nmr-processing 9.7.8 → 9.8.0
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/apodization/compose.js +1 -1
- package/lib/apodization/compose.js.map +1 -1
- package/lib/assignment/get13CAssignments.d.ts +1 -1
- package/lib/assignment/get13CAssignments.js +3 -3
- package/lib/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/get1HAssignments.d.ts +2 -4
- package/lib/assignment/get1HAssignments.js +3 -3
- package/lib/assignment/get1HAssignments.js.map +1 -1
- package/lib/assignment/getAssignments.d.ts +3 -5
- package/lib/assignment/getAssignments.js +5 -5
- package/lib/assignment/getAssignments.js.map +1 -1
- package/lib/assignment/nmrAssigment.d.ts +2 -2
- package/lib/assignment/utils/addSolution.d.ts +13 -0
- package/lib/assignment/utils/addSolution.js +29 -0
- package/lib/assignment/utils/addSolution.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.d.ts +13 -27
- package/lib/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.js +15 -15
- package/lib/assignment/utils/generalAssignment/buildAssignments.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/checkIDs.js +6 -6
- package/lib/assignment/utils/generalAssignment/checkIDs.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.d.ts +3 -7
- package/lib/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.js +7 -7
- package/lib/assignment/utils/generalAssignment/createMapPossibleAssignment.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/exploreTree.d.ts +1 -1
- package/lib/assignment/utils/{getAssignment → generalAssignment}/exploreTree.js +6 -7
- package/lib/assignment/utils/generalAssignment/exploreTree.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/formatData.js +5 -5
- package/lib/assignment/utils/generalAssignment/formatData.js.map +1 -0
- package/lib/assignment/utils/generalAssignment/getIntegrationOfAttachedProtons.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.d.ts +2 -4
- package/lib/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.js +1 -1
- package/lib/assignment/utils/generalAssignment/getTargetsAndCorrelations.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.d.ts +1 -1
- package/lib/assignment/utils/generalAssignment/getWorkFlow.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.js +8 -8
- package/lib/assignment/utils/generalAssignment/groupCarbonTargetByIntegrationZone.js.map +1 -0
- package/lib/assignment/utils/generalAssignment/isSpectraData1D.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/partialScore.d.ts +1 -3
- package/lib/assignment/utils/{getAssignment → generalAssignment}/partialScore.js +20 -20
- package/lib/assignment/utils/generalAssignment/partialScore.js.map +1 -0
- package/lib/assignment/utils/generalAssignment/searchIndices.js.map +1 -0
- package/lib/assignment/utils/{buildAssignments.d.ts → oneDimensionalAssignment/buildAssignments.d.ts} +2 -4
- package/lib/assignment/utils/{buildAssignments.js → oneDimensionalAssignment/buildAssignments.js} +4 -4
- package/lib/assignment/utils/oneDimensionalAssignment/buildAssignments.js.map +1 -0
- package/lib/assignment/utils/{createMapPossibleAssignments.d.ts → oneDimensionalAssignment/createMapPossibleAssignments.d.ts} +3 -5
- package/lib/assignment/utils/{createMapPossibleAssignments.js → oneDimensionalAssignment/createMapPossibleAssignments.js} +4 -4
- package/lib/assignment/utils/oneDimensionalAssignment/createMapPossibleAssignments.js.map +1 -0
- package/lib/assignment/utils/{exploreTreeRec.d.ts → oneDimensionalAssignment/exploreTreeRec.d.ts} +1 -1
- package/lib/assignment/utils/{exploreTreeRec.js → oneDimensionalAssignment/exploreTreeRec.js} +7 -8
- package/lib/assignment/utils/oneDimensionalAssignment/exploreTreeRec.js.map +1 -0
- package/lib/assignment/utils/{partialScore.d.ts → oneDimensionalAssignment/partialScore.d.ts} +1 -1
- package/lib/assignment/utils/{partialScore.js → oneDimensionalAssignment/partialScore.js} +9 -9
- package/lib/assignment/utils/oneDimensionalAssignment/partialScore.js.map +1 -0
- package/lib/constants/SignalsKinds.d.ts +2 -2
- package/lib/constants/SignalsKinds.js.map +1 -1
- package/lib/constants/couplingValues.d.ts +1 -3
- package/lib/constants/couplingValues.js.map +1 -1
- package/lib/constants/degreeToRadians.d.ts +1 -0
- package/lib/constants/degreeToRadians.js +5 -0
- package/lib/constants/degreeToRadians.js.map +1 -0
- package/lib/constants/impurities.d.ts +1509 -6
- package/lib/constants/impurities.js +2 -1
- package/lib/constants/impurities.js.map +1 -1
- package/lib/databases/getDatabase.js +1 -1
- package/lib/databases/getDatabase.js.map +1 -1
- package/lib/datum/Filters.js +4 -0
- package/lib/datum/Filters.js.map +1 -1
- package/lib/datum/FiltersManager.d.ts +1 -1
- package/lib/datum/FiltersManager.js +2 -2
- package/lib/datum/FiltersManager.js.map +1 -1
- package/lib/datum/MatrixOptions.d.ts +2 -2
- package/lib/datum/data1d/Entry1D.d.ts +1 -1
- package/lib/datum/data1d/filter1d/baselineCorrection.js +4 -4
- package/lib/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib/datum/data1d/filter1d/digitalFilter.js +2 -2
- package/lib/datum/data1d/filter1d/digitalFilter.js.map +1 -1
- package/lib/datum/data1d/filter1d/fft.js +7 -7
- package/lib/datum/data1d/filter1d/fft.js.map +1 -1
- package/lib/datum/data1d/filter1d/phaseCorrection.js +3 -3
- package/lib/datum/data1d/filter1d/phaseCorrection.js.map +1 -1
- package/lib/datum/data1d/filter1d/signalProcessing.js +1 -1
- package/lib/datum/data1d/filter1d/signalProcessing.js.map +1 -1
- package/lib/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js +2 -2
- package/lib/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js.map +1 -1
- package/lib/datum/data1d/filter1d/zeroFilling.js +8 -8
- package/lib/datum/data1d/filter1d/zeroFilling.js.map +1 -1
- package/lib/datum/data1d/utils/mapPeaks.js +1 -1
- package/lib/datum/data1d/utils/mapPeaks.js.map +1 -1
- package/lib/datum/data2d/Entry2D.d.ts +1 -1
- package/lib/datum/data2d/filter2d/fftDimension1.d.ts +15 -0
- package/lib/datum/data2d/filter2d/fftDimension1.js +69 -0
- package/lib/datum/data2d/filter2d/fftDimension1.js.map +1 -0
- package/lib/datum/data2d/filter2d/fftDimension2.d.ts +15 -0
- package/lib/datum/data2d/filter2d/fftDimension2.js +78 -0
- package/lib/datum/data2d/filter2d/fftDimension2.js.map +1 -0
- package/lib/datum/data2d/utils/getShift.js +1 -1
- package/lib/datum/data2d/utils/getShift.js.map +1 -1
- package/lib/multiplicity/splitPatterns.js +1 -1
- package/lib/multiplicity/splitPatterns.js.map +1 -1
- package/lib/peaks/peaksFilterImpurities.js +7 -6
- package/lib/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib/peaks/peaksToRanges.js +17 -17
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/solventSuppression.js +11 -11
- package/lib/peaks/solventSuppression.js.map +1 -1
- package/lib/peaks/util/addMissingIDs.js.map +1 -1
- package/lib/peaks/util/determineRealTop.js +32 -32
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/getKernel.js +4 -4
- package/lib/peaks/util/getKernel.js.map +1 -1
- package/lib/peaks/util/peakOptimizer.js +17 -17
- package/lib/peaks/util/peakOptimizer.js.map +1 -1
- package/lib/peaks/util/setIDs.js.map +1 -1
- package/lib/prediction/dataStructure.d.ts +1 -3
- package/lib/prediction/predictAll.js +2 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictCOSY.js +1 -1
- package/lib/prediction/predictCOSY.js.map +1 -1
- package/lib/prediction/predictCarbon.js +6 -6
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.js +1 -1
- package/lib/prediction/predictHMBC.js.map +1 -1
- package/lib/prediction/predictHSQC.js +1 -1
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.js +9 -9
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js +3 -3
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/getNuclei.d.ts +1 -3
- package/lib/prediction/utils/getNuclei.js.map +1 -1
- package/lib/prediction/utils/predict2D.d.ts +1 -3
- package/lib/prediction/utils/predict2D.js +17 -17
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/prediction/utils/queryByHOSE.js +1 -1
- package/lib/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib/ranges/markSolventSignal.js +8 -8
- package/lib/ranges/markSolventSignal.js.map +1 -1
- package/lib/ranges/rangesToACS.js +6 -6
- package/lib/ranges/rangesToACS.js.map +1 -1
- package/lib/ranges/rangesToXY.js +6 -6
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signal/signalJoinCouplings.js +9 -9
- package/lib/signal/signalJoinCouplings.js.map +1 -1
- package/lib/signal/signalMultiplicityPattern.js +2 -2
- package/lib/signal/signalMultiplicityPattern.js.map +1 -1
- package/lib/signals/addDummySignals.js +4 -4
- package/lib/signals/addDummySignals.js.map +1 -1
- package/lib/signals/hackSignalsToXY.js +1 -1
- package/lib/signals/hackSignalsToXY.js.map +1 -1
- package/lib/signals/optimization/getInternalSignals.js +6 -6
- package/lib/signals/optimization/getInternalSignals.js.map +1 -1
- package/lib/signals/optimization/getSumOfShapes.js +1 -1
- package/lib/signals/optimization/getSumOfShapes.js.map +1 -1
- package/lib/signals/optimizeSignals.js +3 -3
- package/lib/signals/optimizeSignals.js.map +1 -1
- package/lib/signals/signals2DToZ.js +3 -2
- package/lib/signals/signals2DToZ.js.map +1 -1
- package/lib/signals/signalsJoin.js +5 -5
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/signalsToFID.js +1 -1
- package/lib/signals/signalsToFID.js.map +1 -1
- package/lib/signals/signalsToRanges.js +3 -3
- package/lib/signals/signalsToRanges.js.map +1 -1
- package/lib/signals/signalsToXY.js +3 -3
- package/lib/signals/signalsToXY.js.map +1 -1
- package/lib/signals/simulation/signalsToSpinSystem.js +2 -2
- package/lib/signals/simulation/signalsToSpinSystem.js.map +1 -1
- package/lib/signals/simulation/simulate1D.js +2 -2
- package/lib/signals/simulation/simulate1D.js.map +1 -1
- package/lib/signals/simulation/simulateXYPeaks.js +15 -17
- package/lib/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib/signals/simulation/splitSpinSystem.js +26 -23
- package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib/signals/utils/jAnalyzer.js +38 -38
- package/lib/signals/utils/jAnalyzer.js.map +1 -1
- package/lib/types/Integrals.d.ts +1 -1
- package/lib/types/Peaks/Peaks.d.ts +1 -1
- package/lib/types/Ranges/Ranges.d.ts +1 -1
- package/lib/types/Zones/Zone.d.ts +1 -1
- package/lib/types/Zones/Zones.d.ts +1 -1
- package/lib/utilities/getFrequency.js +1 -1
- package/lib/utilities/getFrequency.js.map +1 -1
- package/lib/utilities/resurrectRange.js +1 -1
- package/lib/utilities/resurrectRange.js.map +1 -1
- package/lib/xy/xyAutoPeaksPicking.js +3 -3
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xyz/quadrature.js +1 -19
- package/lib/xyz/quadrature.js.map +1 -1
- package/lib/xyz/util/fft2d/digitalFilter.js +3 -3
- package/lib/xyz/util/fft2d/digitalFilter.js.map +1 -1
- package/lib/xyz/util/fft2d/fftDirectDimension.d.ts +1 -1
- package/lib/xyz/util/fft2d/fftDirectDimension.js +3 -11
- package/lib/xyz/util/fft2d/fftDirectDimension.js.map +1 -1
- package/lib/xyz/util/fft2d/fftIndirectDimension.d.ts +2 -4
- package/lib/xyz/util/fft2d/fftIndirectDimension.js +104 -50
- package/lib/xyz/util/fft2d/fftIndirectDimension.js.map +1 -1
