nmr-processing 7.4.3 → 8.2.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/lib/assignment/getAssignments.js +1 -1
- package/lib/assignment/getAssignments.js.map +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib/databases/getDatabase.d.ts +6 -1
- package/lib/databases/getDatabase.js +13 -3
- package/lib/databases/getDatabase.js.map +1 -1
- package/lib/index.d.ts +4 -2
- package/lib/index.js +3 -1
- package/lib/index.js.map +1 -1
- package/lib/peaks/NMRPeak1D.d.ts +0 -1
- package/lib/peaks/peaksToRanges.d.ts +16 -0
- package/lib/peaks/peaksToRanges.js +2 -1
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/solventSuppression.d.ts +3 -0
- package/lib/peaks/solventSuppression.js +155 -0
- package/lib/peaks/solventSuppression.js.map +1 -0
- package/lib/peaks/util/jAnalyzer.d.ts +1 -1
- package/lib/peaks/util/jAnalyzer.js +3 -2
- package/lib/peaks/util/jAnalyzer.js.map +1 -1
- package/lib/prediction/predictAllSpectra.d.ts +22 -4
- package/lib/prediction/predictAllSpectra.js +102 -16
- package/lib/prediction/predictAllSpectra.js.map +1 -1
- package/lib/ranges/markSolventSignal.d.ts +3 -0
- package/lib/ranges/markSolventSignal.js +107 -0
- package/lib/ranges/markSolventSignal.js.map +1 -0
- package/lib/ranges/rangesToXY.js +27 -3
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signals/addDummySignals.d.ts +2 -0
- package/lib/signals/addDummySignals.js +56 -0
- package/lib/signals/addDummySignals.js.map +1 -0
- package/lib/signals/hackSignalsToXY.js +2 -48
- package/lib/signals/hackSignalsToXY.js.map +1 -1
- package/lib/signals/simulation/simulate1D.d.ts +1 -39
- package/lib/signals/simulation/simulate1D.js +13 -240
- package/lib/signals/simulation/simulate1D.js.map +1 -1
- package/lib/signals/simulation/simulateXYPeaks.d.ts +47 -0
- package/lib/signals/simulation/simulateXYPeaks.js +246 -0
- package/lib/signals/simulation/simulateXYPeaks.js.map +1 -0
- package/lib/utilities/getFrequency.d.ts +1 -1
- package/lib/utilities/getFrequency.js +4 -4
- package/lib/utilities/getFrequency.js.map +1 -1
- package/lib/xyz/NMRSignal2D.d.ts +3 -3
- package/lib/xyz/util/formatZone.d.ts +3 -0
- package/lib/xyz/util/formatZone.js +38 -0
- package/lib/xyz/util/formatZone.js.map +1 -0
- package/lib/xyz/xyzAutoZonesPicking.d.ts +1 -2
- package/lib/xyz/xyzAutoZonesPicking.js +2 -34
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.d.ts +6 -1
- package/lib/xyz/xyzJResAnalyzer.js +9 -8
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/assignment/getAssignments.js +1 -1
- package/lib-esm/assignment/getAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib-esm/databases/getDatabase.js +13 -3
- package/lib-esm/databases/getDatabase.js.map +1 -1
- package/lib-esm/index.js +3 -1
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +1 -1
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/solventSuppression.js +151 -0
- package/lib-esm/peaks/solventSuppression.js.map +1 -0
- package/lib-esm/peaks/util/jAnalyzer.js +3 -2
- package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
- package/lib-esm/prediction/predictAllSpectra.js +102 -16
- package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
- package/lib-esm/ranges/markSolventSignal.js +100 -0
- package/lib-esm/ranges/markSolventSignal.js.map +1 -0
- package/lib-esm/ranges/rangesToXY.js +27 -3
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signals/addDummySignals.js +52 -0
