nmr-processing 3.3.0 → 3.3.4
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/CHANGELOG.md +28 -0
- package/lib/databases/DatabaseNMREntry.d.ts +1 -1
- package/lib/index.d.ts +9 -0
- package/lib/peaks/peaksToRanges.d.ts +1 -1
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/util/determineRealTop.d.ts +1 -1
- package/lib/peaks/util/jAnalyzer.d.ts +2 -2
- package/lib/prediction/predictCOSY.d.ts +3 -3
- package/lib/prediction/predictCarbon.d.ts +1 -1
- package/lib/prediction/predictCarbon.js +5 -5
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.d.ts +3 -3
- package/lib/prediction/predictHSQC.d.ts +3 -3
- package/lib/prediction/predictProton.js +2 -2
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
- package/lib/prediction/utils/predict2D.js +6 -6
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
- package/lib/prediction/utils/queryByHOSE.js +1 -1
- package/lib/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib/ranges/rangesToXY.d.ts +2 -2
- package/lib/signal/signalJoinCouplings.d.ts +1 -1
- package/lib/signal/signalJoinCouplings.js +5 -5
- package/lib/signal/signalJoinCouplings.js.map +1 -1
- package/lib/signals/hackSignalsToXY.js +7 -7
- package/lib/signals/hackSignalsToXY.js.map +1 -1
- package/lib/signals/signals2DToZ.js.map +1 -1
- package/lib/signals/signalsJoin.js +1 -1
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/signalsToXY.d.ts +2 -2
- package/lib/signals/signalsToXY.js +4 -4
- package/lib/signals/signalsToXY.js.map +1 -1
- package/lib/signals/simulation/signalsToSpinSystem.js +8 -8
- package/lib/signals/simulation/signalsToSpinSystem.js.map +1 -1
- package/lib/signals/simulation/simulate1D.d.ts +3 -3
- package/lib/types/MPFPeak.d.ts +9 -0
- package/lib/types/MPFPeak.js +3 -0
- package/lib/types/MPFPeak.js.map +1 -0
- package/lib/types/MakeMandatory.d.ts +3 -0
- package/lib/types/MakeMandatory.js +3 -0
- package/lib/types/MakeMandatory.js.map +1 -0
- package/lib/types/NMRPeak1D.d.ts +11 -0
- package/lib/types/NMRPeak1D.js +3 -0
- package/lib/types/NMRPeak1D.js.map +1 -0
- package/lib/types/NMRRange.d.ts +11 -0
- package/lib/types/NMRRange.js +3 -0
- package/lib/types/NMRRange.js.map +1 -0
- package/lib/types/NMRSignal1D.d.ts +21 -0
- package/lib/types/NMRSignal1D.js +3 -0
- package/lib/types/NMRSignal1D.js.map +1 -0
- package/lib/types/NMRSignal2D.d.ts +19 -0
- package/lib/types/NMRSignal2D.js +3 -0
- package/lib/types/NMRSignal2D.js.map +1 -0
- package/lib/types/NMRZone.d.ts +11 -0
- package/lib/types/NMRZone.js +3 -0
- package/lib/types/NMRZone.js.map +1 -0
- package/lib/types/XYNumberArray.d.ts +4 -0
- package/lib/types/XYNumberArray.js +3 -0
- package/lib/types/XYNumberArray.js.map +1 -0
- package/lib/types/dataStructure.d.ts +4 -0
- package/lib/types/dataStructure.js +3 -0
- package/lib/types/dataStructure.js.map +1 -0
- package/lib/types/jcoupling.d.ts +8 -0
- package/lib/types/jcoupling.js +3 -0
- package/lib/types/jcoupling.js.map +1 -0
- package/lib/types/nmrAssigment.d.ts +28 -0
- package/lib/types/nmrAssigment.js +3 -0
- package/lib/types/nmrAssigment.js.map +1 -0
- package/lib/types/prediction1D.d.ts +12 -0
- package/lib/types/prediction1D.js +3 -0
- package/lib/types/prediction1D.js.map +1 -0
- package/{src → lib}/types/prediction2D.d.ts +0 -0
- package/lib/types/prediction2D.js +2 -0
- package/lib/types/prediction2D.js.map +1 -0
- package/lib/types/spinSystem.d.ts +8 -0
- package/lib/types/spinSystem.js +3 -0
- package/lib/types/spinSystem.js.map +1 -0
- package/lib/xy/xyAutoRangesPicking.d.ts +1 -1
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +5 -5
- package/lib-esm/prediction/predictCarbon.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/predict2D.js +6 -6
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib-esm/signal/signalJoinCouplings.js +5 -5
- package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
- package/lib-esm/signals/hackSignalsToXY.js +7 -7
- package/lib-esm/signals/hackSignalsToXY.js.map +1 -1
- package/lib-esm/signals/signals2DToZ.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +1 -1
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/signalsToXY.js +4 -4
- package/lib-esm/signals/signalsToXY.js.map +1 -1
- package/lib-esm/signals/simulation/signalsToSpinSystem.js +8 -8
- package/lib-esm/signals/simulation/signalsToSpinSystem.js.map +1 -1
- package/lib-esm/types/MPFPeak.js +2 -0
- package/lib-esm/types/MPFPeak.js.map +1 -0
- package/lib-esm/types/MakeMandatory.js +2 -0
- package/lib-esm/types/MakeMandatory.js.map +1 -0
- package/lib-esm/types/NMRPeak1D.js +2 -0
- package/lib-esm/types/NMRPeak1D.js.map +1 -0
- package/lib-esm/types/NMRRange.js +2 -0
- package/lib-esm/types/NMRRange.js.map +1 -0
- package/lib-esm/types/NMRSignal1D.js +2 -0
- package/lib-esm/types/NMRSignal1D.js.map +1 -0
- package/lib-esm/types/NMRSignal2D.js +2 -0
- package/lib-esm/types/NMRSignal2D.js.map +1 -0
- package/lib-esm/types/NMRZone.js +2 -0
- package/lib-esm/types/NMRZone.js.map +1 -0
- package/lib-esm/types/XYNumberArray.js +2 -0
- package/lib-esm/types/XYNumberArray.js.map +1 -0
- package/lib-esm/types/dataStructure.js +2 -0
- package/lib-esm/types/dataStructure.js.map +1 -0
- package/lib-esm/types/jcoupling.js +2 -0
- package/lib-esm/types/jcoupling.js.map +1 -0
- package/lib-esm/types/nmrAssigment.js +2 -0
- package/lib-esm/types/nmrAssigment.js.map +1 -0
- package/lib-esm/types/prediction1D.js +2 -0
- package/lib-esm/types/prediction1D.js.map +1 -0
- package/lib-esm/types/prediction2D.js +2 -0
- package/lib-esm/types/prediction2D.js.map +1 -0
- package/lib-esm/types/spinSystem.js +2 -0
- package/lib-esm/types/spinSystem.js.map +1 -0
- package/package.json +5 -6
- package/src/databases/DatabaseNMREntry.ts +1 -1
- package/src/index.ts +13 -0
- package/src/peaks/peaksToRanges.ts +3 -4
- package/src/peaks/util/determineRealTop.ts +1 -1
- package/src/peaks/util/jAnalyzer.ts +2 -2
- package/src/prediction/predictCOSY.ts +1 -1