- package/lib/xyz/util/fft2d/removeDCOffset.js +1 -1
- package/lib/xyz/util/fft2d/removeDCOffset.js.map +1 -1
- package/lib/xyz/util/fft2d/zeroFilling.js +4 -6
- package/lib/xyz/util/fft2d/zeroFilling.js.map +1 -1
- package/lib/xyz/util/formatZone.js +3 -3
- package/lib/xyz/util/formatZone.js.map +1 -1
- package/lib/xyz/util/getMinMaxXY.d.ts +6 -0
- package/lib/xyz/util/getMinMaxXY.js +23 -0
- package/lib/xyz/util/getMinMaxXY.js.map +1 -0
- package/lib/xyz/util/padData.js +7 -7
- package/lib/xyz/util/padData.js.map +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverImag.d.ts +24 -0
- package/lib/xyz/util/phaseCorrection/applyOverImag.js +27 -0
- package/lib/xyz/util/phaseCorrection/applyOverImag.js.map +1 -0
- package/lib/xyz/util/phaseCorrection/applyOverReal.d.ts +22 -0
- package/lib/xyz/util/phaseCorrection/applyOverReal.js +27 -0
- package/lib/xyz/util/phaseCorrection/applyOverReal.js.map +1 -0
- package/lib/xyz/util/phaseCorrection/checkNmrData2DFourQuad.d.ts +3 -0
- package/lib/xyz/util/phaseCorrection/checkNmrData2DFourQuad.js +10 -0
- package/lib/xyz/util/phaseCorrection/checkNmrData2DFourQuad.js.map +1 -0
- package/lib/xyz/util/phaseCorrection/checkNmrData2DTwoQuad.d.ts +3 -0
- package/lib/xyz/util/phaseCorrection/checkNmrData2DTwoQuad.js +10 -0
- package/lib/xyz/util/phaseCorrection/checkNmrData2DTwoQuad.js.map +1 -0
- package/lib/xyz/util/phaseCorrection/getZMinMax.d.ts +6 -0
- package/lib/xyz/util/phaseCorrection/getZMinMax.js +13 -0
- package/lib/xyz/util/phaseCorrection/getZMinMax.js.map +1 -0
- package/lib/xyz/xyzAutoSignalsPicking.js +19 -18
- package/lib/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib/xyz/xyzBidimensionalFFT.js +2 -19
- package/lib/xyz/xyzBidimensionalFFT.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.js +21 -21
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib/xyz/xyzPhaseCorrectionDirectDimension.d.ts +16 -0
- package/lib/xyz/xyzPhaseCorrectionDirectDimension.js +30 -0
- package/lib/xyz/xyzPhaseCorrectionDirectDimension.js.map +1 -0
- package/lib/xyz/xyzPhaseCorrectionIndirectDimension.d.ts +25 -0
- package/lib/xyz/xyzPhaseCorrectionIndirectDimension.js +32 -0
- package/lib/xyz/xyzPhaseCorrectionIndirectDimension.js.map +1 -0
- package/lib-esm/apodization/compose.js +1 -1
- package/lib-esm/apodization/compose.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js +3 -3
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/assignment/get1HAssignments.js +3 -3
- package/lib-esm/assignment/get1HAssignments.js.map +1 -1
- package/lib-esm/assignment/getAssignments.js +5 -5
- package/lib-esm/assignment/getAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/addSolution.js +25 -0
- package/lib-esm/assignment/utils/addSolution.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.js +15 -15
- package/lib-esm/assignment/utils/generalAssignment/buildAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/checkIDs.js +6 -6
- package/lib-esm/assignment/utils/generalAssignment/checkIDs.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.js +7 -7
- package/lib-esm/assignment/utils/generalAssignment/createMapPossibleAssignment.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/exploreTree.js +6 -7
- package/lib-esm/assignment/utils/generalAssignment/exploreTree.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/formatData.js +5 -5
- package/lib-esm/assignment/utils/generalAssignment/formatData.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/getIntegrationOfAttachedProtons.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.js +1 -1
- package/lib-esm/assignment/utils/generalAssignment/getTargetsAndCorrelations.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/getWorkFlow.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.js +8 -8
- package/lib-esm/assignment/utils/generalAssignment/groupCarbonTargetByIntegrationZone.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/isSpectraData1D.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/partialScore.js +20 -20
- package/lib-esm/assignment/utils/generalAssignment/partialScore.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/searchIndices.js.map +1 -0
- package/lib-esm/assignment/utils/{buildAssignments.js → oneDimensionalAssignment/buildAssignments.js} +4 -4
- package/lib-esm/assignment/utils/oneDimensionalAssignment/buildAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/{createMapPossibleAssignments.js → oneDimensionalAssignment/createMapPossibleAssignments.js} +4 -4
- package/lib-esm/assignment/utils/oneDimensionalAssignment/createMapPossibleAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/{exploreTreeRec.js → oneDimensionalAssignment/exploreTreeRec.js} +7 -8
- package/lib-esm/assignment/utils/oneDimensionalAssignment/exploreTreeRec.js.map +1 -0
- package/lib-esm/assignment/utils/{partialScore.js → oneDimensionalAssignment/partialScore.js} +9 -9
- package/lib-esm/assignment/utils/oneDimensionalAssignment/partialScore.js.map +1 -0
- package/lib-esm/constants/SignalsKinds.js.map +1 -1
- package/lib-esm/constants/couplingValues.js.map +1 -1
- package/lib-esm/constants/degreeToRadians.js +2 -0
- package/lib-esm/constants/degreeToRadians.js.map +1 -0
- package/lib-esm/constants/impurities.js +2 -1
- package/lib-esm/constants/impurities.js.map +1 -1
- package/lib-esm/databases/getDatabase.js +1 -1
- package/lib-esm/databases/getDatabase.js.map +1 -1
- package/lib-esm/datum/Filters.js +4 -0
- package/lib-esm/datum/Filters.js.map +1 -1
- package/lib-esm/datum/FiltersManager.js +2 -2
- package/lib-esm/datum/FiltersManager.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js +4 -4
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/digitalFilter.js +2 -2
- package/lib-esm/datum/data1d/filter1d/digitalFilter.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/fft.js +7 -7
- package/lib-esm/datum/data1d/filter1d/fft.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/phaseCorrection.js +3 -3
- package/lib-esm/datum/data1d/filter1d/phaseCorrection.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/signalProcessing.js +1 -1
- package/lib-esm/datum/data1d/filter1d/signalProcessing.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js +2 -2
- package/lib-esm/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/zeroFilling.js +8 -8
- package/lib-esm/datum/data1d/filter1d/zeroFilling.js.map +1 -1
- package/lib-esm/datum/data1d/utils/mapPeaks.js +1 -1
- package/lib-esm/datum/data1d/utils/mapPeaks.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js +63 -0
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js.map +1 -0
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js +72 -0
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js.map +1 -0
- package/lib-esm/datum/data2d/utils/getShift.js +1 -1
- package/lib-esm/datum/data2d/utils/getShift.js.map +1 -1
- package/lib-esm/multiplicity/splitPatterns.js +1 -1
- package/lib-esm/multiplicity/splitPatterns.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js +7 -6
- package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +17 -17
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/solventSuppression.js +11 -11
- package/lib-esm/peaks/solventSuppression.js.map +1 -1
- package/lib-esm/peaks/util/addMissingIDs.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js +32 -32
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/getKernel.js +4 -4
- package/lib-esm/peaks/util/getKernel.js.map +1 -1
- package/lib-esm/peaks/util/peakOptimizer.js +17 -17
- package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
- package/lib-esm/peaks/util/setIDs.js.map +1 -1
- package/lib-esm/prediction/predictAll.js +2 -1
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictCOSY.js +1 -1
- package/lib-esm/prediction/predictCOSY.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +6 -6
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictHMBC.js +1 -1
- package/lib-esm/prediction/predictHMBC.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js +1 -1
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +9 -9
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js +3 -3
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js +17 -17
- 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/ranges/markSolventSignal.js +8 -8
- package/lib-esm/ranges/markSolventSignal.js.map +1 -1
- package/lib-esm/ranges/rangesToACS.js +6 -6
- package/lib-esm/ranges/rangesToACS.js.map +1 -1
- package/lib-esm/ranges/rangesToXY.js +6 -6
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signal/signalJoinCouplings.js +9 -9
- package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
- package/lib-esm/signal/signalMultiplicityPattern.js +2 -2
- package/lib-esm/signal/signalMultiplicityPattern.js.map +1 -1
- package/lib-esm/signals/addDummySignals.js +4 -4
- package/lib-esm/signals/addDummySignals.js.map +1 -1
- package/lib-esm/signals/hackSignalsToXY.js +1 -1
- package/lib-esm/signals/hackSignalsToXY.js.map +1 -1
- package/lib-esm/signals/optimization/getInternalSignals.js +6 -6
- package/lib-esm/signals/optimization/getInternalSignals.js.map +1 -1
- package/lib-esm/signals/optimization/getSumOfShapes.js +1 -1
- package/lib-esm/signals/optimization/getSumOfShapes.js.map +1 -1
- package/lib-esm/signals/optimizeSignals.js +3 -3
- package/lib-esm/signals/optimizeSignals.js.map +1 -1
- package/lib-esm/signals/signals2DToZ.js +3 -2
- package/lib-esm/signals/signals2DToZ.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +5 -5
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/signalsToFID.js +1 -1
- package/lib-esm/signals/signalsToFID.js.map +1 -1
- package/lib-esm/signals/signalsToRanges.js +3 -3
- package/lib-esm/signals/signalsToRanges.js.map +1 -1
- package/lib-esm/signals/signalsToXY.js +3 -3
- package/lib-esm/signals/signalsToXY.js.map +1 -1
- package/lib-esm/signals/simulation/signalsToSpinSystem.js +2 -2
- package/lib-esm/signals/simulation/signalsToSpinSystem.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js +2 -2
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/signals/simulation/simulateXYPeaks.js +15 -17
- package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib-esm/signals/simulation/splitSpinSystem.js +26 -23
- package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib-esm/signals/utils/jAnalyzer.js +38 -38
- package/lib-esm/signals/utils/jAnalyzer.js.map +1 -1
- package/lib-esm/utilities/getFrequency.js +1 -1
- package/lib-esm/utilities/getFrequency.js.map +1 -1
- package/lib-esm/utilities/resurrectRange.js +1 -1
- package/lib-esm/utilities/resurrectRange.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xyz/quadrature.js +2 -20
- package/lib-esm/xyz/quadrature.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/digitalFilter.js +3 -3
- package/lib-esm/xyz/util/fft2d/digitalFilter.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/fftDirectDimension.js +4 -12
- package/lib-esm/xyz/util/fft2d/fftDirectDimension.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js +104 -50
- package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/removeDCOffset.js +1 -1