- package/lib-esm/signals/addDummySignals.js.map +1 -0
- package/lib-esm/signals/hackSignalsToXY.js +2 -48
- package/lib-esm/signals/hackSignalsToXY.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js +14 -238
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/signals/simulation/simulateXYPeaks.js +239 -0
- package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -0
- package/lib-esm/utilities/getFrequency.js +1 -1
- package/lib-esm/utilities/getFrequency.js.map +1 -1
- package/lib-esm/xyz/util/formatZone.js +34 -0
- package/lib-esm/xyz/util/formatZone.js.map +1 -0
- package/lib-esm/xyz/xyzAutoZonesPicking.js +1 -33
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +9 -8
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +14 -12
- package/src/assignment/getAssignments.ts +1 -1
- package/src/assignment/utils/getAssignment/checkIDs.ts +1 -1
- package/src/databases/getDatabase.ts +19 -2
- package/src/index.ts +5 -2
- package/src/peaks/NMRPeak1D.ts +0 -1
- package/src/peaks/peaksToRanges.ts +1 -1
- package/src/peaks/solventSuppression.ts +209 -0
- package/src/peaks/util/jAnalyzer.ts +5 -3
- package/src/prediction/predictAllSpectra.ts +151 -14
- package/src/ranges/markSolventSignal.ts +121 -0
- package/src/ranges/rangesToXY.ts +33 -4
- package/src/signals/addDummySignals.ts +77 -0
- package/src/signals/hackSignalsToXY.ts +2 -72
- package/src/signals/simulation/simulate1D.ts +14 -319
- package/src/signals/simulation/simulateXYPeaks.ts +332 -0
- package/src/utilities/getFrequency.ts +1 -1
- package/src/xyz/NMRSignal2D.ts +3 -3
- package/src/xyz/util/formatZone.ts +36 -0
- package/src/xyz/xyzAutoZonesPicking.ts +1 -35
- package/src/xyz/xyzJResAnalyzer.ts +14 -7
- package/lib/constants/gyromagneticRatio.d.ts +0 -6
- package/lib/constants/gyromagneticRatio.js +0 -26
- package/lib/constants/gyromagneticRatio.js.map +0 -1
- package/lib-esm/constants/gyromagneticRatio.js +0 -23
- package/lib-esm/constants/gyromagneticRatio.js.map +0 -1
- package/src/constants/gyromagneticRatio.ts +0 -49
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1
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|
|
@@ -1,36 +1,122 @@
|
|
|
1
|
+
import { signals2DToZ } from '../signals/signals2DToZ';
|
|
1
2
|
import { signalsToXY } from '../signals/signalsToXY';
|
|
3
|
+
import { getFrequency } from '../utilities/getFrequency';
|
|
2
4
|
import { predictAll } from './predictAll';
|
|
3
|
-
/**
|
|
4
|
-
* This function will generate an object compatible with NMR-ium
|
|
5
|
-
*
|
|
6
|
-
* @param molecule
|
|
7
|
-
* @param options
|
|
8
|
-
*/
|
|
9
5
|
export async function predictAllSpectra(molecule, options = {}) {
|
|
10
|
-
const
|
|
6
|
+
const { simulation: simulationOptions = { oneD: {}, twoD: {} }, prediction: predictionOptions = {}, } = options;
|
|
7
|
+
const predictions = await predictAll(molecule, predictionOptions);
|
|
11
8
|
const spectra = [];
|
|
12
9
|
const result = { spectra, molecules: [{ molfile: predictions.molfile }] };
|
|
13
|
-
|
|
10
|
+
const oneDOptions = {
|
|
11
|
+
...{
|
|
12
|
+
proton: { from: 0, to: 14 },
|
|
13
|
+
carbon: { from: 0, to: 200 },
|
|
14
|
+
nbPoints: 4098,
|
|
15
|
+
lineWidth: 0.03,
|
|
16
|
+
},
|
|
17
|
+
...(simulationOptions.oneD || {}),
|
|
18
|
+
};
|
|
19
|
+
const twoDOptions = {
|
|
20
|
+
...{
|
|
21
|
+
from: { x: oneDOptions.proton.from, y: oneDOptions.carbon.from },
|
|
22
|
+
to: { x: oneDOptions.proton.to, y: oneDOptions.carbon.to },