- package/src/prediction/predictCarbon.ts +8 -8
- 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/predict2D.ts +12 -10
- package/src/prediction/utils/queryByHOSE.ts +2 -2
- package/src/ranges/rangesToACS.ts +1 -1
- package/src/ranges/rangesToXY.ts +2 -2
- package/src/signal/signalJoinCouplings.ts +6 -6
- package/src/signals/hackSignalsToXY.ts +8 -8
- package/src/signals/signals2DToZ.ts +0 -1
- package/src/signals/signalsJoin.ts +1 -1
- package/src/signals/signalsToRanges.ts +1 -1
- package/src/signals/signalsToXY.ts +7 -7
- package/src/signals/simulation/signalsToSpinSystem.ts +10 -10
- package/src/signals/simulation/simulate1D.ts +3 -3
- package/src/types/{MPFPeak.d.ts → MPFPeak.ts} +0 -0
- package/src/types/{MakeMandatory.d.ts → MakeMandatory.ts} +0 -0
- package/src/types/{NMRPeak1D.d.ts → NMRPeak1D.ts} +0 -0
- package/src/types/{NMRRange.d.ts → NMRRange.ts} +0 -0
- package/src/types/{NMRSignal1D.d.ts → NMRSignal1D.ts} +4 -4
- package/src/types/{NMRSignal2D.d.ts → NMRSignal2D.ts} +2 -1
- package/src/types/{NMRZone.d.ts → NMRZone.ts} +1 -1
- package/src/types/{XYNumberArray.d.ts → XYNumberArray.ts} +0 -0
- package/src/types/{dataStructure.d.ts → dataStructure.ts} +0 -0
- package/src/types/{jcoupling.d.ts → jcoupling.ts} +1 -1
- package/src/types/{nmrAssigment.d.ts → nmrAssigment.ts} +1 -1
- package/src/types/openchemlib-utils/{index.d.ts → index..d.ts} +0 -0
- package/src/types/{prediction1D.d.ts → prediction1D.ts} +0 -0
- package/src/types/prediction2D.ts +0 -0
- package/src/types/{spinSystem.d.ts → spinSystem.ts} +0 -0
- package/src/xyz/xyzAutoPeaksPicking.ts +1 -1
- package/src/xyz/xyzJResAnalyzer.ts +2 -2
- package/src/types/jest.d.ts +0 -15
package/CHANGELOG.md
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# Changelog
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### [3.3.4](https://www.github.com/cheminfo/nmr-processing/compare/v3.3.3...v3.3.4) (2021-10-26)
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### Bug Fixes
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* use NMRPeak1D type ([b6d1b4d](https://www.github.com/cheminfo/nmr-processing/commit/b6d1b4d94f85f349bb88e14a419e77911d2621d1))
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### [3.3.3](https://www.github.com/cheminfo/nmr-processing/compare/v3.3.2...v3.3.3) (2021-10-25)
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### Bug Fixes
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* export types ([9fea894](https://www.github.com/cheminfo/nmr-processing/commit/9fea894028e864e021bfa20b9a48be1e30aff8c2))
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### [3.3.2](https://www.github.com/cheminfo/nmr-processing/compare/v3.3.1...v3.3.2) (2021-10-22)
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### Bug Fixes
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* add kind at NMRSignal2D interface ([c050336](https://www.github.com/cheminfo/nmr-processing/commit/c050336982c5073bdad5f2448bf5396d663ed1bd))
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### [3.3.1](https://www.github.com/cheminfo/nmr-processing/compare/v3.3.0...v3.3.1) (2021-10-21)
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### Bug Fixes
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* rename atomIDs to atoms ([#109](https://www.github.com/cheminfo/nmr-processing/issues/109)) ([fad2415](https://www.github.com/cheminfo/nmr-processing/commit/fad241592d564471048f21731dded47ad4609371))
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## [3.3.0](https://www.github.com/cheminfo/nmr-processing/compare/v3.2.0...v3.3.0) (2021-10-12)
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package/lib/index.d.ts
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export * from './databases/getDatabase';
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export * from './databases/carbonImpurities';
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export * from './databases/protonImpurities';
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export type { NMRSignal1D } from './types/NMRSignal1D';
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export type { NMRSignal2D } from './types/NMRSignal2D';
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export type { NMRRange } from './types/NMRRange';
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export type { NMRZone } from './types/NMRZone';
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export type { XYNumberArray } from './types/XYNumberArray';
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export type { NMRPeak1D } from './types/NMRPeak1D';
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export type { Prediction1D } from './types/prediction1D';
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export type { Jcoupling } from './types/jcoupling';
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export type { DataBaseLevelStructure, DataBaseStructure, } from './types/dataStructure';
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{"version":3,"file":"peaksToRanges.js","sourceRoot":"","sources":["../../src/peaks/peaksToRanges.ts"],"names":[],"mappings":";;;;;;