- package/lib-esm/xyz/util/fft2d/removeDCOffset.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/zeroFilling.js +4 -6
- package/lib-esm/xyz/util/fft2d/zeroFilling.js.map +1 -1
- package/lib-esm/xyz/util/formatZone.js +3 -3
- package/lib-esm/xyz/util/formatZone.js.map +1 -1
- package/lib-esm/xyz/util/getMinMaxXY.js +19 -0
- package/lib-esm/xyz/util/getMinMaxXY.js.map +1 -0
- package/lib-esm/xyz/util/padData.js +7 -7
- package/lib-esm/xyz/util/padData.js.map +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverImag.js +20 -0
- package/lib-esm/xyz/util/phaseCorrection/applyOverImag.js.map +1 -0
- package/lib-esm/xyz/util/phaseCorrection/applyOverReal.js +20 -0
- package/lib-esm/xyz/util/phaseCorrection/applyOverReal.js.map +1 -0
- package/lib-esm/xyz/util/phaseCorrection/checkNmrData2DFourQuad.js +6 -0
- package/lib-esm/xyz/util/phaseCorrection/checkNmrData2DFourQuad.js.map +1 -0
- package/lib-esm/xyz/util/phaseCorrection/checkNmrData2DTwoQuad.js +6 -0
- package/lib-esm/xyz/util/phaseCorrection/checkNmrData2DTwoQuad.js.map +1 -0
- package/lib-esm/xyz/util/phaseCorrection/getZMinMax.js +9 -0
- package/lib-esm/xyz/util/phaseCorrection/getZMinMax.js.map +1 -0
- package/lib-esm/xyz/xyzAutoSignalsPicking.js +19 -18
- package/lib-esm/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib-esm/xyz/xyzBidimensionalFFT.js +1 -18
- package/lib-esm/xyz/xyzBidimensionalFFT.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +21 -21
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionDirectDimension.js +26 -0
- package/lib-esm/xyz/xyzPhaseCorrectionDirectDimension.js.map +1 -0
- package/lib-esm/xyz/xyzPhaseCorrectionIndirectDimension.js +28 -0
- package/lib-esm/xyz/xyzPhaseCorrectionIndirectDimension.js.map +1 -0
- package/package.json +4 -4
- package/src/apodization/compose.ts +1 -1
- package/src/assignment/get13CAssignments.ts +6 -3
- package/src/assignment/get1HAssignments.ts +7 -6
- package/src/assignment/getAssignments.ts +7 -7
- package/src/assignment/nmrAssigment.ts +2 -2
- package/src/assignment/utils/addSolution.ts +45 -0
- package/src/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.ts +29 -36
- package/src/assignment/utils/{getAssignment → generalAssignment}/checkIDs.ts +6 -6
- package/src/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.ts +10 -14
- package/src/assignment/utils/{getAssignment → generalAssignment}/exploreTree.ts +7 -8
- package/src/assignment/utils/{getAssignment → generalAssignment}/formatData.ts +5 -5
- package/src/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.ts +3 -5
- package/src/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.ts +2 -5
- package/src/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.ts +8 -8
- package/src/assignment/utils/{getAssignment → generalAssignment}/partialScore.ts +25 -29
- package/src/assignment/utils/{buildAssignments.ts → oneDimensionalAssignment/buildAssignments.ts} +6 -8
- package/src/assignment/utils/{createMapPossibleAssignments.ts → oneDimensionalAssignment/createMapPossibleAssignments.ts} +9 -9
- package/src/assignment/utils/{exploreTreeRec.ts → oneDimensionalAssignment/exploreTreeRec.ts} +8 -9
- package/src/assignment/utils/{partialScore.ts → oneDimensionalAssignment/partialScore.ts} +10 -12
- package/src/constants/SignalsKinds.ts +1 -1
- package/src/constants/couplingValues.ts +1 -1
- package/src/constants/degreeToRadians.ts +1 -0
- package/src/constants/impurities.ts +14 -15
- package/src/databases/getDatabase.ts +1 -1
- package/src/datum/Filters.ts +4 -0
- package/src/datum/FiltersManager.ts +3 -3
- package/src/datum/MatrixOptions.ts +1 -1
- package/src/datum/data1d/Entry1D.ts +1 -1
- package/src/datum/data1d/filter1d/baselineCorrection.ts +4 -4
- package/src/datum/data1d/filter1d/digitalFilter.ts +2 -2
- package/src/datum/data1d/filter1d/fft.ts +7 -7
- package/src/datum/data1d/filter1d/phaseCorrection.ts +3 -3
- package/src/datum/data1d/filter1d/signalProcessing.ts +1 -1
- package/src/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.ts +2 -2
- package/src/datum/data1d/filter1d/zeroFilling.ts +10 -9
- package/src/datum/data1d/utils/mapPeaks.ts +1 -1
- package/src/datum/data2d/Entry2D.ts +1 -1
- package/src/datum/data2d/filter2d/fftDimension1.ts +93 -0
- package/src/datum/data2d/filter2d/fftDimension2.ts +94 -0
- package/src/datum/data2d/utils/getShift.ts +1 -1
- package/src/ml-tree-set.d.ts +1 -1
- package/src/multiplicity/splitPatterns.ts +1 -1
- package/src/peaks/peaksFilterImpurities.ts +7 -6
- package/src/peaks/peaksToRanges.ts +19 -18
- package/src/peaks/solventSuppression.ts +11 -11
- package/src/peaks/util/addMissingIDs.ts +1 -1
- package/src/peaks/util/determineRealTop.ts +32 -32
- package/src/peaks/util/getKernel.ts +4 -4
- package/src/peaks/util/peakOptimizer.ts +17 -17
- package/src/peaks/util/setIDs.ts +6 -4
- package/src/prediction/dataStructure.ts +1 -3
- package/src/prediction/predictAll.ts +3 -2
- package/src/prediction/predictCOSY.ts +1 -1
- package/src/prediction/predictCarbon.ts +6 -6
- package/src/prediction/predictHMBC.ts +1 -1
- package/src/prediction/predictHSQC.ts +1 -1
- package/src/prediction/predictProton.ts +9 -9
- package/src/prediction/utils/getFilteredIDiaIDs.ts +3 -3
- package/src/prediction/utils/getNuclei.ts +2 -2
- package/src/prediction/utils/predict2D.ts +21 -25
- package/src/prediction/utils/queryByHOSE.ts +1 -1
- package/src/ranges/markSolventSignal.ts +8 -8
- package/src/ranges/rangesToACS.ts +6 -6
- package/src/ranges/rangesToXY.ts +6 -6
- package/src/signal/signalJoinCouplings.ts +9 -9
- package/src/signal/signalMultiplicityPattern.ts +2 -2
- package/src/signals/addDummySignals.ts +4 -4
- package/src/signals/hackSignalsToXY.ts +1 -1
- package/src/signals/optimization/getInternalSignals.ts +6 -6
- package/src/signals/optimization/getSumOfShapes.ts +1 -1
- package/src/signals/optimizeSignals.ts +3 -3
- package/src/signals/signals2DToZ.ts +4 -8
- package/src/signals/signalsJoin.ts +5 -5
- package/src/signals/signalsToFID.ts +1 -1
- package/src/signals/signalsToRanges.ts +3 -3
- package/src/signals/signalsToXY.ts +3 -3
- package/src/signals/simulation/signalsToSpinSystem.ts +3 -5
- package/src/signals/simulation/simulate1D.ts +2 -2
- package/src/signals/simulation/simulateXYPeaks.ts +16 -17
- package/src/signals/simulation/splitSpinSystem.ts +28 -25
- package/src/signals/utils/jAnalyzer.ts +38 -38
- package/src/types/Integrals.ts +1 -1
- package/src/types/Peaks/Peaks.ts +1 -1
- package/src/types/Ranges/Ranges.ts +1 -1
- package/src/types/Zones/Zone.ts +1 -1
- package/src/types/Zones/Zones.ts +1 -1
- package/src/utilities/getFrequency.ts +1 -1
- package/src/utilities/resurrectRange.ts +1 -1
- package/src/xy/xyAutoPeaksPicking.ts +3 -3
- package/src/xyz/quadrature.ts +2 -27
- package/src/xyz/util/fft2d/digitalFilter.ts +3 -3
- package/src/xyz/util/fft2d/fftDirectDimension.ts +4 -23
- package/src/xyz/util/fft2d/fftIndirectDimension.ts +123 -73
- package/src/xyz/util/fft2d/removeDCOffset.ts +1 -1
- package/src/xyz/util/fft2d/zeroFilling.ts +5 -6
- package/src/xyz/util/formatZone.ts +3 -3
- package/src/xyz/util/getMinMaxXY.ts +19 -0
- package/src/xyz/util/padData.ts +7 -7
- package/src/xyz/util/phaseCorrection/applyOverImag.ts +29 -0
- package/src/xyz/util/phaseCorrection/applyOverReal.ts +29 -0
- package/src/xyz/util/phaseCorrection/checkNmrData2DFourQuad.ts +12 -0
- package/src/xyz/util/phaseCorrection/checkNmrData2DTwoQuad.ts +11 -0
- package/src/xyz/util/phaseCorrection/getZMinMax.ts +10 -0
- package/src/xyz/xyzAutoSignalsPicking.ts +20 -19
- package/src/xyz/xyzBidimensionalFFT.ts +1 -20
- package/src/xyz/xyzJResAnalyzer.ts +21 -21
- package/src/xyz/xyzPhaseCorrectionDirectDimension.ts +52 -0
- package/src/xyz/xyzPhaseCorrectionIndirectDimension.ts +45 -0
- package/lib/assignment/utils/buildAssignments.js.map +0 -1
- package/lib/assignment/utils/createMapPossibleAssignments.js.map +0 -1
- package/lib/assignment/utils/exploreTreeRec.js.map +0 -1
- package/lib/assignment/utils/getAssignment/buildAssignments.js.map +0 -1
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +0 -1
- package/lib/assignment/utils/getAssignment/createMapPossibleAssignment.js.map +0 -1
- package/lib/assignment/utils/getAssignment/exploreTree.js.map +0 -1
- package/lib/assignment/utils/getAssignment/formatData.js.map +0 -1
- package/lib/assignment/utils/getAssignment/getIntegrationOfAttachedProtons.js.map +0 -1
- package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +0 -1
- package/lib/assignment/utils/getAssignment/getWorkFlow.js.map +0 -1
- package/lib/assignment/utils/getAssignment/groupCarbonTargetByIntegrationZone.js.map +0 -1
- package/lib/assignment/utils/getAssignment/isSpectraData1D.js.map +0 -1
- package/lib/assignment/utils/getAssignment/partialScore.js.map +0 -1
- package/lib/assignment/utils/getAssignment/searchIndices.js.map +0 -1
- package/lib/assignment/utils/partialScore.js.map +0 -1
- package/lib-esm/assignment/utils/buildAssignments.js.map +0 -1
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +0 -1
- package/lib-esm/assignment/utils/exploreTreeRec.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/createMapPossibleAssignment.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/exploreTree.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/formatData.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/getIntegrationOfAttachedProtons.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/getWorkFlow.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/groupCarbonTargetByIntegrationZone.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/isSpectraData1D.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/partialScore.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/searchIndices.js.map +0 -1
- package/lib-esm/assignment/utils/partialScore.js.map +0 -1
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/checkIDs.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/formatData.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.js +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.js +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.js +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/searchIndices.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/searchIndices.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/searchIndices.js +0 -0
- /package/src/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.ts +0 -0
- /package/src/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.ts +0 -0
- /package/src/assignment/utils/{getAssignment → generalAssignment}/searchIndices.ts +0 -0
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getInternalSignals.js","sourceRoot":"","sources":["../../../src/signals/optimization/getInternalSignals.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,UAAU,EAA4B,MAAM,yBAAyB,CAAC;AAC/E,OAAO,EAAE,kBAAkB,EAAE,MAAM,uBAAuB,CAAC;AAM3D,OAAO,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AACxD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEtD,MAAM,UAAU,GAAG,CAAC,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,oBAAoB,CAAC,CAAC;AA4ChE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAiB,EACjB,OAA+B,EAC/B,OAAkC;IAElC,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,