|
|
23
|
+
nbPoints: { x: 1024, y: 1024 },
|
|
24
|
+
},
|
|
25
|
+
...(simulationOptions.twoD || {}),
|
|
26
|
+
};
|
|
27
|
+
for (const experiment in predictions) {
|
|
28
|
+
switch (experiment) {
|
|
29
|
+
case 'carbon':
|
|
30
|
+
case 'proton': {
|
|
31
|
+
spectra.push(get1DSpectrum(predictions[experiment], {
|
|
32
|
+
nbPoints: oneDOptions.nbPoints,
|
|
33
|
+
lineWidth: oneDOptions.lineWidth,
|
|
34
|
+
...oneDOptions[experiment],
|
|
35
|
+
experiment,
|
|
36
|
+
frequency: simulationOptions.frequency,
|
|
37
|
+
}));
|
|
38
|
+
break;
|
|
39
|
+
}
|
|
40
|
+
case 'cosy':
|
|
41
|
+
case 'hsqc':
|
|
42
|
+
case 'hmbc': {
|
|
43
|
+
spectra.push(get2DSpectrum(predictions[experiment], {
|
|
44
|
+
...twoDOptions,
|
|
45
|
+
experiment,
|
|
46
|
+
frequency: simulationOptions.frequency,
|
|
47
|
+
}));
|
|
48
|
+
break;
|
|
49
|
+
}
|
|
50
|
+
default:
|
|
51
|
+
break;
|
|
52
|
+
}
|
|
53
|
+
}
|
|
14
54
|
return result;
|
|
15
55
|
}
|
|
16
|
-
function
|
|
17
|
-
const {
|
|
56
|
+
function get2DSpectrum(prediction, options) {
|
|
57
|
+
const { signals, zones, nuclei } = prediction;
|
|
58
|
+
const { frequency: baseFrequency, experiment } = options;
|
|
59
|
+
const width = get2DWidth(nuclei);
|
|
60
|
+
const frequency = calculateFrequency(nuclei, baseFrequency);
|
|
61
|
+
const spectrumData = signals2DToZ(signals, {
|
|
62
|
+
...options,
|
|
63
|
+
width,
|
|
64
|
+
factor: 3,
|
|
65
|
+
});
|
|
66
|
+
const spectrum = {
|
|
67
|
+
data: { ...spectrumData, noise: 0.01 },
|
|
68
|
+
info: {
|
|
69
|
+
nucleus: nuclei,
|
|
70
|
+
originFrequency: frequency,
|
|
71
|
+
baseFrequency: frequency,
|
|
72
|
+
pulseSequence: experiment,
|
|
73
|
+
experiment: '2d',
|
|
74
|
+
},
|
|
75
|
+
zones: { values: zones },
|
|
76
|
+
};
|
|
77
|
+
return spectrum;
|
|
78
|
+
}
|
|
79
|
+
function get2DWidth(nucleus) {
|
|
80
|
+
return nucleus[0] === nucleus[1] ? 0.02 : { x: 0.02, y: 0.2133 };
|
|
81
|
+
}
|
|
82
|
+
function get1DSpectrum(prediction, options) {
|
|
83
|
+
const { frequency = 400, experiment } = options;
|
|
84
|
+
const { signals, nucleus } = prediction;
|
|
85
|
+
const realFrequency = calculateFrequency(nucleus, frequency);
|
|
86
|
+
const { x, y } = signalsToXY(signals, {
|
|
87
|
+
...options,
|
|
88
|
+
frequency: realFrequency,
|
|
89
|
+
});
|
|
18
90
|
const spectrum = {
|
|
19
|
-
id: '',
|
|
20
91
|
// todo Array.from is temporary for the developement
|
|
21
92
|
data: { x: Array.from(x), re: Array.from(y), im: null },
|
|
22
93
|
info: {
|
|
23
94
|
nucleus: prediction.nucleus,
|
|
24
95
|
dimension: 1,
|
|
25
|
-
originFrequency:
|
|
26
|
-
baseFrequency:
|
|
96
|
+
originFrequency: realFrequency,
|
|
97
|
+
baseFrequency: realFrequency,
|
|
27
98
|
pulseSequence: 'prediction',
|
|
28
|
-
experiment
|
|
99
|
+
experiment,
|
|
29
100
|
isFt: true,
|
|
30
101
|
},
|
|
31
|
-
|
|
32
|
-
//ranges: { values: prediction.ranges },
|
|
102
|
+
ranges: { values: prediction.ranges },
|
|
33
103
|
};
|
|
34
104
|
return spectrum;
|
|
35
105
|
}
|
|
106
|
+
function calculateFrequency(nucleus, frequency) {
|
|
107
|
+
if (typeof nucleus === 'string') {
|
|
108
|
+
return getFrequency(nucleus, { nucleus: '1H', frequency });
|
|
109
|
+
}
|
|
110
|
+
else {
|
|
111
|
+
if (nucleus[0] === nucleus[1]) {
|
|
112
|
+
return `${frequency},${frequency}`;
|
|
113
|
+
}
|
|
114
|
+
else {
|
|
115
|
+
