2DX";
|
|
4
4
|
export declare const name = "Shift 2D X";
|
|
5
5
|
export declare const DOMAIN_UPDATE_RULES: Readonly<FilterDomainUpdateRules>;
|
|
6
|
-
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
10
|
-
*/
|
|
11
|
-
export declare function apply(datum2D: Entry2D, shiftValue?: number): void;
|
|
6
|
+
interface Shift2DXOptions {
|
|
7
|
+
shift: number;
|
|
8
|
+
}
|
|
9
|
+
export declare function apply(datum2D: Entry2D, options: Shift2DXOptions): void;
|
|
12
10
|
export declare function isApplicable(): boolean;
|
|
13
|
-
export declare function reduce(
|
|
11
|
+
export declare function reduce(previous: Shift2DXOptions, next: Shift2DXOptions): {
|
|
14
12
|
once: boolean;
|
|
15
13
|
reduce: number;
|
|
16
14
|
};
|
|
15
|
+
export {};
|
|
@@ -7,16 +7,12 @@ exports.DOMAIN_UPDATE_RULES = {
|
|
|
7
7
|
updateXDomain: true,
|
|
8
8
|
updateYDomain: false,
|
|
9
9
|
};
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
* @param {Object} datum2d
|
|
13
|
-
* @param {number} [shiftValue=0]
|
|
14
|
-
*/
|
|
15
|
-
function apply(datum2D, shiftValue = 0) {
|
|
10
|
+
function apply(datum2D, options) {
|
|
11
|
+
const { shift } = options;
|
|
16
12
|
const data = { ...datum2D.data };
|
|
17
13
|
for (const key in data) {
|
|
18
|
-
data[key].minX +=
|
|
19
|
-
data[key].maxX +=
|
|
14
|
+
data[key].minX += shift;
|
|
15
|
+
data[key].maxX += shift;
|
|
20
16
|
}
|
|
21
17
|
}
|
|
22
18
|
exports.apply = apply;
|
|
@@ -24,10 +20,12 @@ function isApplicable() {
|
|
|
24
20
|
return true;
|
|
25
21
|
}
|
|
26
22
|
exports.isApplicable = isApplicable;
|
|
27
|
-
function reduce(
|
|
23
|
+
function reduce(previous, next) {
|
|
24
|
+
const { shift: previousValue = 0 } = previous;
|
|
25
|
+
const { shift: nextShift } = next;
|
|
28
26
|
return {
|
|
29
27
|
once: true,
|
|
30
|
-
reduce: previousValue +
|
|
28
|
+
reduce: previousValue + nextShift,
|
|
31
29
|
};
|
|
32
30
|
}
|
|
33
31
|
exports.reduce = reduce;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"shiftX.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftX.ts"],"names":[],"mappings":";;;AAKa,QAAA,EAAE,GAAG,UAAU,CAAC;AAChB,QAAA,IAAI,GAAG,YAAY,CAAC;AAEpB,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,KAAK;CACrB,CAAC;
|
|
1
|
+
{"version":3,"file":"shiftX.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftX.ts"],"names":[],"mappings":";;;AAKa,QAAA,EAAE,GAAG,UAAU,CAAC;AAChB,QAAA,IAAI,GAAG,YAAY,CAAC;AAEpB,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,KAAK;CACrB,CAAC;AAKF,SAAgB,KAAK,CAAC,OAAgB,EAAE,OAAwB;IAC9D,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,MAAM,IAAI,GAAqC,EAAE,GAAG,OAAO,CAAC,IAAI,EAAE,CAAC;IACnE,KAAK,MAAM,GAAG,IAAI,IAAI,EAAE;QACtB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;QACxB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;KACzB;AACH,CAAC;AAPD,sBAOC;AAED,SAAgB,YAAY;IAC1B,OAAO,IAAI,CAAC;AACd,CAAC;AAFD,oCAEC;AAED,SAAgB,MAAM,CAAC,QAAyB,EAAE,IAAqB;IACrE,MAAM,EAAE,KAAK,EAAE,aAAa,GAAG,CAAC,EAAE,GAAG,QAAQ,CAAC;IAC9C,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;IAElC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,aAAa,GAAG,SAAS;KAClC,CAAC;AACJ,CAAC;AARD,wBAQC"}
|
|
@@ -3,14 +3,13 @@ import { Entry2D } from '../Entry2D';
|
|
|
3
3
|
export declare const id = "shift2DY";
|
|
4
4
|
export declare const name = "Shift 2D Y";
|
|
5
5
|
export declare const DOMAIN_UPDATE_RULES: Readonly<FilterDomainUpdateRules>;
|
|
6