|
|
1
|
+
{"version":3,"file":"getInternalSignals.js","sourceRoot":"","sources":["../../../src/signals/optimization/getInternalSignals.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,UAAU,EAA4B,MAAM,yBAAyB,CAAC;AAC/E,OAAO,EAAE,kBAAkB,EAAE,MAAM,uBAAuB,CAAC;AAM3D,OAAO,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AACxD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEtD,MAAM,UAAU,GAAG,CAAC,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,oBAAoB,CAAC,CAAC;AA4ChE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAiB,EACjB,OAA+B,EAC/B,OAAkC;IAElC,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,MAAM,eAAe,GAAG,EAAE,CAAC;IAC3B,MAAM,EACJ,KAAK,EAAE,aAAa,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC3C,QAAQ,EAAE,UAAU,GAAG,OAAO,CAAC,GAAG,EAClC,SAAS,GAAG,CAAC,EACb,SAAS,GACV,GAAG,OAAO,CAAC;IAEZ,MAAM,iBAAiB,GAAG,gBAAgB,CAAC;QACzC,OAAO;QACP,IAAI;QACJ,UAAU;QACV,SAAS;QACT,KAAK,EAAE,OAAO,CAAC,KAAK;KACrB,CAAC,CAAC;IAEH,KAAK,MAAM,MAAM,IAAI,iBAAiB,EAAE;QACtC,MAAM,EAAE,KAAK,GAAG,EAAE,GAAG,aAAa,EAAE,EAAE,GAAG,MAAM,CAAC;QAEhD,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;YACf,KAAK,CAAC,IAAI,GAAG,SAAS,CAAC;SACxB;QAED,KAAK,CAAC,IAAI,IAAI,SAAS,CAAC;QACxB,MAAM,QAAQ,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC;QAEnC,MAAM,UAAU,GAAgB;YAC9B,OAAO;YACP,WAAW;YACX,GAAG,QAAQ,CAAC,aAAa,EAAE;SAC5B,CAAC;QAEF,MAAM,gBAAgB,GAA6B;YACjD,GAAG,EAAE,EAAE;YACP,GAAG,EAAE,EAAE;YACP,IAAI,EAAE,EAAE;YACR,kBAAkB,EAAE,EAAE;SACvB,CAAC;QAEF,KAAK,MAAM,SAAS,IAAI,UAAU,EAAE;YAClC,KAAK,MAAM,QAAQ,IAAI,UAAU,EAAE;gBACjC,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAC7B,gBAAgB,CAAC;oBACf,MAAM;oBACN,SAAS;oBACT,SAAS;oBACT,QAAQ;oBACR,OAAO;oBACP,QAAQ;iBACT,CAAC,CACH,CAAC;aACH;SACF;QAED,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;YACvC,KAAK,MAAM,QAAQ,IAAI,UAAU,EAAE;gBACjC,MAAM,SAAS,GAAG,UAAuB,CAAC;gBAC1C,MAAM,qBAAqB,GACzB,OAAO,EAAE,UAAU,EAAE,CAAC,SAAS,CAAC,EAAE,CAAC,QAAQ,CAAC,CAAC;gBAC/C,IAAI,qBAAqB,EAAE;oBACzB,IAAI,OAAO,qBAAqB,KAAK,QAAQ,EAAE;wBAC7C,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAC7B,kBAAkB,CAChB,qBAAqB,EACrB,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CACF,CAAC;qBACH;yBAAM;wBACL,MAAM,KAAK,GAAG,qBAAqB,CAAC,EAAE,SAAS,EAAE,CAAC,CAAC;wBACnD,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAC7B,kBAAkB,CAChB,KAAK,EACL,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CACF,CAAC;qBACH;iBACF;gBACD,IAAI,CAAC,iBAAiB,CAAC,SAAS,CAAC,EAAE;oBACjC,MAAM,IAAI,KAAK,CAAC,4BAA4B,SAAS,EAAE,CAAC,CAAC;iBAC1D;gBACD,MAAM,sBAAsB,GAAG,iBAAiB,CAAC,SAAS,CAAC,CAAC,QAAQ,CAAC,CAAC;gBACtE,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,sBAAsB,CAAC,EAAE,SAAS,EAAE,CAAC,CAAC,CAAC;aACxE;SACF;QAED,MAAM,SAAS,GAAG,KAAK,CAAC;QACxB,MAAM,OAAO,GAAG,SAAS,GAAG,UAAU,CAAC,MAAM,GAAG,CAAC,CAAC;QAElD,MAAM,iBAAiB,GAAG,OAAO,GAAG,CAAC,CAAC;QACtC,MAAM,eAAe,GAAG,iBAAiB,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,CAAC;QAEjE,KAAK,IAAI,eAAe,GAAG,SAAS,GAAG,CAAC,CAAC;QACzC,eAAe,CAAC,IAAI,CAAC;YACnB,KAAK,EAAE,KAAwB;YAC/B,QAAQ;YACR,MAAM;YACN,UAAU;YACV,gBAAgB;YAChB,SAAS;YACT,OAAO;YACP,iBAAiB;YACjB,eAAe;SAChB,CAAC,CAAC;KACJ;IAED,OAAO,eAAe,CAAC;AACzB,CAAC;AAED,SAAS,gBAAgB,CAAmB,OAM3C;IACC,MAAM,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAEhE,MAAM,eAAe,GAAG,CAAC,MAAc,EAAE,EAAE;QACzC,MAAM,KAAK,GAAG,gBAAgB,CAAC,CAAC,MAAM,CAAC,EAAE,EAAE,SAAS,EAAE,cAAc,EAAE,CAAC,EAAE,CAAC,CAAC;QAC3E,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAC9B,CAAC,OAAO,EAAE,IAAI,EAAE,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,EACxD,KAAK,CAAC,CAAC,CAAC,CACT,CAAC;QACF,MAAM,EAAE,CAAC,EAAE,YAAY,EAAE,GAAG,kBAAkB,CAAC,IAAI,EAAE,WAAW,CAAC,CAAC,CAAC,CAAC;QACpE,OAAO,YAAY,CAAC;IACtB,CAAC,CAAC;IAEF,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QAC5B,MAAM,EAAE,SAAS,GAAG,eAAe,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC;QACvD,OAAO;YACL,GAAG,MAAM;YACT,EAAE,EAAE,MAAM,CAAC,EAAE,IAAI,EAAE;YACnB,SAAS,EAAE,CAAC,SAAS,GAAG,UAAU,CAAC,GAAG,KAAK;SAC5C,CAAC;IACJ,CAAC,CAAC,CAAC;AACL,CAAC;AAED,SAAS,gBAAgB,CAAC,OASzB;IACC,MAAM,EAAE,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,QAAQ,EAAE,OAAO,EAAE,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE9E,mDAAmD;IACnD,MAAM,aAAa,GAAG,MAAM,EAAE,UAAU,EAAE,CAAC,SAAS,CAAC,EAAE,CAAC,QAAQ,CAAC,CAAC;IAClE,IAAI,aAAa,EAAE;QACjB,OAAO,kBAAkB,CACvB,aAAa,EACb,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CAAC;KACH;IAED,4EAA4E;IAE5E,MAAM,qBAAqB,GAAG,OAAO,EAAE,UAAU,EAAE,CAAC,SAAS,CAAC,EAAE,CAAC,QAAQ,CAAC,CAAC;IAC3E,IAAI,qBAAqB,EAAE;QACzB,IAAI,OAAO,qBAAqB,KAAK,QAAQ,EAAE;YAC7C,OAAO,kBAAkB,CACvB,qBAAqB,EACrB,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CAAC;SACH;aAAM;YACL,MAAM,KAAK,GAAG,qBAAqB,CAAC,MAAM,CAAC,CAAC;YAC5C,OAAO,kBAAkB,CACvB,KAAK,EACL,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CAAC;SACH;KACF;IAED,8CAA8C;IAC9C,IAAI,CAAC,iBAAiB,CAAC,SAAS,CAAC,EAAE;QACjC,MAAM,IAAI,KAAK,CAAC,4BAA4B,SAAS,EAAE,CAAC,CAAC;KAC1D;IACD,MAAM,sBAAsB,GAAG,iBAAiB,CAAC,SAAS,CAAC,CAAC,QAAQ,CAAC,CAAC;IACtE,OAAO,sBAAsB,CAAC,EAAE,MAAM,EAAE,KAAK,EAAE,QAAQ,EAAE,CAAC,CAAC;AAC7D,CAAC;AAED,SAAS,kBAAkB,CACzB,KAAa,EACb,SAAsC,EACtC,QAAgB,EAChB,OAA+B,EAC/B,SAAiB,EACjB,QAAiB;IAEjB,IAAI,SAAS,KAAK,WAAW,EAAE;QAC7B,IAAI,QAAQ,KAAK,oBAAoB,EAAE;YACrC,OAAO,KAAK,CAAC;SACd;aAAM;YACL,OAAO,QAAQ,KAAK,SAAS;gBAC3B,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,GAAG,OAAO,CAAC,KAAK;gBACpC,CAAC,CAAC,CAAC,KAAK,GAAG,OAAO,CAAC,GAAG,CAAC,GAAG,OAAO,CAAC,KAAK,CAAC;SAC3C;KACF;SAAM,IAAI,SAAS,KAAK,MAAM,EAAE;QAC/B,OAAO,KAAK,GAAG,SAAS,CAAC;KAC1B;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}
|
|
@@ -31,7 +31,7 @@ export function getSumOfShapes(internalSignals, options) {
|
|
|
31
31
|
}
|
|
32
32
|
return (currentX) => {
|
|
33
33
|
let totalY = 0;
|
|
34
|
-
for (
|
|
34
|
+
for (const peak of peaks) {
|
|
35
35
|
const { x, y, intensity, shape } = peak;
|
|
36
36
|
totalY += y * intensity * shape.fct(currentX - x);
|
|
37
37
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getSumOfShapes.js","sourceRoot":"","sources":["../../../src/signals/optimization/getSumOfShapes.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAA2B,MAAM,oBAAoB,CAAC;AAI/E,MAAM,wBAAwB,GAAqC;IACjE,cAAc,EAAE,CAAC;CAClB,CAAC;AACF,MAAM,UAAU,cAAc,CAC5B,eAAiC,EACjC,OAAgC;IAEhC,MAAM,iBAAiB,GAAG,EAAE,GAAG,wBAAwB,EAAE,GAAG,OAAO,EAAE,CAAC;IACtE,OAAO,SAAS,WAAW,CAAC,UAAoB;QAC9C,MAAM,KAAK,GAAQ,EAAE,CAAC;QACtB,KAAK,MAAM,cAAc,IAAI,eAAe,EAAE;YAC5C,MAAM,KAAK,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC;YACnD,MAAM,SAAS,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;YAC3D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzD,gDAAgD;gBAChD,cAAc,CAAC,QAAQ,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC;oBACnD,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;aAC5C;YACD,MAAM,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC,EAAE,CAAC;YAC3C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzC,SAAS,CAAC,CAAC,CAAC,CAAC,QAAQ;oBACnB,UAAU,CAAC,cAAc,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC;aACpD;YACD,MAAM,YAAY,GAAG,gBAAgB,CACnC;gBACE;oBACE,KAAK;oBACL,EAAE,EAAE,SAAS;iBACd;aACF,EACD,iBAAiB,CAClB,CAAC;YAEF,KAAK,CAAC,IAAI,CACR,GAAG,YAAY,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;gBAC3B,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,cAAc,CAAC,QAAQ,EAAE,GAAG,IAAI,EAAE,CAAC;YAChE,CAAC,CAAC,CACH,CAAC;SACH;QACD,OAAO,CAAC,QAAgB,EAAE,EAAE;YAC1B,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,
|
|
1
|
+
{"version":3,"file":"getSumOfShapes.js","sourceRoot":"","sources":["../../../src/signals/optimization/getSumOfShapes.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAA2B,MAAM,oBAAoB,CAAC;AAI/E,MAAM,wBAAwB,GAAqC;IACjE,cAAc,EAAE,CAAC;CAClB,CAAC;AACF,MAAM,UAAU,cAAc,CAC5B,eAAiC,EACjC,OAAgC;IAEhC,MAAM,iBAAiB,GAAG,EAAE,GAAG,wBAAwB,EAAE,GAAG,OAAO,EAAE,CAAC;IACtE,OAAO,SAAS,WAAW,CAAC,UAAoB;QAC9C,MAAM,KAAK,GAAQ,EAAE,CAAC;QACtB,KAAK,MAAM,cAAc,IAAI,eAAe,EAAE;YAC5C,MAAM,KAAK,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC;YACnD,MAAM,SAAS,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;YAC3D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzD,gDAAgD;gBAChD,cAAc,CAAC,QAAQ,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC;oBACnD,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;aAC5C;YACD,MAAM,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC,EAAE,CAAC;YAC3C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzC,SAAS,CAAC,CAAC,CAAC,CAAC,QAAQ;oBACnB,UAAU,CAAC,cAAc,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC;aACpD;YACD,MAAM,YAAY,GAAG,gBAAgB,CACnC;gBACE;oBACE,KAAK;oBACL,EAAE,EAAE,SAAS;iBACd;aACF,EACD,iBAAiB,CAClB,CAAC;YAEF,KAAK,CAAC,IAAI,CACR,GAAG,YAAY,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;gBAC3B,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,cAAc,CAAC,QAAQ,EAAE,GAAG,IAAI,EAAE,CAAC;YAChE,CAAC,CAAC,CACH,CAAC;SACH;QACD,OAAO,CAAC,QAAgB,EAAE,EAAE;YAC1B,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;gBACxB,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;gBACxC,MAAM,IAAI,CAAC,GAAG,SAAS,GAAG,KAAK,CAAC,GAAG,CAAC,QAAQ,GAAG,CAAC,CAAC,CAAC;aACnD;YACD,OAAO,MAAM,CAAC;QAChB,CAAC,CAAC;IACJ,CAAC,CAAC;AACJ,CAAC"}
|
|
@@ -16,14 +16,14 @@ const defaultDirectOptimizationOptions = {
|
|
|
16
16
|
};
|
|
17
17
|
export function optimizeSignals(data, signals, options) {
|
|
18
18
|
const { optimization = {}, simulation: simulationOptions, ...restOptions } = options;
|
|
19
|
-
|
|
19
|
+
const temp = xMinMaxValues(data.y);
|
|
20
20
|
const minMaxY = { ...temp, range: temp.max - temp.min };
|
|
21
21
|
const internalSignals = getInternalSignals(data, signals, minMaxY, {
|
|
22
22
|
frequency: simulationOptions.frequency,
|
|
23
23
|
...restOptions,
|
|
24
24
|
});
|
|
25
25
|
const { baseline: shiftValue = minMaxY.min } = options;
|
|
26
|
-
|
|
26
|
+
const normalizedY = new Float64Array(data.y.length);
|
|
27
27
|
for (let i = 0; i < data.y.length; i++) {
|
|
28
28
|
normalizedY[i] = (data.y[i] - shiftValue) / minMaxY.range;
|
|
29
29
|
}
|
|
@@ -54,7 +54,7 @@ export function optimizeSignals(data, signals, options) {
|
|
|
54
54
|
const [algorithm, defaultOptimizationOptions] = kind === 'direct'
|
|
55
55
|
? [directOptimization, defaultDirectOptimizationOptions]
|
|
56
56
|
: [levenbergMarquardt, defaultLMOptimizationOptions];
|
|
57
|
-
|
|
57
|
+
const fitted = algorithm({ x: data.x, y: normalizedY }, sumOfShapes, {
|
|
58
58
|
minValues,
|
|
59
59
|
maxValues,
|
|
60
60
|
initialValues,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"optimizeSignals.js","sourceRoot":"","sources":["../../src/signals/optimizeSignals.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,EAAE,MAAM,cAAc,CAAC;AAElC,OAAO,EAAE,kBAAkB,EAAE,MAAM,wBAAwB,CAAC;AAC5D,OAAO,EAAE,UAAU,EAAW,MAAM,yBAAyB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,uBAAuB,CAAC;AAKtD,OAAO,EAAE,kBAAkB,EAAE,MAAM,mCAAmC,CAAC;AACvE,OAAO,EACL,kBAAkB,GAGnB,MAAM,mCAAmC,CAAC;AAC3C,OAAO,EAAE,cAAc,EAAE,MAAM,+BAA+B,CAAC;AAC/D,OAAO,EACL,gBAAgB,GAEjB,MAAM,iCAAiC,CAAC;AAEzC,MAAM,4BAA4B,GAAG;IACnC,OAAO,EAAE,GAAG;IACZ,aAAa,EAAE,GAAG;IAClB,cAAc,EAAE,IAAI;CACrB,CAAC;AAEF,MAAM,gCAAgC,GAAG;IACvC,UAAU,EAAE,EAAE;CACf,CAAC;AA6BF,MAAM,UAAU,eAAe,CAC7B,IAAY,EACZ,OAAiB,EACjB,OAA+B;IAE/B,MAAM,EACJ,YAAY,GAAG,EAAE,EACjB,UAAU,EAAE,iBAAiB,EAC7B,GAAG,WAAW,EACf,GAAG,OAAO,CAAC;IACZ,