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{"version":3,"file":"peaksToRanges.js","sourceRoot":"","sources":["../../src/peaks/peaksToRanges.ts"],"names":[],"mappings":";;;;;;AACA,iEAAsD;AAOtD,iEAAyC;AAEzC,kDAA+C;AA8D/C,SAAS,8BAA8B,CACrC,MAAoB;IAEpB,uBAAuB;IACvB,mEAAmE;IACnE,IAAI,CAAC,MAAM,CAAC,IAAI;QAAE,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;IACxE,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;IAC1E,IAAI,CAAC,MAAM,CAAC,WAAW,EAAE;QACvB,MAAM,IAAI,KAAK,CAAC,2CAA2C,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,YAAY,GAAG,CACnB,IAAe,EACf,SAAiB,EACjB,OAAe,EACD,EAAE;IAChB,OAAO;QACL,KAAK,EAAE,GAAG;QACV,OAAO,EAAE,CAAC;QACV,IAAI,EAAE,QAAQ;QACd,MAAM,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK;QACjC,KAAK,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK;QAChC,OAAO,EAAE,SAAS;QAClB,OAAO;QACP,YAAY,EAAE;YACZ,IAAI,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,GAAG,CAAC;YACnC,EAAE,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,GAAG,CAAC;YACjC,KAAK,EAAE,CAAC;SACT;QACD,KAAK,EAAE;YACL;gBACE,CAAC,EAAE,IAAI,CAAC,CAAC;gBACT,SAAS,EAAE,IAAI,CAAC,CAAC;gBACjB,KAAK,EAAE;oBACL,KAAK,EAAE,IAAI,CAAC,KAAK,CAAC,KAAK;iBACxB;aACF;SACF;KACF,CAAC;AACJ,CAAC,CAAC;AACF;;GAEG;AAEH,SAAgB,aAAa,CAC3B,IAAY,EACZ,QAAqB,EACrB,UAAgC,EAAE;IAElC,IAAI,EACF,cAAc,GAAG,GAAG,EACpB,iBAAiB,GAAG,IAAI,EACxB,KAAK,GAAG,GAAG,EACX,OAAO,GAAG,IAAI,EACd,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,GAAG,EACf,gBAAgB,GAAG,EAAE,EACrB,SAAS,GAAG,KAAK,EACjB,OAAO,GAAG,IAAI,GACf,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,GAAG;QAClB,cAAc;QACd,YAAY;QACZ,gBAAgB;QAChB,SAAS;QACT,OAAO;KACR,CAAC;IAEF,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE;QACzB,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;QAC1B,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;KAC3B;IAED,IAAI,OAAO,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE,aAAa,CAAC,CAAC;IAE3D,IAAI,KAAK,EAAE;QACT,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACvC,IAAI,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,KAAK,EAAE;gBACnD,OAAO,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IAED,IAAI,OAAO,EAAE;QACX,IAAI,GAAG,EAAE,GAAG,CAAC;QACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACvC,OAAO,CAAC,CAAC,CAAC,GAAG,mBAAS,CAAC,cAAc,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;YAClD,IAAI,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;YACxB,IACE,MAAM,CAAC,WAAW;gBAClB,MAAM,CAAC,YAAY,KAAK,GAAG;gBAC3B,MAAM,CAAC,YAAY,KAAK,EAAE,EAC1B;gBACA,8BAA8B,CAAC,MAAM,CAAC,CAAC;gBACvC,6CAA6C;gBAC7C,GAAG,GAAG,CAAC,CAAC;gBACR,GAAG,GAAG,CAAC,CAAC;gBACR,IAAI,MAAM,GAAG,EAAE,CAAC;gBAChB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;oBACvD,GAAG,IAAI,WAAW,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;oBACpC,IAAI,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,KAAK,KAAK,EAAE;wBACnC,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;wBACzC,MAAM,CAAC,IAAI,CAAC;4BACV,CAAC,EAAE,KAAK,CAAC,CAAC;4BACV,CAAC,EAAE,KAAK,CAAC,SAAS;4BAClB,KAAK,EAAE;gCACL,KAAK,EAAE,KAAK,CAAC,KAAK,CAAC,KAAK;6BACzB;yBACF,CAAC,CAAC;wBACH,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBACzB,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAC1B,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAChC,MAAM,CAAC,OAAO,EAAE,CAAC;wBACjB,GAAG,IAAI,WAAW,CAAC,KAAK,CAAC,CAAC;qBAC3B;iBACF;gBACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE;oBACrB,GAAG,GAAG,CAAC,GAAG,GAAG,MAAM,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,GAAG,CAAC;oBAC9C,MAAM,CAAC,YAAY,CAAC,KAAK,IAAI,GAAG,CAAC;oBACjC,IAAI,MAAM,GAAG,EAAE,CAAC;oBAChB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;wBAC3C,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;qBACxB;oBACD,aAAa,CAAC,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;oBAC7C,IAAI,MAAM,GAAG,aAAa,CAAC,IAAI,EAAE,MAAM,EAAE,aAAa,CAAC,CAAC;oBAExD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;wBAC1B,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;qBACrB;iBACF;aACF;SACF;QACD,qCAAqC;QACrC,IAAI,WAAW,GAAG,CAAC,CAAC;QACpB,IAAI,WAAW,GAAG,CAAC,CAAC;QACpB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,WAAW,IAAI,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,YAAY,CAAC,KAAK,CAAC,CAAC,CAAC;SAChE;QACD,IAAI,WAAW,KAAK,cAAc,EAAE;YAClC,WAAW,GAAG,cAAc,GAAG,WAAW,CAAC;YAC3C,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;gBAC5B,MAAM,CAAC,YAAY,CAAC,KAAK,IAAI,WAAW,CAAC;aAC1C;SACF;KACF;IAED,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;IAC3B,CAAC,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,KAAK,IAAI,CAAC,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC5C,IAAI,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,KAAK,EAAE;gBACnD,OAAO,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IAED,IAAI,MAAM,GAAe,EAAE,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACvC,IAAI,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,KAAK,GAAa;YACtB,IAAI,EAAE,MAAM,CAAC,YAAY,CAAC,IAAI;YAC9B,EAAE,EAAE,MAAM,CAAC,YAAY,CAAC,EAAE;YAC1B,WAAW,EAAE,MAAM,CAAC,YAAY,CAAC,KAAK;SACvC,CAAC;QACF,MAAM,YAAY,GAAgB;YAChC,KAAK,EAAE,MAAM,CAAC,KAAK;YACnB,IAAI,EAA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|
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
import { MPFPeak } from '../../types/MPFPeak';
|
|
1
|
+
import type { MPFPeak } from '../../types/MPFPeak';
|
|
2
2
|
export declare function determineRealTop(peaks: MPFPeak[], options: any): MPFPeak[];
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { MakeMandatory } from '../../types/MakeMandatory';
|
|
2
|
-
import { NMRPeak1D } from '../../types/NMRPeak1D';
|
|
1
|
+
import type { MakeMandatory } from '../../types/MakeMandatory';
|
|
2
|
+
import type { NMRPeak1D } from '../../types/NMRPeak1D';
|
|
3
3
|
export interface JAxisKeys {
|
|
4
4
|
[key: string]: string;
|
|
5
5
|
jAxis: string;
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import { Molecule } from 'openchemlib';
|
|
2
|
-
import { Prediction1D } from '../types/prediction1D';
|
|
2
|
+
import type { Prediction1D } from '../types/prediction1D';
|
|
3
3
|
import { PredictProtonOptions } from './predictProton';
|
|
4
4
|
import { Predictor } from './utils/predict2D';
|
|
5
5
|
export interface PredictCOSYOptions {
|
|
@@ -59,10 +59,10 @@ export declare function predictCOSY(molecule: Molecule, options?: PredictCOSYOpt
|
|
|
59
59
|
molfile: string;
|
|
60
60
|
diaIDs: string[];
|
|
61
61
|
nuclei: string[];
|
|
62
|
-
joinedSignals: import("
|
|
62
|
+
joinedSignals: import("..").NMRSignal2D[];
|
|
63
63
|
signals: any[];
|
|
64
64
|
zones: {
|
|
65
|
-
signals: import("
|
|
65
|
+
signals: import("..").NMRSignal2D[];
|
|
66
66
|
x: {
|
|
67
67
|
from: number;
|
|
68
68
|
to: number;
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import type { Molecule } from 'openchemlib';