|
-
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
10
|
-
*/
|
|
11
|
-
export declare function apply(datum2D: Entry2D, shiftValue?: number): void;
|
|
6
|
+
interface Shift2DYOptions {
|
|
7
|
+
shift: number;
|
|
8
|
+
}
|
|
9
|
+
export declare function apply(datum2D: Entry2D, options: Shift2DYOptions): void;
|
|
12
10
|
export declare function isApplicable(): boolean;
|
|
13
|
-
export declare function reduce(
|
|
11
|
+
export declare function reduce(previous: Shift2DYOptions, next: Shift2DYOptions): {
|
|
14
12
|
once: boolean;
|
|
15
13
|
reduce: number;
|
|
16
14
|
};
|
|
15
|
+
export {};
|
|
@@ -7,16 +7,12 @@ exports.DOMAIN_UPDATE_RULES = {
|
|
|
7
7
|
updateXDomain: false,
|
|
8
8
|
updateYDomain: true,
|
|
9
9
|
};
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
* @param {Object} datum2d
|
|
13
|
-
* @param {number} [shiftValue=0]
|
|
14
|
-
*/
|
|
15
|
-
function apply(datum2D, shiftValue = 0) {
|
|
10
|
+
function apply(datum2D, options) {
|
|
11
|
+
const { shift } = options;
|
|
16
12
|
const data = { ...datum2D.data };
|
|
17
13
|
for (const key in data) {
|
|
18
|
-
data[key].minY +=
|
|
19
|
-
data[key].maxY +=
|
|
14
|
+
data[key].minY += shift;
|
|
15
|
+
data[key].maxY += shift;
|
|
20
16
|
}
|
|
21
17
|
}
|
|
22
18
|
exports.apply = apply;
|
|
@@ -24,10 +20,12 @@ function isApplicable() {
|
|
|
24
20
|
return true;
|
|
25
21
|
}
|
|
26
22
|
exports.isApplicable = isApplicable;
|
|
27
|
-
function reduce(
|
|
23
|
+
function reduce(previous, next) {
|
|
24
|
+
const { shift: previousValue = 0 } = previous;
|
|
25
|
+
const { shift: nextShift } = next;
|
|
28
26
|
return {
|
|
29
27
|
once: true,
|
|
30
|
-
reduce: previousValue +
|
|
28
|
+
reduce: previousValue + nextShift,
|
|
31
29
|
};
|
|
32
30
|
}
|
|
33
31
|
exports.reduce = reduce;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"shiftY.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftY.ts"],"names":[],"mappings":";;;AAKa,QAAA,EAAE,GAAG,UAAU,CAAC;AAChB,QAAA,IAAI,GAAG,YAAY,CAAC;AAEpB,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,IAAI;CACpB,CAAC;
|
|
1
|
+
{"version":3,"file":"shiftY.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftY.ts"],"names":[],"mappings":";;;AAKa,QAAA,EAAE,GAAG,UAAU,CAAC;AAChB,QAAA,IAAI,GAAG,YAAY,CAAC;AAEpB,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,IAAI;CACpB,CAAC;AAMF,SAAgB,KAAK,CAAC,OAAgB,EAAE,OAAwB;IAC9D,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,MAAM,IAAI,GAAqC,EAAE,GAAG,OAAO,CAAC,IAAI,EAAE,CAAC;IACnE,KAAK,MAAM,GAAG,IAAI,IAAI,EAAE;QACtB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;QACxB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;KACzB;AACH,CAAC;AAPD,sBAOC;AAED,SAAgB,YAAY;IAC1B,OAAO,IAAI,CAAC;AACd,CAAC;AAFD,oCAEC;AAED,SAAgB,MAAM,CAAC,QAAyB,EAAE,IAAqB;IACrE,MAAM,EAAE,KAAK,EAAE,aAAa,GAAG,CAAC,EAAE,GAAG,QAAQ,CAAC;IAC9C,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;IAClC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,aAAa,GAAG,SAAS;KAClC,CAAC;AACJ,CAAC;AAPD,wBAOC"}
|
|
@@ -16,22 +16,22 @@ async function predictAll(molecule, options = {}) {
|
|
|
16
16
|
const { logger, predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, joinDistance = { H: 0.05, C: 0.5 }, predictOptions = {}, } = options;
|
|
17
17
|
const diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule);
|
|
18
18
|
let { predictions } = options;
|
|
19
|
-
const
|
|
20
|
-
const
|
|
21
|
-
if (!