return `${frequency},${getFrequency(nucleus[1], {
|
|
116
|
+
nucleus: nucleus[0],
|
|
117
|
+
frequency,
|
|
118
|
+
})}`;
|
|
119
|
+
}
|
|
120
|
+
}
|
|
121
|
+
}
|
|
36
122
|
//# sourceMappingURL=predictAllSpectra.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AACvD,OAAO,EAAsB,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACzE,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAEzD,OAAO,EAAqB,UAAU,EAAE,MAAM,cAAc,CAAC;AA8B7D,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,UAAU,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE;YAC3B,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE;YAC5B,QAAQ,EAAE,IAAI;YACd,SAAS,EAAE,IAAI;SAChB;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,IAAI,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE;YAChE,EAAE,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE;YAC1D,QAAQ,EAAE,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE;SAC/B;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAOD,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IAC9C,MAAM,EAAE,SAAS,EAAE,aAAa,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAEzD,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,kBAAkB,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;IAE5D,MAAM,YAAY,GAAG,YAAY,CAAC,OAAO,EAAE;QACzC,GAAG,OAAO;QACV,KAAK;QACL,MAAM,EAAE,CAAC;KACV,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG;QACf,IAAI,EAAE,EAAE,GAAG,YAAY,EAAE,KAAK,EAAE,IAAI,EAAE;QACtC,IAAI,EAAE;YACJ,OAAO,EAAE,MAAM;YACf,eAAe,EAAE,SAAS;YAC1B,aAAa,EAAE,SAAS;YACxB,aAAa,EAAE,UAAU;YACzB,UAAU,EAAE,IAAI;SACjB;QACD,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE;KACzB,CAAC;IACF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB;IACnC,OAAO,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AACnE,CAAC;AAID,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAChD,MAAM,EAAE,OAAO,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;IACxC,MAAM,aAAa,GAAG,kBAAkB,CAAC,OAAO,EAAE,SAAS,CAAW,CAAC;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,WAAW,CAAC,OAAO,EAAE;QACpC,GAAG,OAAO;QACV,SAAS,EAAE,aAAa;KACzB,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG;QACf,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,eAAe,EAAE,aAAa;YAC9B,aAAa,EAAE,aAAa;YAC5B,aAAa,EAAE,YAAY;YAC3B,UAAU;YACV,IAAI,EAAE,IAAI;SACX;QACD,MAAM,EAAE,EAAE,MAAM,EAAE,UAAU,CAAC,MAAM,EAAE;KACtC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,kBAAkB,CACzB,OAA0B,EAC1B,SAAiB;IAEjB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QAC/B,OAAO,YAAY,CAAC,OAAO,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;KAC5D;SAAM;QACL,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;YAC7B,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;SACpC;aAAM;YACL,OAAO,GAAG,SAAS,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;gBACnB,SAAS;aACV,CAAC,EAAE,CAAC;SACN;KACF;AACH,CAAC"}
|
|
@@ -0,0 +1,100 @@
|
|
|
1
|
+
import generateID from '../assignment/utils/generateID';
|
|
2
|
+
import { addIDs } from '../assignment/utils/getAssignment/checkIDs';
|
|
3
|
+
import { detectSignals } from '../peaks/peaksToRanges';
|
|
4
|
+
import { solventSuppression } from '../peaks/solventSuppression';
|
|
5
|
+
export function markSolventPeaks(input, solventSignals, options = {}) {
|
|
6
|
+
const { frequency = 400 } = options;
|
|
7
|
+
const ranges = addIDs([...input]);
|
|
8
|
+
let peakList = [];
|
|
9
|
+
for (const range of ranges) {
|
|
10
|
+
const rangeID = range.id;
|
|