|
|
2
2
|
import type { DataBaseStructure } from '../types/dataStructure';
|
|
3
|
-
import { Prediction1D } from '../types/prediction1D';
|
|
3
|
+
import type { Prediction1D } from '../types/prediction1D';
|
|
4
4
|
export interface PredictCarbonOptions {
|
|
5
5
|
/**
|
|
6
6
|
* URL pointing to a database in json format
|
|
@@ -21,8 +21,8 @@ async function loadDB(url = 'https://www.lactame.com/lib/nmr-processing-data/202
|
|
|
21
21
|
return database;
|
|
22
22
|
}
|
|
23
23
|
function checkFromPrediction(signal) {
|
|
24
|
-
if (!signal.
|
|
25
|
-
throw new Error('There is not
|
|
24
|
+
if (!signal.atoms)
|
|
25
|
+
throw new Error('There is not atoms');
|
|
26
26
|
if (!signal.diaIDs)
|
|
27
27
|
throw new Error('There is not diaIDs');
|
|
28
28
|
if (!signal.nbAtoms)
|
|
@@ -68,10 +68,10 @@ exports.predictCarbon = predictCarbon;
|
|
|
68
68
|
function formatSignals(predictions) {
|
|
69
69
|
let signals = [];
|
|
70
70
|
for (const prediction of predictions) {
|
|
71
|
-
const {
|
|
71
|
+
const { atoms, nbAtoms, delta, diaIDs, statistic } = prediction;
|
|
72
72
|
const signal = {
|
|
73
73
|
delta: delta || NaN,
|
|
74
|
-
|
|
74
|
+
atoms,
|
|
75
75
|
diaIDs: diaIDs,
|
|
76
76
|
multiplicity: 's',
|
|
77
77
|
nbAtoms,
|
|
@@ -92,7 +92,7 @@ function joinSignalByDiaID(signals) {
|
|
|
92
92
|
}
|
|
93
93
|
else {
|
|
94
94
|
joinedSignals[diaID].nbAtoms += signal.nbAtoms;
|
|
95
|
-
joinedSignals[diaID].
|
|
95
|
+
joinedSignals[diaID].atoms.push(...signal.atoms);
|
|
96
96
|
}
|
|
97
97
|
}
|
|
98
98
|
return Object.values(joinedSignals);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAGhC,gEAA6D;AAM7D,6DAA0D;AAC1D,iEAA8D;AAC9D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAGhC,gEAA6D;AAM7D,6DAA0D;AAC1D,iEAA8D;AAC9D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEI,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,IAAA,qCAAiB,EAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AA5CD,sCA4CC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM,EAAE,MAAM;YACd,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}
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1
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import { Molecule } from 'openchemlib';
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import { Prediction1D } from '../types/prediction1D';
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import type { Prediction1D } from '../types/prediction1D';
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import type { PredictCarbonOptions } from './predictCarbon';
|
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import type { PredictProtonOptions } from './predictProton';
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import type { Predictor } from './utils/predict2D';
|
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@@ -58,10 +58,10 @@ export declare function predictHMBC(molecule: Molecule, options?: PredictHMBCOpt
|
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molfile: string;
|
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diaIDs: string[];
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nuclei: string[];
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joinedSignals: import("
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joinedSignals: import("..").NMRSignal2D[];
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signals: import("
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signals: import("..").NMRSignal2D[];
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x: {
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from: number;
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to: number;
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@@ -1,5 +1,5 @@
|
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1
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import { Molecule } from 'openchemlib';
|
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2
|
-
import { Prediction1D } from '../types/prediction1D';
|
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2
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+
import type { Prediction1D } from '../types/prediction1D';
|
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3
3
|
import { PredictCarbonOptions } from './predictCarbon';
|
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4
4
|
import { PredictProtonOptions } from './predictProton';
|
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5
|
import { Predictor } from './utils/predict2D';
|
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@@ -58,10 +58,10 @@ export declare function predictHSQC(molecule: Molecule, options?: PredictHSQCOpt
|
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molfile: string;
|
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diaIDs: string[];
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nuclei: string[];
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joinedSignals: import("
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+
joinedSignals: import("..").NMRSignal2D[];
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signals: any[];
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zones: {
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signals: import("
|
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+
signals: import("..").NMRSignal2D[];
|
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x: {
|
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from: number;
|
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to: number;
|
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@@ -60,7 +60,7 @@ function protonParser(result, molecule, diaIDs) {
|
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let couplings = fields.slice(4);
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let atom = Number(fields[0]) - 1;
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let signal = {