|
|
19
|
+
const protonPrediction = await (0, getPredictions_1.getPredictions)('H', molecule, predictOptions, predictor, predictions);
|
|
20
|
+
const carbonPrediction = await (0, getPredictions_1.getPredictions)('C', molecule, predictOptions, predictor, predictions);
|
|
21
|
+
if (!protonPrediction || !carbonPrediction) {
|
|
22
22
|
throw new Error('predictions are not availaible');
|
|
23
23
|
}
|
|
24
24
|
const spectra = {};
|
|
25
|
-
if (check1DPrediction(
|
|
26
|
-
spectra.proton =
|
|
25
|
+
if (check1DPrediction(protonPrediction)) {
|
|
26
|
+
spectra.proton = protonPrediction;
|
|
27
27
|
}
|
|
28
|
-
if (check1DPrediction(
|
|
29
|
-
spectra.carbon =
|
|
28
|
+
if (check1DPrediction(carbonPrediction)) {
|
|
29
|
+
spectra.carbon = carbonPrediction;
|
|
30
30
|
}
|
|
31
|
-
const { molfile } =
|
|
31
|
+
const { molfile } = protonPrediction;
|
|
32
32
|
predictions = {
|
|
33
|
-
H:
|
|
34
|
-
C:
|
|
33
|
+
H: protonPrediction,
|
|
34
|
+
C: carbonPrediction,
|
|
35
35
|
};
|
|
36
36
|
if (spectra.proton) {
|
|
37
37
|
spectra.cosy = await (0, predictCOSY_1.predictCOSY)(molecule, {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AAEA,yDAA6D;AAG7D,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAgDxD;;;GAGG;AACI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,MAAM,EACJ,MAAM,EACN,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AAEA,yDAA6D;AAG7D,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAgDxD;;;GAGG;AACI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,MAAM,EACJ,MAAM,EACN,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAClD,IAAI,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC;IAE9B,MAAM,gBAAgB,GAAG,MAAM,IAAA,+BAAc,EAC3C,GAAG,EACH,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,gBAAgB,GAAG,MAAM,IAAA,+BAAc,EAC3C,GAAG,EACH,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,gBAAgB,IAAI,CAAC,gBAAgB,EAAE;QAC1C,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,MAAM,OAAO,GAAQ,EAAE,CAAC;IACxB,IAAI,iBAAiB,CAAC,gBAAgB,CAAC,EAAE;QACvC,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KACnC;IACD,IAAI,iBAAiB,CAAC,gBAAgB,CAAC,EAAE;QACvC,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KACnC;IAED,MAAM,EAAE,OAAO,EAAE,GAAG,gBAAgB,CAAC;IAErC,WAAW,GAAG;QACZ,CAAC,EAAE,gBAAgB;QACnB,CAAC,EAAE,gBAAgB;KACpB,CAAC;IAEF,IAAI,OAAO,CAAC,MAAM,EAAE;QAClB,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;SAAM,IAAI,MAAM,EAAE;QACjB,MAAM,CAAC,IAAI,CAAC,8DAA8D,CAAC,CAAC;KAC7E;IAED,IAAI,OAAO,CAAC,MAAM,IAAI,OAAO,CAAC,MAAM,EAAE;QACpC,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;QACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;SAAM,IAAI,MAAM,EAAE;QACjB,MAAM,CAAC,IAAI,CACT,uFAAuF,CACxF,CAAC;KACH;IAED,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO;KACR,CAAC;AACJ,CAAC;AAnFD,gCAmFC;AAED,SAAS,iBAAiB,CAAC,UAAyB;IAClD,IAAI,CAAC,UAAU;QAAE,OAAO,KAAK,CAAC;IAC9B,IAAI,UAAU,CAAC,MAAM,CAAC,MAAM,KAAK,CAAC;QAAE,OAAO,KAAK,CAAC;IACjD,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IACvC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,EAAE,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC;QAC1E,IAAI,CAAC,SAAS;YAAE,OAAO,KAAK,CAAC;KAC9B;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import { Molecule } from 'openchemlib/full';