|
|
1
|
+
{"version":3,"file":"optimizeSignals.js","sourceRoot":"","sources":["../../src/signals/optimizeSignals.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,EAAE,MAAM,cAAc,CAAC;AAElC,OAAO,EAAE,kBAAkB,EAAE,MAAM,wBAAwB,CAAC;AAC5D,OAAO,EAAE,UAAU,EAAW,MAAM,yBAAyB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,uBAAuB,CAAC;AAKtD,OAAO,EAAE,kBAAkB,EAAE,MAAM,mCAAmC,CAAC;AACvE,OAAO,EACL,kBAAkB,GAGnB,MAAM,mCAAmC,CAAC;AAC3C,OAAO,EAAE,cAAc,EAAE,MAAM,+BAA+B,CAAC;AAC/D,OAAO,EACL,gBAAgB,GAEjB,MAAM,iCAAiC,CAAC;AAEzC,MAAM,4BAA4B,GAAG;IACnC,OAAO,EAAE,GAAG;IACZ,aAAa,EAAE,GAAG;IAClB,cAAc,EAAE,IAAI;CACrB,CAAC;AAEF,MAAM,gCAAgC,GAAG;IACvC,UAAU,EAAE,EAAE;CACf,CAAC;AA6BF,MAAM,UAAU,eAAe,CAC7B,IAAY,EACZ,OAAiB,EACjB,OAA+B;IAE/B,MAAM,EACJ,YAAY,GAAG,EAAE,EACjB,UAAU,EAAE,iBAAiB,EAC7B,GAAG,WAAW,EACf,GAAG,OAAO,CAAC;IACZ,MAAM,IAAI,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IACnC,MAAM,OAAO,GAAG,EAAE,GAAG,IAAI,EAAE,KAAK,EAAE,IAAI,CAAC,GAAG,GAAG,IAAI,CAAC,GAAG,EAAE,CAAC;IAExD,MAAM,eAAe,GAAG,kBAAkB,CAAC,IAAI,EAAE,OAAO,EAAE,OAAO,EAAE;QACjE,SAAS,EAAE,iBAAiB,CAAC,SAAS;QACtC,GAAG,WAAW;KACf,CAAC,CAAC;IACH,MAAM,EAAE,QAAQ,EAAE,UAAU,GAAG,OAAO,CAAC,GAAG,EAAE,GAAG,OAAO,CAAC;IACvD,MAAM,WAAW,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;IACpD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACtC,WAAW,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,UAAU,CAAC,GAAG,OAAO,CAAC,KAAK,CAAC;KAC3D;IAED,MAAM,QAAQ,GACZ,eAAe,CAAC,eAAe,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,eAAe,GAAG,CAAC,CAAC;IAClE,MAAM,SAAS,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IAC7C,MAAM,SAAS,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IAC7C,MAAM,aAAa,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACjD,MAAM,mBAAmB,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACvD,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,MAAM,cAAc,IAAI,eAAe,EAAE;QAC5C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACzD,SAAS,CAAC,KAAK,CAAC,GAAG,cAAc,CAAC,gBAAgB,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;YAC1D,SAAS,CAAC,KAAK,CAAC,GAAG,cAAc,CAAC,gBAAgB,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;YAC1D,aAAa,CAAC,KAAK,CAAC,GAAG,cAAc,CAAC,gBAAgB,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;YAC/D,mBAAmB,CAAC,KAAK,EAAE,CAAC;gBAC1B,cAAc,CAAC,gBAAgB,CAAC,kBAAkB,CAAC,CAAC,CAAC,CAAC;SACzD;QACD,KACE,IAAI,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,EACxC,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,GAAG,cAAc,CAAC,MAAM,CAAC,EAAE,CAAC,MAAM,EACtE,CAAC,EAAE,EACH;YACA,SAAS,CAAC,KAAK,CAAC,GAAG,cAAc,CAAC,gBAAgB,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;YAC1D,SAAS,CAAC,KAAK,CAAC,GAAG,cAAc,CAAC,gBAAgB,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;YAC1D,aAAa,CAAC,KAAK,CAAC,GAAG,cAAc,CAAC,gBAAgB,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;YAC/D,mBAAmB,CAAC,KAAK,EAAE,CAAC;gBAC1B,cAAc,CAAC,gBAAgB,CAAC,kBAAkB,CAAC,CAAC,CAAC,CAAC;SACzD;KACF;IACD,MAAM,WAAW,GAAG,cAAc,CAAC,eAAe,EAAE,iBAAiB,CAAC,CAAC;IAEvE,MAAM,EAAE,IAAI,EAAE,OAAO,EAAE,mBAAmB,EAAE,GAAG,YAAY,CAAC;IAE5D,MAAM,CAAC,SAAS,EAAE,0BAA0B,CAAC,GAC3C,IAAI,KAAK,QAAQ;QACf,CAAC,CAAC,CAAC,kBAAkB,EAAE,gCAAgC,CAAC;QACxD,CAAC,CAAC,CAAC,kBAAkB,EAAE,4BAA4B,CAAC,CAAC;IAEzD,MAAM,MAAM,GAAG,SAAS,CAAC,EAAE,CAAC,EAAE,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,WAAW,EAAE,EAAE,WAAW,EAAE;QACnE,SAAS;QACT,SAAS;QACT,aAAa;QACb,kBAAkB,EAAE,mBAAmB;QACvC,GAAG,0BAA0B;QAC7B,GAAG,mBAAmB;KACvB,CAAC,CAAC;IAEH,MAAM,YAAY,GAAG,MAAM,CAAC,eAAe,CAAC;IAC5C,MAAM,UAAU,GAAG,EAAE,CAAC;IAEtB,KAAK,MAAM,cAAc,IAAI,eAAe,EAAE;QAC5C,MAAM,EAAE,iBAAiB,EAAE,GAAG,cAAc,CAAC;QAC7C,MAAM,EAAE,GAAG,cAAc,CAAC,MAAM,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,SAAS,EAAE,CAAC,EAAE,EAAE;YACvD,SAAS,CAAC,QAAQ,GAAG,YAAY,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC;YACzD,OAAO,SAAS,CAAC;QACnB,CAAC,CAAC,CAAC;QAEH,MAAM,KAAK,GAAG,YAAY,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC;QACrD,MAAM,QAAQ,GAAG,gBAAgB,CAAC,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE,CAAC,EAAE,iBAAiB,CAAC,CAAC;QAEtE,MAAM,SAAS,GACb,YAAY,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,KAAK,GAAG,UAAU,CAAC;QAE1E,MAAM,QAAQ,GAAoB,EAAE,CAAC;QACrC,KAAK,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,IAAI,QAAQ,EAAE;YAC/B,MAAM,IAAI,GAAG;gBACX,EAAE,EAAE,EAAE,EAAE;gBACR,CAAC;gBACD,CAAC,EAAE,SAAS,GAAG,CAAC;gBAChB,KAAK,EAAE,CAAC;gBACR,KAAK,EAAE,EAAE,GAAG,cAAc,CAAC,KAAK,EAAE;aACnC,CAAC;YACF,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzD,uCAAuC;gBACvC,IAAI,CAAC,KAAK,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC;oBACtC,YAAY,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;aAC9C;YAED,IAAI,CAAC,KAAK,CAAC,IAAI,IAAI,iBAAiB,CAAC,SAAS,CAAC;YAC/C,IAAI,CAAC,KAAK,GAAG,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,WAAW,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;YACjE,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;QAED,UAAU,CAAC,IAAI,CAAC;YACd,KAAK;YACL,EAAE;YACF,KAAK,EAAE,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,EAAE;YAC/B,SAAS;YACT,KAAK,EAAE,QAAQ;SAChB,CAAC,CAAC;KACJ;IAED,OAAO,UAAU,CAAC;AACpB,CAAC"}
|
|
@@ -1,6 +1,7 @@
|
|
|
1
1
|
import { generateSpectrum2D } from 'spectrum-generator';
|
|
2
2
|
export function signals2DToZ(signals, options = {}) {
|
|
3
|
-
|
|
3
|
+
const { from = -1, to = 12, nbPoints = 512, factor = 3 } = options;
|
|
4
|
+
let { width = 0.02 } = options;
|
|
4
5
|
const peaks = signals.reduce((acc, { x, y }) => {
|
|
5
6
|
acc.x.push(x.delta);
|
|
6
7
|
acc.y.push(y.delta);
|
|
@@ -24,7 +25,7 @@ function ensureXYNumber(input) {
|
|
|
24
25
|
return typeof input !== 'object' ? { x: input, y: input } : { ...input };
|
|
25
26
|
}
|
|
26
27
|
function mergeClosePeaks(peaksIn) {
|
|
27
|
-
|
|
28
|
+
const peaks = JSON.parse(JSON.stringify(peaksIn));
|
|
28
29
|
for (let i = 0; i < peaks.x.length; i++) {
|
|
29
30
|
for (let j = i + 1; j < peaks.x.length; j++) {
|
|
30
31
|
if (peaks.x[i] === peaks.x[j] && peaks.y[i] === peaks.y[j]) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signals2DToZ.js","sourceRoot":"","sources":["../../src/signals/signals2DToZ.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,oBAAoB,CAAC;AAqCxD,MAAM,UAAU,YAAY,CAC1B,OAAsB,EACtB,UAA+B,EAAE;IAEjC,
|
|
1
|
+
{"version":3,"file":"signals2DToZ.js","sourceRoot":"","sources":["../../src/signals/signals2DToZ.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,oBAAoB,CAAC;AAqCxD,MAAM,UAAU,YAAY,CAC1B,OAAsB,EACtB,UAA+B,EAAE;IAEjC,MAAM,EAAE,IAAI,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,EAAE,QAAQ,GAAG,GAAG,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAEnE,IAAI,EAAE,KAAK,GAAG,IAAI,EAAE,GAAG,OAAO,CAAC;IAE/B,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;IAE9B,OAAO,kBAAkB,CAAC,eAAe,CAAC,KAAK,CAAC,EAAE;QAChD,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;YACL,MAAM;SACP;KACF,CAAC,CAAC;AACL,CAAC;AAED,SAAS,cAAc,CAAC,KAAwB;IAC9C,OAAO,OAAO,KAAK,KAAK,QAAQ,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,EAAE,GAAG,KAAK,EAAE,CAAC;AAC3E,CAAC;AAED,SAAS,eAAe,CAAC,OAAqB;IAC5C,MAAM,KAAK,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAClD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE;gBAC1D,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;gBACzB,KAAK,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;gBACrB,KAAK,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;gBACrB,KAAK,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;gBACrB,CAAC,EAAE,CAAC;aACL;SACF;KACF;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}
|
|
@@ -31,10 +31,10 @@ export function signalsJoin(signals, options = {}) {
|
|
|
31
31
|
// we group them by diaIDs
|
|
32
32
|
const copySignals = JSON.parse(JSON.stringify(signals));
|
|
33
33
|
const groupedSignals = {};
|
|
34
|
-
for (
|
|
34
|
+
for (const signal of copySignals) {
|
|
35
35
|
signal.js = signal.js.sort(localeCompareJcouplingKeys);
|
|
36
36
|
const keyDiaIDs = signal.diaIDs.join(' ');
|
|
37
|
-
|
|
37
|
+
const id = `${keyDiaIDs} ${signal.js
|
|
38
38
|
.map((j) => `${j.diaIDs.join(' ')} ${j.pathLength}`)
|
|
39
39
|
.sort(localeCompare)
|
|
40
40
|
.join(' ')}`;
|
|
@@ -47,7 +47,7 @@ export function signalsJoin(signals, options = {}) {
|
|
|
47
47
|
let newSignals = [];
|
|
48
48
|
Object.values(groupedSignals).forEach((group) => {
|
|
49
49
|
// joining couplings only if diaID and pathLength are equal
|
|
50
|
-
|
|
50
|
+
const js = [];
|
|
51
51
|
for (let i = 0; i < group[0].js.length; i++) {
|
|
52
52
|
const coupling = group[0].js[i];
|
|
53
53
|
js.push({
|
|
@@ -57,7 +57,7 @@ export function signalsJoin(signals, options = {}) {
|
|
|
57
57
|
coupling: xMean(group.map((item) => item.js[i].coupling)),
|
|
58
58
|
});
|
|
59
59
|
}
|
|
60
|
-
|
|
60
|
+
const signal = {
|
|
61
61
|
id: generateID(),
|
|
62
62
|
nbAtoms: xSum(group.map((item) => item.nbAtoms || 0)),
|
|
63
63
|
delta: xMean(group.map((item) => item.delta)),
|
|
@@ -75,7 +75,7 @@ export function signalsJoin(signals, options = {}) {
|
|
|
75
75
|
});
|
|
76
76
|
newSignals = newSignals
|
|
77
77
|
.map((signal) => {
|
|
78
|
-
|
|
78
|
+
const newSignal = signalJoinCouplings(signal, {
|
|
79
79
|
tolerance,
|
|
80
80
|
ignoreDiaIDs,
|
|
81
81
|
});
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,uBAAuB,CAAC;AAEpD,OAAO,EAAE,mBAAmB,EAAE,MAAM,+BAA+B,CAAC;AAwBpE,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,UAAU,EAAE,CAAC;IAClD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,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,UAAU;gBAAE,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;SACvE;KACF;AACH,CAAC;AACD;;GAEG;AACH,MAAM,UAAU,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,GAA8C,EAAE,CAAC;IAErE,KAAK,
|
|
1
|
+
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,uBAAuB,CAAC;AAEpD,OAAO,EAAE,mBAAmB,EAAE,MAAM,+BAA+B,CAAC;AAwBpE,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,UAAU,EAAE,CAAC;IAClD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,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,UAAU;gBAAE,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;SACvE;KACF;AACH,CAAC;AACD;;GAEG;AACH,MAAM,UAAU,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,GAA8C,EAAE,CAAC;IAErE,KAAK,MAAM,MAAM,IAAI,WAAW,EAAE;QAChC,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,MAAM,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aACjC,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,UAAU,EAAE,CACxE;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,2DAA2D;QAC3D,MAAM,EAAE,GAA8B,EAAE,CAAC;QACzC,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,UAAU,EAAE,QAAQ,CAAC,UAAU;gBAC/B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,KAAK,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aAC1D,CAAC,CAAC;SACJ;QACD,MAAM,MAAM,GAA4B;YACtC,EAAE,EAAE,UAAU,EAAE;YAChB,OAAO,EAAE,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACrD,KAAK,EAAE,KAAK,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC7C,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,MAAM,SAAS,GAAG,mBAAmB,CAAC,MAAM,EAAE;YAC5C,SAAS;YACT,YAAY;SACb,CAA4B,CAAC;QAC9B,IAAI,SAAS,CAAC,EAAE,EAAE;YAChB,SAAS,CAAC,YAAY;gBACpB,SAAS,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;oBACrB,CAAC,CAAC,SAAS,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,YAAY,CAAC,CAAC,IAAI,CAAC,EAAE,CAAC;oBAClD,CAAC,CAAC,GAAG,CAAC;SACX;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"}