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atoms: [atom],
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nbAtoms: 1,
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delta: Number(fields[2]),
|
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@@ -73,7 +73,7 @@ function protonParser(result, molecule, diaIDs) {
|
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let linked = Number(couplings[i]) - 1;
|
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signal.js.push({
|
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coupling: Number(couplings[i + 2]),
|
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-
|
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atoms: [linked],
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diaIDs: [diaIDs[linked]],
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multiplicity: 'd',
|
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distance: distanceMatrix[atom][linked],
|
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAE3B,wDAAqD;AACrD,gEAA6D;AAkBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,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,kBAAkB;YAClB,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,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAClD,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;AAxCD,sCAwCC;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,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,
|
|
1
|
+
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAE3B,wDAAqD;AACrD,gEAA6D;AAkBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,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,kBAAkB;YAClB,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,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAClD,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;AAxCD,sCAwCC;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,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,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,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,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,QAAQ,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACvC,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"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
/// <reference path="../../../src/types/openchemlib-utils/index
|
|
1
|
+
/// <reference path="../../../src/types/openchemlib-utils/index..d.ts" />
|
|
2
2
|
import type { Molecule } from 'openchemlib';
|
|
3
3
|
import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
4
4
|
export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
|
|
@@ -77,7 +77,7 @@ async function predict2D(molecule, options = {}) {
|
|
|
77
77
|
peak[axis] = signalsByDiaID[axis][diaID].delta;
|
|
78
78
|
signal[axis].delta = signalsByDiaID[axis][diaID].delta;
|
|
79
79
|
signal[axis].diaIDs = [diaID];
|
|
80
|
-
signal[axis].atoms = signalsByDiaID[axis][diaID].
|
|
80
|
+
signal[axis].atoms = signalsByDiaID[axis][diaID].atoms;
|
|
81
81
|
}
|
|
82
82
|
signal.peaks = [peak];
|
|
83
83
|
group[key] = signal;
|
|
@@ -102,11 +102,11 @@ exports.predict2D = predict2D;
|
|
|
102
102
|
function splitSignals(joinedSignals) {
|
|
103
103
|
let signals = [];
|
|
104
104
|
for (const signal of joinedSignals) {
|
|
105
|
-
for (const xAtom of signal.x.
|
|
106
|
-
for (const yAtom of signal.y.
|
|
105
|
+
for (const xAtom of signal.x.atoms || []) {
|
|
106
|
+
for (const yAtom of signal.y.atoms || []) {
|
|
107
107
|
let newSignal = JSON.parse(JSON.stringify(signal));
|
|
108
|
-
newSignal.x.
|
|
109
|
-
newSignal.y.
|
|
108
|
+
newSignal.x.atoms = [xAtom];
|
|
109
|
+
newSignal.y.atoms = [yAtom];
|
|
110
110
|
signals.push(newSignal);
|
|
111
111
|
}
|
|
112
112
|
}
|
|
@@ -129,7 +129,7 @@ function addSelftCorrelation(group, options) {
|
|
|
129
129
|
peak[axis] = signalsByDiaID[axis][diaID].delta;
|
|
130
130
|
signal[axis].delta = signalsByDiaID[axis][diaID].delta;
|
|
131
131
|
signal[axis].diaIDs = [diaID];
|
|
132
|
-
signal[axis].atoms = signalsByDiaID[axis][diaID].
|
|
132
|
+
signal[axis].atoms = signalsByDiaID[axis][diaID].atoms;
|
|
133
133
|
}
|
|
134
134
|
signal.peaks = [peak];
|
|
135
135
|
group[`${atom.oclID}-${atom.oclID}`] = signal;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predict2D.js","sourceRoot":"","sources":["../../../src/prediction/utils/predict2D.ts"],"names":[],"mappings":";;;AAAA,yCAA2C;AAC3C,yCAAmC;AAEnC,yDAG2B;AAc3B,2CAAwC;AACxC,qDAAkD;AAwFlD,SAAS,WAAW,CAClB,OAAyB;IAEzB,IAAI,CAAC,OAAO,CAAC,IAAI,IAAI,CAAC,OAAO,CAAC,EAAE,
|
|
1
|
+
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@@ -1 +1 @@
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|
1
|
-
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAA,CAAC,CAAC,IAAI;gBACzB,
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1
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+
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAA,CAAC,CAAC,IAAI;gBACzB,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK,EAAE,KAAK;gBACZ,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,kCAwCC"}
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@@ -1,4 +1,4 @@
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1
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-
import type {
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1
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+
import type { Shape1DOptions } from 'spectrum-generator';
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2
2
|
import type { NMRRange } from '../types/NMRRange';
|
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3
3
|
export interface RangeToXYOptions {
|
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4
4
|
/**
|
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@@ -30,7 +30,7 @@ export interface RangeToXYOptions {
|
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30
30
|
* options of signals.