|
|
1
|
+
import type { Molecule } from 'openchemlib/full';
|
|
2
2
|
import type { Prediction1D } from './Prediction1D';
|
|
3
3
|
import type { PredictCarbonOptions } from './predictCarbon';
|
|
4
4
|
import type { PredictProtonOptions } from './predictProton';
|
|
@@ -26,7 +26,7 @@ async function predictProton(molecule, options = {}) {
|
|
|
26
26
|
const { cache } = options;
|
|
27
27
|
molecule = molecule.getCompactCopy();
|
|
28
28
|
molecule.addImplicitHydrogens();
|
|
29
|
-
(0, openchemlib_utils_1.
|
|
29
|
+
(0, openchemlib_utils_1.ensureHeterotopicChiralBonds)(molecule);
|
|
30
30
|
const molfile = molecule.toMolfile();
|
|
31
31
|
let result;
|
|
32
32
|
if (cache) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAG3B,wDAAqD;AACrD,gEAA6D;AAG7D,6DAA0D;AAoBnD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,IAAA,iCAAe,EAAC,QAAQ,CAAC,EAAE;QAC7B,OAAO;YACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;YAC7B,OAAO,EAAE,KAAK;YACd,MAAM,EAAE,EAAE;YACV,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;YACV,QAAQ;SACT,CAAC;KACH;IACD,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,
|
|
1
|
+
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAG3B,wDAAqD;AACrD,gEAA6D;AAG7D,6DAA0D;AAoBnD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,IAAA,iCAAe,EAAC,QAAQ,CAAC,EAAE;QAC7B,OAAO;YACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;YAC7B,OAAO,EAAE,KAAK;YACd,MAAM,EAAE,EAAE;YACV,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;YACV,QAAQ;SACT,CAAC;KACH;IACD,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,gDAA4B,EAAC,QAAQ,CAAC,CAAC;IACvC,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,EAAE,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,EAAE,GAAG,OAAO,CAAC;IAChE,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAnDD,sCAmDC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,MAAM,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC7E,MAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACxD,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,MAAM,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QAC1C,MAAM,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,MAAM,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACnC,MAAM,MAAM,GAAgB;YAC1B,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,MAAM,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACxC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
|
@@ -6,7 +6,7 @@ function getFilteredIDiaIDs(molecule, options) {
|
|
|
6
6
|
const { maxSphereSize, diaIDs } = options;
|
|
7
7
|
molecule.addImplicitHydrogens();
|
|
8
8
|
molecule.addMissingChirality();
|
|
9
|
-
(0, openchemlib_utils_1.