|
|
@@ -12,7 +12,7 @@ const twoPi = Math.PI * 2;
|
|
|
12
12
|
*/
|
|
13
13
|
export function signalsToFID(signals, options) {
|
|
14
14
|
const { lb = 1, from = 0, to = 10, nbPoints = 1024, frequency = 400, maxClusterSize = 8, } = options;
|
|
15
|
-
|
|
15
|
+
const spinSystem = signalsToSpinSystem(signals);
|
|
16
16
|
spinSystem.clusters = splitSpinSystem(spinSystem, {
|
|
17
17
|
frequency,
|
|
18
18
|
maxClusterSize,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToFID.js","sourceRoot":"","sources":["../../src/signals/signalsToFID.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AAExD,OAAO,EAAE,WAAW,EAAE,MAAM,4BAA4B,CAAC;AAGzD,OAAO,EAAE,mBAAmB,EAAE,MAAM,kCAAkC,CAAC;AACvE,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AAC/D,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AAkC/D,MAAM,KAAK,GAAG,IAAI,CAAC,EAAE,GAAG,CAAC,CAAC;AAE1B;;;;;GAKG;AACH,MAAM,UAAU,YAAY,CAC1B,OAAsB,EACtB,OAA4B;IAE5B,MAAM,EACJ,EAAE,GAAG,CAAC,EACN,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,QAAQ,GAAG,IAAI,EACf,SAAS,GAAG,GAAG,EACf,cAAc,GAAG,CAAC,GACnB,GAAG,OAAO,CAAC;IAEZ,
|
|
1
|
+
{"version":3,"file":"signalsToFID.js","sourceRoot":"","sources":["../../src/signals/signalsToFID.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AAExD,OAAO,EAAE,WAAW,EAAE,MAAM,4BAA4B,CAAC;AAGzD,OAAO,EAAE,mBAAmB,EAAE,MAAM,kCAAkC,CAAC;AACvE,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AAC/D,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AAkC/D,MAAM,KAAK,GAAG,IAAI,CAAC,EAAE,GAAG,CAAC,CAAC;AAE1B;;;;;GAKG;AACH,MAAM,UAAU,YAAY,CAC1B,OAAsB,EACtB,OAA4B;IAE5B,MAAM,EACJ,EAAE,GAAG,CAAC,EACN,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,QAAQ,GAAG,IAAI,EACf,SAAS,GAAG,GAAG,EACf,cAAc,GAAG,CAAC,GACnB,GAAG,OAAO,CAAC;IAEZ,MAAM,UAAU,GAAG,mBAAmB,CAAC,OAAO,CAAC,CAAC;IAEhD,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,MAAM,KAAK,GAAG,eAAe,CAAC,UAAU,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,MAAM,EAAE,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACtC,MAAM,EAAE,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IAEtC,MAAM,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,CAAC;IAC/B,MAAM,eAAe,GAAG,QAAQ,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC,CAAC;IACpD,MAAM,IAAI,GAAG,eAAe,CAAC;QAC3B,IAAI,EAAE,QAAQ;QACd,IAAI,EAAE,CAAC;QACP,EAAE,EAAE,eAAe;KACpB,CAAC,CAAC;IAEH,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;QACtB,MAAM,EAAE,GAAG,CAAC,GAAG,SAAS,GAAG,KAAK,CAAC;QACjC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,EAAE,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;YACpC,EAAE,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;SACrC;KACF;IAED,MAAM,EAAE,UAAU,EAAE,GAAG,MAAM,EAAE,GAAG,WAAW,CAC3C,EAAE,EAAE,EAAE,EAAE,EAAE,EACV;QACE,aAAa,EAAE,CAAC;QAChB,OAAO,EAAE;YACP,MAAM,EAAE,QAAQ;YAChB,MAAM,EAAE;gBACN;oBACE,KAAK,EAAE,CAAC;oBACR,KAAK,EAAE;wBACL,IAAI,EAAE,aAAa;wBACnB,OAAO,EAAE;4BACP,EAAE,EAAE,eAAe,GAAG,CAAC,QAAQ,GAAG,CAAC,CAAC;4BACpC,EAAE;yBACH;qBACF;iBACF;aACF;SACF;KACF,CACF,CAAC;IACF,OAAO,MAAM,CAAC;AAChB,CAAC"}
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import { rangeFromSignal } from '../utilities/rangeFromSignal';
|
|
3
3
|
function checkNbAtoms(signals) {
|
|
4
|
-
for (
|
|
4
|
+
for (const signal of signals) {
|
|
5
5
|
if (!signal.nbAtoms)
|
|
6
6
|
throw new Error('nbAtoms is mandatory');
|
|
7
7
|
}
|
|
@@ -18,9 +18,9 @@ export function signalsToRanges(signals, options = {}) {
|
|
|
18
18
|
signal.to = fromTo.to;
|
|
19
19
|
});
|
|
20
20
|
wrapped = wrapped.sort((signal1, signal2) => signal1.from - signal2.from);
|
|
21
|
-
|
|
21
|
+
const ranges = [];
|
|
22
22
|
let range = {};
|
|
23
|
-
for (
|
|
23
|
+
for (const signal of wrapped) {
|
|
24
24
|
if (range.from === undefined || signal.from > range.to) {
|
|
25
25
|
range = {
|
|
26
26
|
id: generateID(),
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToRanges.js","sourceRoot":"","sources":["../../src/signals/signalsToRanges.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAGhD,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AA2B/D,SAAS,YAAY,CACnB,OAAsB;IAEtB,KAAK,
|
|
1
|
+
{"version":3,"file":"signalsToRanges.js","sourceRoot":"","sources":["../../src/signals/signalsToRanges.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAGhD,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AA2B/D,SAAS,YAAY,CACnB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,UAAU,eAAe,CAC7B,OAAsB,EACtB,UAAkC,EAAE;IAEpC,YAAY,CAAC,OAAO,CAAC,CAAC;IAEtB,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAEtD,IAAI,OAAO,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC;QACrC,QAAQ,EAAE,MAAM;KACjB,CAAC,CAAoB,CAAC;IAEvB,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,EAAE;QACzB,MAAM,MAAM,GAAG,eAAe,CAAC,MAAM,CAAC,QAAQ,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC;QAC1E,MAAM,CAAC,IAAI,GAAG,MAAM,CAAC,IAAI,CAAC;QAC1B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;IACxB,CAAC,CAAC,CAAC;IAEH,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC,OAAO,EAAE,OAAO,EAAE,EAAE,CAAC,OAAO,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE1E,MAAM,MAAM,GAAqB,EAAE,CAAC;IACpC,IAAI,KAAK,GAAG,EAAoB,CAAC;IACjC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,KAAK,CAAC,IAAI,KAAK,SAAS,IAAI,MAAM,CAAC,IAAI,GAAG,KAAK,CAAC,EAAE,EAAE;YACtD,KAAK,GAAG;gBACN,EAAE,EAAE,UAAU,EAAE;gBAChB,IAAI,EAAE,MAAM,CAAC,IAAI;gBACjB,EAAE,EAAE,MAAM,CAAC,EAAE;gBACb,WAAW,EAAE,MAAM,CAAC,QAAQ,CAAC,OAAO;gBACpC,OAAO,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC;aAC3B,CAAC;YACF,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACpB;aAAM;YACL,KAAK,CAAC,WAAW,IAAI,MAAM,CAAC,QAAQ,CAAC,OAAO,CAAC;YAC7C,IAAI,MAAM,CAAC,EAAE,GAAG,KAAK,CAAC,EAAE;gBAAE,KAAK,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;YAC/C,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC;SACrC;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC"}
|
|
@@ -21,7 +21,7 @@ function checkForMandatory(signals) {
|
|
|
21
21
|
*/
|
|
22
22
|
export function signalsToXY(signals, options = {}) {
|
|
23
23
|
checkForMandatory(signals);
|
|
24
|
-
|
|
24
|
+
const { frequency = 400, shape = {
|
|
25
25
|
kind: 'gaussian',
|
|
26
26
|
}, from = 0, to = 10, lineWidth = 1, nbPoints = 16 * 1024, maxValue = 1e8, maxClusterSize = 8, } = options;
|
|
27
27
|
if (signals.length === 0) {
|
|
@@ -30,12 +30,12 @@ export function signalsToXY(signals, options = {}) {
|
|
|
30
30
|
y: Array.from(new Float64Array(nbPoints)),
|
|
31
31
|
};
|
|
32
32
|
}
|
|
33
|
-
|
|
33
|
+
const spinSystem = signalsToSpinSystem(signals);
|
|
34
34
|
spinSystem.clusters = splitSpinSystem(spinSystem, {
|
|
35
35
|
frequency,
|
|
36
36
|
maxClusterSize,
|
|
37
37
|
});
|
|
38
|
-
|
|
38
|
+
const spectrum = simulate1D(spinSystem, {
|
|
39
39
|
frequency,
|
|
40
40
|
from,
|
|
41
41
|
to,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,eAAe,EAAE,QAAQ,EAAE,YAAY,EAAE,MAAM,uBAAuB,CAAC;AAMhF,OAAO,EAAE,mBAAmB,EAAE,MAAM,kCAAkC,CAAC;AACvE,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AACrD,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;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,MAAM,UAAU,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,
|
|
1
|
+
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,eAAe,EAAE,QAAQ,EAAE,YAAY,EAAE,MAAM,uBAAuB,CAAC;AAMhF,OAAO,EAAE,mBAAmB,EAAE,MAAM,kCAAkC,CAAC;AACvE,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AACrD,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;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,MAAM,UAAU,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EACJ,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,eAAe,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;YAChD,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;SAC1C,CAAC;KACH;IAED,MAAM,UAAU,GAAG,mBAAmB,CAAC,OAAO,CAAC,CAAC;IAEhD,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG,UAAU,CAAC,UAAU,EAAE;QACtC,SAAS;QACT,IAAI;QACJ,EAAE;QACF,QAAQ;QACR,SAAS;QACT,cAAc;QACd,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;QAC9C,QAAQ,CAAC,CAAC,GAAG,QAAQ,CAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACtD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC"}
|
|
@@ -26,10 +26,10 @@ export function signalsToSpinSystem(signals) {
|
|
|
26
26
|
}
|
|
27
27
|
//create the coupling matrix
|
|
28
28
|
for (let i = 0; i < nSpins; i++) {
|
|
29
|
-
|
|
29
|
+
const { atoms: signalAssignment, js: jCoupling } = signals[i];
|
|
30
30
|
const fromIndex = signalAssignment[0];
|
|
31
31
|
for (const jcoupling of jCoupling) {
|
|
32
|
-
|
|
32
|
+
const { coupling, atoms } = jcoupling;
|
|
33
33
|
const toIndex = atoms[0];
|
|
34
34
|
couplingConstants.set(ids[fromIndex], ids[toIndex], coupling);
|
|
35
35
|
couplingConstants.set(ids[toIndex], ids[fromIndex], coupling);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/signalsToSpinSystem.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AAMnC,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;
|
|
1
|
+
{"version":3,"file":"signalsToSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/signalsToSpinSystem.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AAMnC,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAUvE,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,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;QACzD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,KAAK;gBAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;SAC7D;KACF;AACH,CAAC;AAED,MAAM,UAAU,mBAAmB,CAAC,OAAsB;IACxD,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,MAAM,GAAG,OAAO,CAAC,MAAM,CAAC;IAC9B,MAAM,cAAc,GAAa,IAAI,KAAK,CAAC,MAAM,CAAC,CAAC;IACnD,MAAM,iBAAiB,GAAG,MAAM,CAAC,KAAK,CAAC,MAAM,EAAE,MAAM,CAAC,CAAC;IACvD,8BAA8B;IAC9B,MAAM,GAAG,GAAQ,EAAE,CAAC;IACpB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;QAC/B,cAAc,CAAC,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;QACrC,MAAM,KAAK,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,GAAG,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;KAChB;IACD,4BAA4B;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;QAC/B,MAAM,EAAE,KAAK,EAAE,gBAAgB,EAAE,EAAE,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;QAC9D,MAAM,SAAS,GAAG,gBAAgB,CAAC,CAAC,CAAC,CAAC;QACtC,KAAK,MAAM,SAAS,IAAI,SAAS,EAAE;YACjC,MAAM,EAAE,QAAQ,EAAE,KAAK,EAAE,GAAG,SAAS,CAAC;YACtC,MAAM,OAAO,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;YACzB,iBAAiB,CAAC,GAAG,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,GAAG,CAAC,OAAO,CAAC,EAAE,QAAQ,CAAC,CAAC;YAC9D,iBAAiB,CAAC,GAAG,CAAC,GAAG,CAAC,OAAO,CAAC,EAAE,GAAG,CAAC,SAAS,CAAC,EAAE,QAAQ,CAAC,CAAC;SAC/D;KACF;IAED,OAAO,qBAAqB,CAAC;QAC3B,iBAAiB;QACjB,cAAc;KACf,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -5,11 +5,11 @@ import { simulateXYPeaks } from './simulateXYPeaks';
|
|
|
5
5
|
* This function simulates a one dimensional nmr spectrum. This function returns an array containing the relative intensities of the spectrum in the specified simulation window (from-to).