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31
31
|
* @default { kind: 'gaussian' }
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32
32
|
*/
|
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33
|
-
shape:
|
|
33
|
+
shape: Shape1DOptions;
|
|
34
34
|
}
|
|
35
35
|
export declare function rangesToXY(ranges: NMRRange[], options?: any): {
|
|
36
36
|
x: number[];
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@@ -50,9 +50,9 @@ function groupJCouplings(signal, comparator, tolerance) {
|
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50
50
|
signal.js = [];
|
|
51
51
|
for (let group of groups) {
|
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52
52
|
let coupling = (0, ml_array_sum_1.default)(group.map((group) => group.coupling)) / group.length;
|
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53
|
-
let
|
|
54
|
-
.filter((group) => group.
|
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55
|
-
.map((group) => group.
|
|
53
|
+
let atoms = distinctValues(group
|
|
54
|
+
.filter((group) => group.atoms)
|
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55
|
+
.map((group) => group.atoms)
|
|
56
56
|
.flat());
|
|
57
57
|
let assignment = distinctValues(group
|
|
58
58
|
.filter((group) => group.assignment)
|
|
@@ -76,8 +76,8 @@ function groupJCouplings(signal, comparator, tolerance) {
|
|
|
76
76
|
newJ.distance = distances[0];
|
|
77
77
|
if (assignment.length > 0)
|
|
78
78
|
newJ.assignment = assignment;
|
|
79
|
-
if (
|
|
80
|
-
newJ.
|
|
79
|
+
if (atoms.length > 0)
|
|
80
|
+
newJ.atoms = atoms;
|
|
81
81
|
signal.js.push(newJ);
|
|
82
82
|
}
|
|
83
83
|
return signal;
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|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":";;;;;;AAAA,gEAA+B;AAK/B,4DAAyD;AAqBzD,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,SAAgB,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAfD,kDAeC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,
|
|
1
|
+
{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":";;;;;;AAAA,gEAA+B;AAK/B,4DAAyD;AAqBzD,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,SAAgB,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAfD,kDAeC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,UAAU,GAAG,cAAc,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,IAAI,MAAM,GAAG,cAAc,CACzB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAa,CACrC,CAAC;QAEd,IAAI,YAAY,GAAG,IAAA,2BAAY,EAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,CAClD,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,QAAQ,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QACzE,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}
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@@ -10,12 +10,12 @@ const signalsToXY_1 = require("./signalsToXY");
|
|
|
10
10
|
function hackSignalsToXY(signals, options = {}) {
|
|
11
11
|
let newSignals = JSON.parse(JSON.stringify(signals));
|
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12
12
|
signals.forEach((signal, s) => {
|
|
13
|
-
const { js: jCouplings = [],
|
|
13
|
+
const { js: jCouplings = [], atoms: signalAssignment = [s] } = signal;
|
|
14
14
|
let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment);
|
|
15
15
|
if (tempSignals.length > 0)
|
|
16
16
|
newSignals.push(...tempSignals);
|
|
17
17
|
newSignals[s].js = newCouplings;
|
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18
|
-
newSignals[s].
|
|
18
|
+
newSignals[s].atoms = signalAssignment;
|
|
19
19
|
});
|
|
20
20
|
return (0, signalsToXY_1.signalsToXY)(newSignals, options);
|
|
21
21
|
}
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@@ -24,8 +24,8 @@ function checkCouplings(jCouplings, signals, signalAssignment) {
|
|
|
24
24
|
let newSignalAssignment = signals.length - 1;
|
|
25
25
|
let tempSignals = [];
|
|
26
26
|
const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
|
|
27
|
-
const {
|
|
28
|
-
if (
|
|
27
|
+
const { atoms = [], multiplicity, coupling } = jCoupling;
|
|
28
|
+
if (atoms.length === 0) {
|
|
29
29
|
if (coupling && multiplicity) {
|
|
30
30
|
let tempCouplings = [];
|
|
31
31
|
const nbLinks = couplingPatterns_1.couplingPatterns.indexOf(multiplicity);
|
|
@@ -33,7 +33,7 @@ function checkCouplings(jCouplings, signals, signalAssignment) {
|
|
|
33
33
|
newSignalAssignment++;
|
|
34
34
|
tempCouplings.push({
|
|
35
35
|
coupling,
|
|
36
|
-
|
|
36
|
+
atoms: [newSignalAssignment],
|
|
37
37
|
});
|
|
38
38
|
tempSignals.push(formatSignal(coupling, [newSignalAssignment], signalAssignment));
|
|
39
39
|
}
|
|
@@ -49,11 +49,11 @@ function checkCouplings(jCouplings, signals, signalAssignment) {
|
|
|
49
49
|
function formatSignal(coupling, newSignalAssignment, signalAssignment) {
|
|
50
50
|
return {
|
|
51
51
|
delta: 100000,
|
|
52
|
-
|
|
52
|
+
atoms: newSignalAssignment,
|
|
53
53
|
js: [
|
|
54
54
|
{
|
|
55
55
|
coupling,
|
|
56
|
-
|
|
56
|
+
atoms: signalAssignment,
|
|
57
57
|
},
|
|
58
58
|
],
|
|
59
59
|
};
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"hackSignalsToXY.js","sourceRoot":"","sources":["../../src/signals/hackSignalsToXY.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AAIjE,+CAAgE;AAEhE;;;GAGG;AAEH,SAAgB,eAAe,CAC7B,OAAsB,EACtB,UAA8B,EAAE;IAEhC,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAErD,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EAAE,EAAE,EAAE,UAAU,GAAG,EAAE,EAAE,
|
|
1
|
+