|
|
9
|
+
(0, openchemlib_utils_1.ensureHeterotopicChiralBonds)(molecule);
|
|
10
10
|
const molfile = molecule.toMolfile();
|
|
11
11
|
const groupedDiaIDs = (0, openchemlib_utils_1.groupDiastereotopicAtomIDs)(diaIDs, molecule, {
|
|
12
12
|
atomLabel: 'C',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAoD;IAEpD,MAAM,EAAE,aAAa,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IAE1C,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,
|
|
1
|
+
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAoD;IAEpD,MAAM,EAAE,aAAa,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IAE1C,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,gDAA4B,EAAC,QAAQ,CAAC,CAAC;IAEvC,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,MAAM,aAAa,GAAG,IAAA,8CAA0B,EAAC,MAAM,EAAE,QAAQ,EAAE;QACjE,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,MAAM,YAAY,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QAC/C,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEV,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,MAAM,QAAQ,GAAG;QACf,OAAO;QACP,YAAY,EAAE,YAAqC;KACpD,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAvCD,gDAuCC"}
|
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
import { Molecule } from 'openchemlib/full';
|
|
1
|
+
import type { Molecule } from 'openchemlib/full';
|
|
2
2
|
export declare function isEmptyMolecule(molecule: Molecule): boolean;
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import { Molecule } from 'openchemlib/full';
|
|
1
|
+
import type { Molecule } from 'openchemlib/full';
|
|
2
2
|
import type { Prediction1D } from '../Prediction1D';
|
|
3
3
|
import { Prediction2D } from '../Prediction2D';
|
|
4
4
|
import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
|
|
@@ -10,7 +10,7 @@ function resurrectRange(part, options = {}) {
|
|
|
10
10
|
if (!split.before)
|
|
11
11
|
return;
|
|
12
12
|
const beforeMatch = /.*?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.]*).*/.exec(split.before);
|
|
13
|
-
if (!beforeMatch
|
|
13
|
+
if (!beforeMatch?.groups)
|
|
14
14
|
return;
|
|
15
15
|
const isARange = beforeMatch.groups.to !== '';
|
|
16
16
|
const from = Number(beforeMatch.groups.from);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAI9D,uDAAoD;AACpD,yDAAsD;AAEtD,SAAgB,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,IAAA,mCAAgB,EAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,
|
|
1
|
+
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAI9D,uDAAoD;AACpD,yDAAsD;AAEtD,SAAgB,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,IAAA,mCAAgB,EAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,EAAE,MAAM;QAAE,OAAO;IAEjC,MAAM,QAAQ,GAAG,WAAW,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC;IAE9C,MAAM,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;IAC3D,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAChD,MAAM,MAAM,GAAgB,EAAE,KAAK,EAAE,GAAG,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACnD,IAAI,KAAK,GAAa,EAAE,IAAI,EAAE,EAAE,EAAE,OAAO,EAAE,CAAC,MAAM,CAAC,EAAE,CAAC;IACtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,cAAc,CAAC,CAC3B,CAAC;IACF,IAAI,gBAAgB,CAAC,MAAM,KAAK,CAAC,EAAE;QACjC,KAAK,CAAC,WAAW,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;KAClE;IAED,MAAM,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACzD,IAAI,CAAC,KAAK,CAAC,8BAA8B,CAAC,CAC3C,CAAC;IACF,IAAI,iBAAiB,CAAC,MAAM,KAAK,CAAC,EAAE;QAClC,MAAM,YAAY,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;QAC1C,IAAI,YAAY,KAAK,GAAG,EAAE;YACxB,IAAI,QAAQ,EAAE;gBACZ,eAAe;gBACf,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC;gBAC/B,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;iBAAM;gBACL,mBAAmB;gBACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;gBACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;SACF;aAAM,IAAI,CAAC,QAAQ,EAAE;YACpB,mBAAmB;YACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;YACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;SACpC;KACF;IAED,MAAM,UAAU,GAAG,WAAW;SAC3B,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SACrD,GAAG,CAAC,CAAC,SAAiB,EAAE,EAAE,CACzB,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,cAAc,EAAE,KAAK,CAAC,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CACzE,CAAC;IACJ,MAAM,cAAc,GAAG,IAAA,6BAAa,EAAC,MAAM,CAAC,YAAY,IAAI,EAAE,CAAC,CAAC;IAChE,IAAI,cAAc,CAAC,MAAM,KAAK,UAAU,CAAC,MAAM,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;gBACd,MAAM,IAAI,KAAK,CAAC,mBAAmB,CAAC,CAAC;aACtC;YACD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,UAAU,CAAC,CAAC,CAAC;gBACvB,YAAY,EAAE,cAAc,CAAC,CAAC,CAAC;aAChC,CAAC,CAAC;SACJ;KACF;IAED,IAAI,KAAK,CAAC,IAAI,KAAK,KAAK,CAAC,EAAE,EAAE;QAC3B,KAAK,GAAG,EAAE,GAAG,KAAK,EAAE,GAAG,IAAA,iCAAe,EAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAtED,wCAsEC"}
|
|
@@ -4,9 +4,9 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
|
|
|
4
4
|
};
|
|
5
5
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
6
6
|
exports.applyOverImag = void 0;
|
|
7
|
-
const getZMinMax_1 = require("./getZMinMax");
|
|
8
7
|
const ml_matrix_1 = __importDefault(require("ml-matrix"));
|
|
9
8
|
const checkNmrData2DFourQuad_1 = require("./checkNmrData2DFourQuad");
|
|
9
|
+
const getZMinMax_1 = require("./getZMinMax");
|
|
10
10
|
function applyOverImag(data, options) {
|
|
11
11
|
(0, checkNmrData2DFourQuad_1.checkNmrData2DFourQuad)(data);
|
|
12
12
|
const { applyPhaseCorrection } = options;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"applyOverImag.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverImag.ts"],"names":[],"mappings":";;;;;;
|
|
1
|
+
{"version":3,"file":"applyOverImag.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverImag.ts"],"names":[],"mappings":";;;;;;AACA,0DAA+B;AAI/B,qEAAkE;AAClE,6CAA0C;AAE1C,SAAgB,aAAa,CAC3B,IAAO,EACP,OAA+B;IAE/B,IAAA,+CAAsB,EAAC,IAAI,CAAC,CAAC;IAC7B,MAAM,EAAE,oBAAoB,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,oBAAoB,CACrC,EAAE,EAAE,EAAE,mBAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,mBAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EACxE,OAAO,CACR,CAAC;IAEF,OAAO;QACL,GAAG,IAAI;QACP,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,IAAA,uBAAU,EAAC,EAAE,CAAC;SAClB;QACD,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,IAAA,uBAAU,EAAC,EAAE,CAAC;SAClB;KACF,CAAC;AACJ,CAAC;AAtBD,sCAsBC"}
|
|
@@ -4,8 +4,8 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
|
|
|
4
4
|
};
|
|
5
5
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
6
6
|
exports.applyOverReal = void 0;
|
|
7
|
-
const checkNmrData2DTwoQuad_1 = require("./checkNmrData2DTwoQuad");
|
|
8
7
|
const ml_matrix_1 = __importDefault(require("ml-matrix"));
|
|
8
|
+
const checkNmrData2DTwoQuad_1 = require("./checkNmrData2DTwoQuad");
|
|
9
9
|
const getZMinMax_1 = require("./getZMinMax");
|
|
10
10
|
function applyOverReal(data, options) {
|
|
11
11
|
const { applyPhaseCorrection } = options;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"applyOverReal.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverReal.ts"],"names":[],"mappings":";;;;;;AACA,
|
|
1
|
+
{"version":3,"file":"applyOverReal.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverReal.ts"],"names":[],"mappings":";;;;;;AACA,0DAA+B;AAI/B,mEAAgE;AAChE,6CAA0C;AAE1C,SAAgB,aAAa,CAC3B,IAAO,EACP,OAA+B;IAE/B,MAAM,EAAE,oBAAoB,EAAE,GAAG,OAAO,CAAC;IACzC,IAAA,6CAAqB,EAAC,IAAI,CAAC,CAAC;IAC5B,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,oBAAoB,CACrC,EAAE,EAAE,EAAE,mBAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,mBAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EACxE,OAAO,CACR,CAAC;IAEF,OAAO;QACL,GAAG,IAAI;QACP,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,IAAA,uBAAU,EAAC,EAAE,CAAC;SAClB;QACD,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,IAAA,uBAAU,EAAC,EAAE,CAAC;SAClB;KACF,CAAC;AACJ,CAAC;AAtBD,sCAsBC"}