|
|
6
6
|
*/
|
|
7
7
|
export function simulate1D(spinSystemInput, options = {}) {
|
|
8
|
-
|
|
8
|
+
const { lineWidth = 1, frequency: frequencyMHz = 400, from = 0, to = 10, nbPoints = 1024, shape = {
|
|
9
9
|
kind: 'gaussian',
|
|
10
10
|
}, } = options;
|
|
11
11
|
const spinSystem = ensureSpinSystemProps(spinSystemInput);
|
|
12
|
-
|
|
12
|
+
const peakWidth = lineWidth / frequencyMHz;
|
|
13
13
|
const xyPeaks = simulateXYPeaks(spinSystem, options);
|
|
14
14
|
return generateSpectrum(xyPeaks, {
|
|
15
15
|
generator: {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAGtD,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAGvE,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAEpD;;GAEG;AACH,MAAM,UAAU,UAAU,CACxB,eAA2B,EAC3B,UAA6B,EAAE;IAE/B,
|
|
1
|
+
{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAGtD,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAGvE,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAEpD;;GAEG;AACH,MAAM,UAAU,UAAU,CACxB,eAA2B,EAC3B,UAA6B,EAAE;IAE/B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,EAAE,YAAY,GAAG,GAAG,EAC7B,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,QAAQ,GAAG,IAAI,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,GACF,GAAG,OAAO,CAAC;IAEZ,MAAM,UAAU,GAAG,qBAAqB,CAAC,eAAe,CAAC,CAAC;IAC1D,MAAM,SAAS,GAAG,SAAS,GAAG,YAAY,CAAC;IAE3C,MAAM,OAAO,GAAG,eAAe,CAAC,UAAU,EAAE,OAAO,CAAC,CAAC;IAErD,OAAO,gBAAgB,CAAC,OAAO,EAAE;QAC/B,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;SACT;QACD,WAAW,EAAE;YACX,KAAK;YACL,KAAK,EAAE,SAAS;SACjB;KACF,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -9,7 +9,7 @@ export function simulateXYPeaks(
|
|
|
9
9
|
* The SpinSystem object to be simulated
|
|
10
10
|
*/
|
|
11
11
|
spinSystemInput, options = {}) {
|
|
12
|
-
|
|
12
|
+
const { lineWidth = 1, maxClusterSize = 8, frequency: frequencyMHz = 400, } = options;
|
|
13
13
|
const spinSystem = ensureSpinSystemProps(spinSystemInput);
|
|
14
14
|
const chemicalShifts = spinSystem.chemicalShifts.slice();
|
|
15
15
|
for (let i = 0; i < chemicalShifts.length; i++) {
|
|
@@ -18,11 +18,11 @@ spinSystemInput, options = {}) {
|
|
|
18
18
|
const levels = spinSystem.levels;
|
|
19
19
|
const xyPeaks = [];
|
|
20
20
|
for (const cluster of spinSystem.clusters) {
|
|
21
|
-
|
|
21
|
+
const clusterFake = cluster.map((cluster) => cluster < 0 ? -cluster - 1 : cluster);
|
|
22
22
|
let weight = 1;
|
|
23
23
|
let sumI = 0;
|
|
24
|
-
|
|
25
|
-
|
|
24
|
+
const frequencies = [];
|
|
25
|
+
const intensities = [];
|
|
26
26
|
if (cluster.length > maxClusterSize) {
|
|
27
27
|
// This is a single spin, but the cluster exceeds the maxClusterSize criteria
|
|
28
28
|
// we use the simple multiplicity algorithm
|
|
@@ -34,8 +34,8 @@ spinSystemInput, options = {}) {
|
|
|
34
34
|
frequencies.push(-chemicalShifts[index]);
|
|
35
35
|
for (let i = 0; i < cluster.length; i++) {
|
|
36
36
|
if (cluster[i] < 0) {
|
|
37
|
-
|
|
38
|
-
|
|
37
|
+
const jc = spinSystem.couplingConstants.get(index, clusterFake[i]) / 2;
|
|
38
|
+
const currentSize = frequencies.length;
|
|
39
39
|
for (let j = 0; j < currentSize; j++) {
|
|
40
40
|
frequencies.push(frequencies[j] + jc);
|
|
41
41
|
frequencies[j] -= jc;
|
|
@@ -85,7 +85,7 @@ spinSystemInput, options = {}) {
|
|
|
85
85
|
assignmentMatrix.forEachNonZero((i, j, v) => {
|
|
86
86
|
if (v > 0) {
|
|
87
87
|
for (let k = 0; k < V.columns; k++) {
|
|
88
|
-
|
|
88
|
+
const element = V.get(j, k);
|
|
89
89
|
if (element !== 0) {
|
|
90
90
|
rhoip.set(i, k, rhoip.get(i, k) + element);
|
|
91
91
|
}
|
|
@@ -97,7 +97,7 @@ spinSystemInput, options = {}) {
|
|
|
97
97
|
assignmentMatrix.forEachNonZero((i, j, v) => {
|
|
98
98
|
if (v < 0) {
|
|
99
99
|
for (let k = 0; k < V.columns; k++) {
|
|
100
|
-
|
|
100
|
+
const element = V.get(j, k);
|
|
101
101
|
if (element !== 0) {
|
|
102
102
|
rhoip2.set(i, k, rhoip2.get(i, k) + element);
|
|
103
103
|
}
|
|
@@ -124,8 +124,8 @@ spinSystemInput, options = {}) {
|
|
|
124
124
|
val = Math.min(Math.abs(val), Math.abs(v));
|
|
125
125
|
val *= val;
|
|
126
126
|
sumI += val;
|
|
127
|
-
|
|
128
|
-
|
|
127
|
+
const valFreq = diagB[i] - diagB[j];
|
|
128
|
+
const insertIn = binarySearch(frequencies, valFreq, (a, b) => a - b);
|
|
129
129
|
if (insertIn < 0) {
|
|
130
130
|
frequencies.splice(-1 - insertIn, 0, valFreq);
|
|
131
131
|
intensities.splice(-1 - insertIn, 0, val);
|
|
@@ -189,19 +189,18 @@ function getHamiltonian(chemicalShifts, couplingConstants, multiplicity, conMatr
|
|
|
189
189
|
}
|
|
190
190
|
const clusterHam = new SparseMatrix(hamSize, hamSize);
|
|
191
191
|
for (let pos = 0; pos < cluster.length; pos++) {
|
|
192
|
-
|
|
192
|
+
const n = cluster[pos];
|
|
193
193
|
const L = getPauliMatrix(multiplicity[n]);
|
|
194
|
-
let A1, B1;
|
|
195
194
|
let temp = 1;
|
|
196
195
|
for (let i = 0; i < pos; i++) {
|
|
197
196
|
temp *= multiplicity[cluster[i]];
|
|
198
197
|
}
|
|
199
|
-
A1 = SparseMatrix.eye(temp);
|
|
198
|
+
const A1 = SparseMatrix.eye(temp);
|
|
200
199
|
temp = 1;
|
|
201
200
|
for (let i = pos + 1; i < cluster.length; i++) {
|
|
202
201
|
temp *= multiplicity[cluster[i]];
|
|
203
202
|
}
|
|
204
|
-
B1 = SparseMatrix.eye(temp);
|
|
203
|
+
const B1 = SparseMatrix.eye(temp);
|
|
205
204
|
const alpha = chemicalShifts[n];
|
|
206
205
|
const kronProd = A1.kroneckerProduct(L.z).kroneckerProduct(B1);
|
|
207
206
|
clusterHam.add(kronProd.mul(alpha));
|
|
@@ -209,17 +208,16 @@ function getHamiltonian(chemicalShifts, couplingConstants, multiplicity, conMatr
|
|
|
209
208
|
const k = cluster[pos2];
|
|
210
209
|
if (conMatrix.get(n, k) === 1) {
|
|
211
210
|
const S = getPauliMatrix(multiplicity[k]);
|
|
212
|
-
let A2, B2;
|
|
213
211
|
let temp = 1;
|
|
214
212
|
for (let i = 0; i < pos2; i++) {
|
|
215
213
|
temp *= multiplicity[cluster[i]];
|
|
216
214
|
}
|
|
217
|
-
A2 = SparseMatrix.eye(temp);
|
|
215
|
+
const A2 = SparseMatrix.eye(temp);
|
|
218
216
|
temp = 1;
|
|
219
217
|
for (let i = pos2 + 1; i < cluster.length; i++) {
|
|
220
218
|
temp *= multiplicity[cluster[i]];
|
|
221
219
|
}
|
|
222
|
-
B2 = SparseMatrix.eye(temp);
|
|
220
|
+
const B2 = SparseMatrix.eye(temp);
|
|
223
221
|
const kron1 = A1.kroneckerProduct(L.x)
|
|
224
222
|
.kroneckerProduct(B1)
|
|
225
223
|
.mmul(A2.kroneckerProduct(S.x).kroneckerProduct(B2));
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"simulateXYPeaks.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulateXYPeaks.ts"],"names":[],"mappings":"AAAA,OAAO,YAAY,MAAM,eAAe,CAAC;AACzC,OAAO,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,WAAW,CAAC;AAGxC,OAAO,EAAE,YAAY,EAAE,MAAM,kBAAkB,CAAC;AAGhD,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAEvE,OAAO,cAAc,MAAM,kBAAkB,CAAC;AAE9C,MAAM,UAAU,GAAG,IAAI,CAAC;AAwCxB,MAAM,UAAU,eAAe;AAC7B;;GAEG;AACH,eAA2B,EAC3B,UAA6B,EAAE;IAE/B,
|
|
1
|
+
{"version":3,"file":"simulateXYPeaks.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulateXYPeaks.ts"],"names":[],"mappings":"AAAA,OAAO,YAAY,MAAM,eAAe,CAAC;AACzC,OAAO,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,WAAW,CAAC;AAGxC,OAAO,EAAE,YAAY,EAAE,MAAM,kBAAkB,CAAC;AAGhD,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAEvE,OAAO,cAAc,MAAM,kBAAkB,CAAC;AAE9C,MAAM,UAAU,GAAG,IAAI,CAAC;AAwCxB,MAAM,UAAU,eAAe;AAC7B;;GAEG;AACH,eAA2B,EAC3B,UAA6B,EAAE;IAE/B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,cAAc,GAAG,CAAC,EAClB,SAAS,EAAE,YAAY,GAAG,GAAG,GAC9B,GAAG,OAAO,CAAC;IAEZ,MAAM,UAAU,GAAG,qBAAqB,CAAC,eAAe,CAAC,CAAC;IAE1D,MAAM,cAAc,GAAG,UAAU,CAAC,cAAc,CAAC,KAAK,EAAE,CAAC;IACzD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC9C,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,GAAG,YAAY,CAAC;KACtD;IAED,MAAM,MAAM,GAAG,UAAU,CAAC,MAAM,CAAC;IAEjC,MAAM,OAAO,GAAoC,EAAE,CAAC;IACpD,KAAK,MAAM,OAAO,IAAI,UAAU,CAAC,QAAQ,EAAE;QACzC,MAAM,WAAW,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,EAAE,CAC1C,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CACrC,CAAC;QACF,IAAI,MAAM,GAAG,CAAC,CAAC;QACf,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,MAAM,WAAW,GAAa,EAAE,CAAC;QACjC,MAAM,WAAW,GAAa,EAAE,CAAC;QACjC,IAAI,OAAO,CAAC,MAAM,GAAG,cAAc,EAAE;YACnC,6EAA6E;YAC7E,2CAA2C;YAC3C,uEAAuE;YACvE,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,OAAO,OAAO,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC;gBAAC,CAAC;YAC7B,KAAK,GAAG,OAAO,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;YAC3B,WAAW,CAAC,IAAI,CAAC,CAAC,cAAc,CAAC,KAAK,CAAC,CAAC,CAAC;YACzC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACvC,IAAI,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,EAAE;oBAClB,MAAM,EAAE,GACN,UAAU,CAAC,iBAAiB,CAAC,GAAG,CAAC,KAAK,EAAE,WAAW,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;oBAC9D,MAAM,WAAW,GAAG,WAAW,CAAC,MAAM,CAAC;oBACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,EAAE,CAAC,EAAE,EAAE;wBACpC,WAAW,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC;wBACtC,WAAW,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC;qBACtB;iBACF;aACF;YAED,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;YAClC,IAAI,GAAG,WAAW,CAAC,MAAM,CAAC;YAC1B,MAAM,GAAG,CAAC,CAAC;YAEX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;gBAC7B,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;aACrB;SACF;aAAM;YACL,MAAM,WAAW,GAAG,cAAc,CAChC,cAAc,EACd,UAAU,CAAC,iBAAiB,EAC5B,MAAM,EACN,UAAU,CAAC,YAAY,EACvB,WAAW,CACZ,CAAC;YACF,MAAM,OAAO,GAAG,WAAW,CAAC,IAAI,CAAC;YACjC,uDAAuD;YACvD,+CAA+C;YAC/C,MAAM,GAAG,GAAG,IAAI,GAAG,CAAC,WAAW,CAAC,CAAC;YACjC,MAAM,CAAC,GAAG,GAAG,CAAC,iBAAiB,CAAC;YAChC,MAAM,KAAK,GAAG,GAAG,CAAC,eAAe,CAAC;YAClC,MAAM,gBAAgB,GAAG,IAAI,YAAY,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;YAC5D,MAAM,OAAO,GAAG,OAAO,CAAC,MAAM,CAAC;YAC/B,MAAM,GAAG,CAAC,CAAC;YACX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;gBAChC,MAAM,CAAC,GAAG,cAAc,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;gBAEjD,IAAI,IAAI,GAAG,CAAC,CAAC;gBACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;oBAC1B,IAAI,IAAI,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC;iBAChC;gBACD,MAAM,CAAC,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;gBAEjC,IAAI,GAAG,CAAC,CAAC;gBACT,KAAK,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBACpC,IAAI,IAAI,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC;iBAChC;gBACD,MAAM,CAAC,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;gBACjC,MAAM,OAAO,GAAG,CAAC,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC;gBAC5D,IAAI,OAAO,CAAC,CAAC,CAAC,IAAI,CAAC,EAAE;oBACnB,gBAAgB,CAAC,GAAG,CAAC,OAAO,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;oBAClD,MAAM,EAAE,CAAC;iBACV;qBAAM;oBACL,gBAAgB,CAAC,GAAG,CAAC,OAAO,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;iBAC/C;aACF;YACD,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;YAC3C,gBAAgB,CAAC,cAAc,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;gBAC1C,IAAI,CAAC,GAAG,CAAC,EAAE;oBACT,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,CAAC,EAAE,EAAE;wBAClC,MAAM,OAAO,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAC5B,IAAI,OAAO,KAAK,CAAC,EAAE;4BACjB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC;yBAC5C;qBACF;iBACF;gBACD,OAAO,CAAC,CAAC;YACX,CAAC,CAAC,CAAC;YAEH,IAAI,MAAM,GAAG,KAAK,CAAC,KAAK,EAAE,CAAC;YAC3B,gBAAgB,CAAC,cAAc,CAAC,CAAC,CAAS,EAAE,CAAS,EAAE,CAAS,EAAE,EAAE;gBAClE,IAAI,CAAC,GAAG,CAAC,EAAE;oBACT,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,CAAC,EAAE,EAAE;wBAClC,MAAM,OAAO,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAC5B,IAAI,OAAO,KAAK,CAAC,EAAE;4BACjB,MAAM,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC;yBAC9C;qBACF;iBACF;gBACD,OAAO,CAAC,CAAC;YACX,CAAC,CAAC,CAAC;YACH,MAAM,EAAE,GAAG,CAAC,CAAC,SAAS,EAAE,CAAC;YAEzB,KAAK,GAAG,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YACvB,MAAM,WAAW,GAAG,IAAI,YAAY,CAAC,KAAK,CAAC,SAAS,EAAE,EAAE;gBACtD,SAAS,EAAE,UAAU;aACtB,CAAC,CAAC;YACH,YAAY,CAAC,WAAW,EAAE,UAAU,CAAC,CAAC;YAEtC,MAAM,GAAG,EAAE,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;YACzB,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,MAAM,CAAC,SAAS,EAAE,EAAE;gBACxD,SAAS,EAAE,UAAU;aACtB,CAAC,CAAC;YACH,YAAY,CAAC,cAAc,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;gBACtC,OAAO,CAAC,CAAC;YACX,CAAC,CAAC,CAAC;YACH,YAAY,CAAC,YAAY,EAAE,UAAU,CAAC,CAAC;YACvC,YAAY,CAAC,cAAc,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;gBACtC,IAAI,GAAG,GAAG,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;gBAC1B,GAAG,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,EAAE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC3C,GAAG,IAAI,GAAG,CAAC;gBAEX,IAAI,IAAI,GAAG,CAAC;gBACZ,MAAM,OAAO,GAAG,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;gBACpC,MAAM,QAAQ,GAAG,YAAY,CAC3B,WAAW,EACX,OAAO,EACP,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,CAAC,CAChC,CAAC;gBACF,IAAI,QAAQ,GAAG,CAAC,EAAE;oBAChB,WAAW,CAAC,MAAM,CAAC,CAAC,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,OAAO,CAAC,CAAC;oBAC9C,WAAW,CAAC,MAAM,CAAC,CAAC,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,GAAG,CAAC,CAAC;iBAC3C;qBAAM;oBACL,WAAW,CAAC,QAAQ,CAAC,IAAI,GAAG,CAAC;iBAC9B;YACH,CAAC,CAAC,CAAC;SACJ;QAED,MAAM,OAAO,GAAG,WAAW,CAAC,MAAM,CAAC;QACnC,IAAI,OAAO,GAAG,CAAC,EAAE;YACf,MAAM,IAAI,IAAI,CAAC;YACf,MAAM,IAAI,GAAG,SAAS,GAAG,EAAE,CAAC;YAC5B,IAAI,OAAO,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;YAC7B,IAAI,IAAI,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;YAC1B,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;gBAChC,IAAI,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC,CAAC,GAAG,OAAO,GAAG,KAAK,CAAC,GAAG,IAAI,EAAE;oBACrD,IAAI,IAAI,WAAW,CAAC,CAAC,CAAC,CAAC;oBACvB,OAAO,IAAI,WAAW,CAAC,CAAC,CAAC,CAAC;oBAC1B,KAAK,EAAE,CAAC;iBACT;qBAAM;oBACL,OAAO,CAAC,IAAI,CAAC;wBACX,CAAC,EAAE,CAAC,OAAO,GAAG,KAAK,GAAG,YAAY;wBAClC,CAAC,EAAE,IAAI,GAAG,MAAM;qBACjB,CAAC,CAAC;oBACH,OAAO,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;oBACzB,IAAI,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;oBACtB,KAAK,GAAG,CAAC,CAAC;iBACX;aACF;YAED,OAAO,CAAC,IAAI,CAAC;gBACX,CAAC,EAAE,CAAC,OAAO,GAAG,KAAK,GAAG,YAAY;gBAClC,CAAC,EAAE,IAAI,GAAG,MAAM;aACjB,CAAC,CAAC;SACJ;KACF;IAED,OAAO,OAAO,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC;AACjD,CAAC;AAED,SAAS,YAAY,CAAC,CAAe,EAAE,GAAW;IAChD,CAAC,CAAC,cAAc,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3B,IAAI,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,GAAG;YAAE,OAAO,CAAC,CAAC;QACjC,OAAO,CAAC,CAAC;IACX,CAAC,CAAC,CAAC;AACL,CAAC;AACD;;;;;;;;GAQG;AACH,SAAS,cAAc,CACrB,cAAwB,EACxB,iBAAkC,EAClC,YAAsB,EACtB,SAA0B,EAC1B,OAAiB;IAEjB,IAAI,OAAO,GAAG,CAAC,CAAC;IAChB,KAAK,MAAM,OAAO,IAAI,OAAO,EAAE;QAC7B,OAAO,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC;KAClC;IAED,MAAM,UAAU,GAAG,IAAI,YAAY,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;IAEtD,KAAK,IAAI,GAAG,GAAG,CAAC,EAAE,GAAG,GAAG,OAAO,CAAC,MAAM,EAAE,GAAG,EAAE,EAAE;QAC7C,MAAM,CAAC,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC;QAEvB,MAAM,CAAC,GAAG,cAAc,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC;QAE1C,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,GAAG,EAAE,CAAC,EAAE,EAAE;YAC5B,IAAI,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;SAClC;QACD,MAAM,EAAE,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;QAElC,IAAI,GAAG,CAAC,CAAC;QACT,KAAK,IAAI,CAAC,GAAG,GAAG,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC7C,IAAI,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;SAClC;QACD,MAAM,EAAE,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;QAElC,MAAM,KAAK,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC;QAChC,MAAM,QAAQ,GAAG,EAAE,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,gBAAgB,CAAC,EAAE,CAAC,CAAC;QAC/D,UAAU,CAAC,GAAG,CAAC,QAAQ,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC;QACpC,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,OAAO,CAAC,MAAM,EAAE,IAAI,EAAE,EAAE;YAChD,MAAM,CAAC,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;YACxB,IAAI,SAAS,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,EAAE;gBAC7B,MAAM,CAAC,GAAG,cAAc,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC;gBAE1C,IAAI,IAAI,GAAG,CAAC,CAAC;gBACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;oBAC7B,IAAI,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;iBAClC;gBACD,MAAM,EAAE,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;gBAElC,IAAI,GAAG,CAAC,CAAC;gBACT,KAAK,IAAI,CAAC,GAAG,IAAI,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC9C,IAAI,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;iBAClC;gBACD,MAAM,EAAE,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;gBAElC,MAAM,KAAK,GAAG,EAAE,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC;qBACnC,gBAAgB,CAAC,EAAE,CAAC;qBACpB,IAAI,CAAC,EAAE,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,gBAAgB,CAAC,EAAE,CAAC,CAAC,CAAC;gBACvD,KAAK,CAAC,GAAG,CACP,EAAE,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC;qBACrB,gBAAgB,CAAC,EAAE,CAAC;qBACpB,GAAG,CAAC,CAAC,CAAC,CAAC;qBACP,IAAI,CAAC,EAAE,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,gBAAgB,CAAC,EAAE,CAAC,CAAC,CACvD,CAAC;gBACF,KAAK,CAAC,GAAG,CACP,EAAE,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC;qBACrB,gBAAgB,CAAC,EAAE,CAAC;qBACpB,IAAI,CAAC,EAAE,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,gBAAgB,CAAC,EAAE,CAAC,CAAC,CACvD,CAAC;gBAEF,UAAU,CAAC,GAAG,CAAC,KAAK,CAAC,GAAG,CAAC,iBAAiB,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;aAC5D;SACF;KACF;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}
|
|
@@ -3,25 +3,28 @@ import { Matrix } from 'ml-matrix';
|
|
|
3
3
|
import { ensureSpinSystemProps } from '../utils/ensureSpinSystemProps';
|
|
4
4
|
export function splitSpinSystem(spinSystemInput, options = {}) {
|
|
5
5
|
const spinSystem = ensureSpinSystemProps(spinSystemInput);
|
|
6
|
-
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
10
|
-
|
|
11
|
-
|
|
6
|
+
const { chemicalShifts, couplingConstants, connectivity } = spinSystem;
|
|
7
|
+
const { frequency = 400, maxClusterSize = 8 } = options;
|
|
8
|
+
const betas = calculateBetas(chemicalShifts, couplingConstants, frequency);
|
|
9
|
+
const initClusters = agnes(betas, {
|
|
10
|
+
method: 'single',
|
|
11
|
+
isDistanceMatrix: true,
|
|
12
|
+
});
|
|
13
|
+
const clusterList = [];
|
|
14
|
+
const nSpins = chemicalShifts.length;
|
|
12
15
|
splitCluster(initClusters, clusterList, {
|
|
13
16
|
maxClusterSize,
|
|
14
17
|
force: false,
|
|
15
18
|
nSpins,
|
|
16
19
|
connectivity,
|
|
17
20
|
});
|
|
18
|
-
|
|
19
|
-
|
|
20
|
-
|
|
21
|
+
const mergedClusters = mergeClusters(clusterList, maxClusterSize);
|
|
22
|
+
const nClusters = mergedClusters.length;
|
|
23
|
+
const clusters = new Array(nClusters);
|
|
21
24
|
for (let j = 0; j < nClusters; j++) {
|
|
22
25
|
clusters[j] = [];
|
|
23
26
|
for (let i = 0; i < nSpins; i++) {
|
|
24
|
-
|
|
27
|
+
const element = mergedClusters[j][i];
|
|
25
28
|
if (element === 0)
|
|
26
29
|
continue;
|
|
27
30
|
clusters[j].push(element < 0 ? -(i + 1) : i);
|
|
@@ -30,14 +33,14 @@ export function splitSpinSystem(spinSystemInput, options = {}) {
|
|
|
30
33
|
return clusters;
|
|
31
34
|
}
|
|
32
35
|
function splitCluster(cluster, clusterList, options) {
|
|
33
|
-
|
|
36
|
+
const { maxClusterSize, force, nSpins, connectivity } = options;
|
|
34
37
|
if (!force && cluster.size <= maxClusterSize) {
|
|
35
38
|
clusterList.push(getMembers(cluster.indices(), nSpins));
|
|
36
39
|
}
|
|
37
40
|
else {
|
|
38
|
-
for (
|
|
41
|
+
for (const child of cluster.children) {
|
|
39
42
|
if (child.size <= maxClusterSize) {
|
|
40
|
-
|
|
43
|
+
const members = getMembers(child.indices(), nSpins);
|
|
41
44
|
// Add the neighbors that shares at least 1 coupling with the given cluster
|
|
42
45
|
let count = 0;
|
|
43
46
|
for (let i = 0; i < nSpins; i++) {
|
|
@@ -80,15 +83,15 @@ function splitCluster(cluster, clusterList, options) {
|
|
|
80
83
|
}
|
|
81
84
|
}
|
|
82
85
|
function calculateBetas(chemicalShifts, couplingConstants, frequency) {
|
|
83
|
-
|
|
84
|
-
|
|
85
|
-
|
|
86
|
+
const nRows = couplingConstants.rows;
|
|
87
|
+
const nColumns = couplingConstants.columns;
|
|
88
|
+
const betas = Matrix.zeros(nRows, nRows);
|
|
86
89
|
// Before clustering, we must add hidden couplingConstants, we could use molecular information if available
|
|
87
90
|
for (let i = 0; i < nRows; i++) {
|
|
88
91
|
for (let j = i; j < nColumns; j++) {
|
|
89
|
-
|
|
92
|
+
const element = couplingConstants.get(i, j);
|
|
90
93
|
if (chemicalShifts[i] - chemicalShifts[j] !== 0) {
|
|
91
|
-
|
|
94
|
+
const value = 1 -
|
|
92
95
|
Math.abs(element / ((chemicalShifts[i] - chemicalShifts[j]) * frequency));
|
|
93
96
|
betas.set(i, j, value);
|
|
94
97
|
betas.set(j, i, value);
|
|
@@ -103,8 +106,8 @@ function calculateBetas(chemicalShifts, couplingConstants, frequency) {
|
|
|
103
106
|
}
|
|
104
107
|
function mergeClusters(list, maxClusterSize) {
|
|
105
108
|
for (let i = list.length - 1; i >= 0; i--) {
|
|
106
|
-
|
|
107
|
-
|
|
109
|
+
const clusterA = list[i];
|
|
110
|
+
const nElements = clusterA.length;
|
|
108
111
|
let index = 0;
|
|
109
112
|
// Is it a candidate to be merged?
|
|
110
113
|
while (index < nElements && clusterA[index++] !== -1)
|
|
@@ -112,7 +115,7 @@ function mergeClusters(list, maxClusterSize) {
|
|
|
112
115
|
if (index >= nElements)
|
|
113
116
|
continue;
|
|
114
117
|
for (let j = list.length - 1; j >= i + 1; j--) {
|
|
115
|
-
|
|
118
|
+
const clusterB = list[j];
|
|
116
119
|
// Do they have common elements?
|
|
117
120
|
let count = 0;
|
|
118
121
|
let common = 0;
|
|
@@ -139,8 +142,8 @@ function mergeClusters(list, maxClusterSize) {
|
|
|
139
142
|
return list;
|
|
140
143
|
}
|
|
141
144
|
function getMembers(cluster, nSpins) {
|
|
142
|
-
|
|
143
|
-
for (
|
|
145
|
+
const members = new Int16Array(nSpins);
|
|
146
|
+
for (const e of cluster) {
|
|
144
147
|
members[e] = 1;
|
|
145
148
|
}
|
|
146
149
|
return members;
|