{"version":3,"file":"hackSignalsToXY.js","sourceRoot":"","sources":["../../src/signals/hackSignalsToXY.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AAIjE,+CAAgE;AAEhE;;;GAGG;AAEH,SAAgB,eAAe,CAC7B,OAAsB,EACtB,UAA8B,EAAE;IAEhC,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAErD,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EAAE,EAAE,EAAE,UAAU,GAAG,EAAE,EAAE,KAAK,EAAE,gBAAgB,GAAG,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC;QAEtE,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,UAAU,EACV,gBAAgB,CACjB,CAAC;QAEF,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,UAAU,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,CAAC;QAE5D,UAAU,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,YAAY,CAAC;QAChC,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,gBAAgB,CAAC;IACzC,CAAC,CAAC,CAAC;IAEH,OAAO,IAAA,yBAAW,EAAC,UAAU,EAAE,OAAO,CAAC,CAAC;AAC1C,CAAC;AAtBD,0CAsBC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,OAAsB,EACtB,gBAA0B;IAE1B,IAAI,mBAAmB,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,CAAC;IAC7C,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,mCAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,mBAAmB,EAAE,CAAC;oBACtB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,mBAAmB,CAAC;qBAC7B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,mBAAmB,CAAC,EAAE,gBAAgB,CAAC,CAChE,CAAC;iBACH;aACF;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;aAC9B;SACF;QACD,OAAO,YAAY,CAAC;IACtB,CAAC,EACD,EAAE,CACH,CAAC;IACF,OAAO,EAAE,YAAY,EAAE,WAAW,EAAE,CAAC;AACvC,CAAC;AAED,SAAS,YAAY,CACnB,QAAgB,EAChB,mBAA6B,EAC7B,gBAA0B;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM;QACb,KAAK,EAAE,mBAAmB;QAC1B,EAAE,EAAE;YACF;gBACE,QAAQ;gBACR,KAAK,EAAE,gBAAgB;aACxB;SACF;KACF,CAAC;AACJ,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signals2DToZ.js","sourceRoot":"","sources":["../../src/signals/signals2DToZ.ts"],"names":[],"mappings":";;;AAAA,2DAAwD;AAoCxD,SAAgB,YAAY,CAC1B,OAAsB,EACtB,UAA+B,EAAE;IAEjC,IAAI,EAAE,IAAI,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,EAAE,QAAQ,GAAG,GAAG,EAAE,KAAK,GAAG,IAAI,EAAE,GAAG,OAAO,CAAC;IAEnE,MAAM,KAAK,GAAG,OAAO,CAAC,MAAM,CAC1B,CAAC,GAAG,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE;QAChB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAChB,OAAO,GAAG,CAAC;IACb,CAAC,EACD,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CACxB,CAAC;IAEF,KAAK,GAAG,cAAc,CAAC,KAAK,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"signals2DToZ.js","sourceRoot":"","sources":["../../src/signals/signals2DToZ.ts"],"names":[],"mappings":";;;AAAA,2DAAwD;AAoCxD,SAAgB,YAAY,CAC1B,OAAsB,EACtB,UAA+B,EAAE;IAEjC,IAAI,EAAE,IAAI,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,EAAE,QAAQ,GAAG,GAAG,EAAE,KAAK,GAAG,IAAI,EAAE,GAAG,OAAO,CAAC;IAEnE,MAAM,KAAK,GAAG,OAAO,CAAC,MAAM,CAC1B,CAAC,GAAG,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE;QAChB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACpB,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAChB,OAAO,GAAG,CAAC;IACb,CAAC,EACD,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CACxB,CAAC;IAEF,KAAK,GAAG,cAAc,CAAC,KAAK,CAAC,CAAC;IAC9B,OAAO,IAAA,uCAAkB,EAAC,KAAK,EAAE;QAC/B,SAAS,EAAE;YACT,IAAI,EAAE,cAAc,CAAC,IAAI,CAAC;YAC1B,EAAE,EAAE,cAAc,CAAC,EAAE,CAAC;YACtB,QAAQ,EAAE,cAAc,CAAC,QAAQ,CAAC;SACnC;QACD,KAAK,EAAE;YACL,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AA3BD,oCA2BC;AAED,SAAS,cAAc,CAAC,KAAwB;IAC9C,IAAI,MAAM,GAAG,OAAO,KAAK,KAAK,QAAQ,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC;IACxE,OAAO,MAAM,CAAC;AAChB,CAAC"}
|
|
@@ -67,7 +67,7 @@ function signalsJoin(signals, options = {}) {
|
|
|
67
67
|
nbAtoms: (0, ml_array_sum_1.default)(group.map((item) => item.nbAtoms || 0)),
|
|
68
68
|
delta: (0, ml_array_mean_1.default)(group.map((item) => item.delta)),
|
|
69
69
|
diaIDs: group[0].diaIDs,
|
|
70
|
-
|
|
70
|
+
atoms: group.map((item) => item.atoms || []).flat(),
|
|
71
71
|
js,
|
|
72
72
|
};
|
|
73
73
|
const assignment = group
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAiC;AACjC,gEAA+B;AAE/B,uEAAoE;AAuBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;IAChD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;IAChD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AACF,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;QAC3D,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;YAC9D,IAAI,CAAC,SAAS,CAAC,QAAQ;gBAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;SACnE;KACF;AACH,CAAC;AACD;;GAEG;AACH,SAAgB,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACvC,MAAM,EAAE,SAAS,EAAE,YAAY,EAAE,GAAG,aAAa,CAAC;IAClD,0BAA0B;IAE1B,MAAM,WAAW,GAA8B,IAAI,CAAC,KAAK,CACvD,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACxB,CAAC;IAEF,MAAM,cAAc,GAAmD,EAAE,CAAC;IAE1E,KAAK,IAAI,MAAM,IAAI,WAAW,EAAE;QAC9B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,0BAA0B,CAAC,CAAC;QACvD,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC1C,IAAI,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aAC/B,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,QAAQ,EAAE,CACtE;aACA,IAAI,CAAC,aAAa,CAAC;aACnB,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QACf,IAAI,CAAC,cAAc,CAAC,EAAE,CAAC,EAAE;YACvB,cAAc,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC;SACzB;QACD,cAAc,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACjC;IACD,sEAAsE;IACtE,IAAI,UAAU,GAA8B,EAAE,CAAC;IAC/C,MAAM,CAAC,MAAM,CAAC,cAAc,CAAC,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;QAC9C,yDAAyD;QACzD,IAAI,EAAE,GAA8B,EAAE,CAAC;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,MAAM,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;YAChC,EAAE,CAAC,IAAI,CAAC;gBACN,MAAM,EAAE,QAAQ,CAAC,MAAM;gBACvB,QAAQ,EAAE,QAAQ,CAAC,QAAQ;gBAC3B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aACzD,CAAC,CAAC;SACJ;QACD,IAAI,MAAM,GAA4B;YACpC,OAAO,EAAE,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACpD,KAAK,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC5C,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM;YACvB,
|
|
1
|
+