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.xyzPhaseCorrectionDirectDimension = void 0;
|
|
4
|
-
const degreeToRadians_1 = require("../constants/degreeToRadians");
|
|
5
4
|
const ml_spectra_processing_1 = require("ml-spectra-processing");
|
|
5
|
+
const degreeToRadians_1 = require("../constants/degreeToRadians");
|
|
6
6
|
const applyOverImag_1 = require("./util/phaseCorrection/applyOverImag");
|
|
7
7
|
const applyOverReal_1 = require("./util/phaseCorrection/applyOverReal");
|
|
8
8
|
function xyzPhaseCorrectionDirectDimension(data, options) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzPhaseCorrectionDirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionDirectDimension.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"xyzPhaseCorrectionDirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionDirectDimension.ts"],"names":[],"mappings":";;;AAEA,iEAA4D;AAE5D,kEAA+D;AAE/D,wEAAqE;AACrE,wEAAqE;AAerE,SAAgB,iCAAiC,CAC/C,IAAiB,EACjB,OAA+B;IAE/B,IAAA,6BAAa,EAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;IAC1D,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,EAAE;QAChC,IAAA,6BAAa,EAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;KAC3D;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AATD,8EASC;AAED,SAAS,oBAAoB,CAC3B,IAAgC,EAChC,OAAqC;IAErC,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,iCAAe,CAAC;IAC1C,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,iCAAe,CAAC;IAC1C,MAAM,MAAM,GAAG,IAAI,CAAC,EAAE,CAAC,IAAI,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;QAC/B,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,IAAA,2CAAmB,EACpC;YACE,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YACrB,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;SACtB,EACD,GAAG,EACH,GAAG,CACJ,CAAC;QACF,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;QACtB,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;KACvB;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.xyzPhaseCorrectionIndirectDimension = void 0;
|
|
4
|
-
const degreeToRadians_1 = require("../constants/degreeToRadians");
|
|
5
4
|
const ml_spectra_processing_1 = require("ml-spectra-processing");
|
|
5
|
+
const degreeToRadians_1 = require("../constants/degreeToRadians");
|
|
6
6
|
const applyOverImag_1 = require("./util/phaseCorrection/applyOverImag");
|
|
7
7
|
const applyOverReal_1 = require("./util/phaseCorrection/applyOverReal");
|
|
8
8
|
function xyzPhaseCorrectionIndirectDimension(data, options) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzPhaseCorrectionIndirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionIndirectDimension.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"xyzPhaseCorrectionIndirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionIndirectDimension.ts"],"names":[],"mappings":";;;AAEA,iEAA4D;AAE5D,kEAA+D;AAE/D,wEAAqE;AACrE,wEAAqE;AAOrE,SAAgB,mCAAmC,CACjD,IAAiB,EACjB,OAAgD;IAEhD,MAAM,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IACzB,IAAI,IAAI,KAAK,MAAM,EAAE;QACnB,OAAO,IAAA,6BAAa,EAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;KAClE;SAAM,IAAI,IAAI,KAAK,MAAM,EAAE;QAC1B,OAAO,IAAA,6BAAa,EAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;KAClE;AACH,CAAC;AAVD,kFAUC;AAED,SAAS,oBAAoB,CAC3B,IAAgC,EAChC,OAAqC;IAErC,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,iCAAe,CAAC;IAC1C,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,iCAAe,CAAC;IAC1C,MAAM,SAAS,GAAG,IAAI,CAAC,EAAE,CAAC,OAAO,CAAC;IAClC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,IAAA,2CAAmB,EACpC;YACE,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,CAAC;SACzB,EACD,GAAG,EACH,GAAG,CACJ,CAAC;QACF,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;QACzB,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;KAC1B;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}
|