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAiC;AACjC,gEAA+B;AAE/B,uEAAoE;AAuBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;IAChD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;IAChD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AACF,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;QAC3D,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;YAC9D,IAAI,CAAC,SAAS,CAAC,QAAQ;gBAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;SACnE;KACF;AACH,CAAC;AACD;;GAEG;AACH,SAAgB,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACvC,MAAM,EAAE,SAAS,EAAE,YAAY,EAAE,GAAG,aAAa,CAAC;IAClD,0BAA0B;IAE1B,MAAM,WAAW,GAA8B,IAAI,CAAC,KAAK,CACvD,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACxB,CAAC;IAEF,MAAM,cAAc,GAAmD,EAAE,CAAC;IAE1E,KAAK,IAAI,MAAM,IAAI,WAAW,EAAE;QAC9B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,0BAA0B,CAAC,CAAC;QACvD,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC1C,IAAI,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aAC/B,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,QAAQ,EAAE,CACtE;aACA,IAAI,CAAC,aAAa,CAAC;aACnB,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QACf,IAAI,CAAC,cAAc,CAAC,EAAE,CAAC,EAAE;YACvB,cAAc,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC;SACzB;QACD,cAAc,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACjC;IACD,sEAAsE;IACtE,IAAI,UAAU,GAA8B,EAAE,CAAC;IAC/C,MAAM,CAAC,MAAM,CAAC,cAAc,CAAC,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;QAC9C,yDAAyD;QACzD,IAAI,EAAE,GAA8B,EAAE,CAAC;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,MAAM,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;YAChC,EAAE,CAAC,IAAI,CAAC;gBACN,MAAM,EAAE,QAAQ,CAAC,MAAM;gBACvB,QAAQ,EAAE,QAAQ,CAAC,QAAQ;gBAC3B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aACzD,CAAC,CAAC;SACJ;QACD,IAAI,MAAM,GAA4B;YACpC,OAAO,EAAE,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACpD,KAAK,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC5C,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM;YACvB,KAAK,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC,CAAC,IAAI,EAAE;YACnD,EAAE;SACH,CAAC;QAEF,MAAM,UAAU,GAAG,KAAK;aACrB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,UAAU,CAAC;aAC9B,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;aACtB,IAAI,CAAC,GAAG,CAAC,CAAC;QAEb,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,MAAM,CAAC,UAAU,GAAG,UAAU,CAAC;QAE1D,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAC1B,CAAC,CAAC,CAAC;IAEH,UAAU,GAAG,UAAU;SACpB,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QACd,IAAI,SAAS,GAAG,IAAA,yCAAmB,EAAC,MAAM,EAAE;YAC1C,SAAS;YACT,YAAY;SACb,CAA4B,CAAC;QAC9B,IAAI,SAAS,CAAC,EAAE,EAAE;YAChB,SAAS,CAAC,YAAY,GAAG,SAAS,CAAC,EAAE,CAAC,MAAM,CAC1C,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;gBAC1B,OAAO,GAAG,YAAY,GAAG,SAAS,CAAC,YAAY,EAAE,CAAC;YACpD,CAAC,EACD,EAAE,CACH,CAAC;SACH;QACD,OAAO,SAAS,CAAC;IACnB,CAAC,CAAC;SACD,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;IAErC,OAAO,UAAU,CAAC;AACpB,CAAC;AAhFD,kCAgFC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import type {
|
|
1
|
+
import type { Shape1DOptions } from 'spectrum-generator';
|
|
2
2
|
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
3
3
|
export interface OptionsSignalsToXY {
|
|
4
4
|
frequency?: number;
|
|
@@ -15,7 +15,7 @@ export interface OptionsSignalsToXY {
|
|
|
15
15
|
/**
|
|
16
16
|
* Shape options for ml-spectrum-generator
|
|
17
17
|
*/
|
|
18
|
-
shape?:
|
|
18
|
+
shape?: Shape1DOptions;
|
|
19
19
|
/**
|
|
20
20
|
* The linewidth of the output spectrum, expresed in Hz.
|
|
21
21
|
* @default 1
|
|
@@ -14,12 +14,12 @@ function checkForMandatory(signals) {
|
|
|
14
14
|
if (!signal.js)
|
|
15
15
|
throw new Error('There is not js');
|
|
16
16
|
// if (!signal.diaID) throw new Error('There is not diaID');
|
|
17
|
-
if (!signal.
|
|
18
|
-
throw new Error('There is not
|
|
17
|
+
if (!signal.atoms)
|
|
18
|
+
throw new Error('There is not atoms');
|
|
19
19
|
for (const j of signal.js) {
|
|
20
20
|
// if (!j.diaID) throw new Error('There is not diaID');
|
|
21
|
-
if (!j.
|
|
22
|
-
throw new Error('There is not
|
|
21
|
+
if (!j.atoms)
|
|
22
|
+
throw new Error('There is not atoms');
|
|
23
23
|
}
|
|
24
24
|
}
|
|
25
25
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":";;;;;;AAAA,wEAAuC;AACvC,wFAA2D;AAO3D,0EAAuE;AACvE,yEAAiD;AACjD,kEAA+D;AA8C/D,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,4DAA4D;QAC5D,IAAI,CAAC,MAAM,CAAC,
|
|
1
|
+
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":";;;;;;AAAA,wEAAuC;AACvC,wFAA2D;AAO3D,0EAAuE;AACvE,yEAAiD;AACjD,kEAA+D;AA8C/D,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,4DAA4D;QAC5D,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;QACzD,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,EAAE,EAAE;YACzB,uDAAuD;YACvD,IAAI,CAAC,CAAC,CAAC,KAAK;gBAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;SACrD;KACF;AACH,CAAC;AAED;;GAEG;AACH,SAAgB,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,IAAI,EACF,SAAS,GAAG,GAAG,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,EACD,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,QAAQ,GAAG,GAAG,EACd,cAAc,GAAG,CAAC,GACnB,GAAG,OAAO,CAAC;IAEZ,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE;QACxB,OAAO;YACL,CAAC,EAAE,IAAA,kCAAmB,EAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;YACpD,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;SAC1C,CAAC;KACH;IAED,IAAI,UAAU,GAAG,IAAA,yCAAmB,EAAC,OAAO,CAAC,CAAC;IAE9C,UAAU,CAAC,QAAQ,GAAG,IAAA,iCAAe,EAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,GAAG,IAAA,oBAAU,EAAC,UAAU,EAAE;QACpC,SAAS;QACT,IAAI;QACJ,EAAE;QACF,QAAQ;QACR,SAAS;QACT,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,EAAE;QACZ,QAAQ,CAAC,CAAC,GAAG,IAAA,0BAAO,EAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACrD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA9CD,kCA8CC"}
|