11
|
+
for (const signal of range.signals || []) {
|
|
12
|
+
const signalID = signal.id;
|
|
13
|
+
for (let peak of signal.peaks || []) {
|
|
14
|
+
peakList.push({
|
|
15
|
+
...peak,
|
|
16
|
+
rangeID,
|
|
17
|
+
signalID,
|
|
18
|
+
});
|
|
19
|
+
}
|
|
20
|
+
}
|
|
21
|
+
}
|
|
22
|
+
const peaks = solventSuppression(peakList, solventSignals, {
|
|
23
|
+
markSolventPeaks: true,
|
|
24
|
+
});
|
|
25
|
+
const signalsWithSolvent = getSignalIDsWithSolvent(peaks);
|
|
26
|
+
for (let range of ranges) {
|
|
27
|
+
if (!range.signals)
|
|
28
|
+
continue;
|
|
29
|
+
for (let signal of range.signals) {
|
|
30
|
+
if (!signalsWithSolvent.includes(signal.id))
|
|
31
|
+
continue;
|
|
32
|
+
const signalPeaks = [];
|
|
33
|
+
const solventSignalPeaks = [];
|
|
34
|
+
for (let peak of peaks) {
|
|
35
|
+
if (peak.signalID === signal.id) {
|
|
36
|
+
const { signalID, rangeID, ...newPeak } = peak;
|
|
37
|
+
if (peak.kind === 'solvent') {
|
|
38
|
+
solventSignalPeaks.push(newPeak);
|
|
39
|
+
}
|
|
40
|
+
else {
|
|
41
|
+
signalPeaks.push(newPeak);
|
|
42
|
+
}
|
|
43
|
+
}
|
|
44
|
+
}
|
|
45
|
+
const newSignals = signalPeaks.length > 0
|
|
46
|
+
? detectSignals({ x: [], y: [] }, signalPeaks, {
|
|
47
|
+
integralType: 'peak',
|
|
48
|
+
frequency,
|
|
49
|
+
})
|
|
50
|
+
: [];
|
|
51
|
+
solventSignalPeaks.sort((a, b) => a.x - b.x);
|
|
52
|
+
const lowPPMValue = solventSignalPeaks[0].x;
|
|
53
|
+
const highPPMValue = solventSignalPeaks[solventSignalPeaks.length - 1].x;
|
|
54
|
+
const newSolventSignals = detectSignals({ x: [], y: [] }, solventSignalPeaks, {
|
|
55
|
+
integralType: 'peak',
|
|
56
|
+
frequencyCluster: (highPPMValue - lowPPMValue) * frequency,
|
|
57
|
+
frequency,
|
|
58
|
+
});
|
|
59
|
+
range.signals = [
|
|
60
|
+
...adaptSignals(newSignals),
|
|
61
|
+
...adaptSignals(newSolventSignals),
|
|
62
|
+
...range.signals.filter((currSignal) => currSignal.id !== signal.id),
|
|
63
|
+
];
|
|
64
|
+
}
|
|
65
|
+
}
|
|
66
|
+
return ranges;
|
|
67
|
+
}
|
|
68
|
+
function getSignalIDsWithSolvent(solventPeaks) {
|
|
69
|
+
const uniqueSignalID = new Set();
|
|
70
|
+
for (let peak of solventPeaks) {
|
|
71
|
+
if (peak.kind !== 'solvent')
|
|
72
|
+
continue;
|
|
73
|
+
uniqueSignalID.add(peak.signalID);
|
|
74
|
+
}
|
|
75
|
+
return Array.from(uniqueSignalID);
|
|
76
|
+
}
|
|
77
|
+
function adaptSignals(signals) {
|
|
78
|
+
const newSignals = [];
|
|
79
|
+
for (let signal of signals) {
|
|
80
|
+
const signalResult = {
|
|
81
|
+
id: generateID(),
|
|
82
|
+
delta: signal.delta,
|
|
83
|
+
kind: signal.kind || 'signal',
|
|
84
|
+
multiplicity: signal.multiplicity,
|
|
85
|
+
integration: signal.integralData.value,
|
|
86
|
+
};
|
|
87
|
+
signalResult.peaks = signal.peaks.map((peak) => {
|
|
88
|
+
const newResult = {
|
|
89
|
+
y: peak.intensity,
|
|
90
|
+
...peak,
|
|
91
|
+
};
|
|
92
|
+
delete newResult.intensity;
|
|
93
|
+
return newResult;
|
|
94
|
+
});
|
|
95
|
+
signalResult.js = signal.nmrJs || [];
|
|
96
|
+
newSignals.push(signalResult);
|
|
97
|
+
}
|
|
98
|
+
return newSignals;
|
|
99
|
+
}
|
|
100
|
+
//# sourceMappingURL=markSolventSignal.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"markSolventSignal.js","sourceRoot":"","sources":["../../src/ranges/markSolventSignal.ts"],"names":[],"mappings":"AACA,OAAO,UAAU,MAAM,gCAAgC,CAAC;AACxD,OAAO,EAAE,MAAM,EAAE,MAAM,4CAA4C,CAAC;AAEpE,OAAO,EAAE,aAAa,EAAE,MAAM,wBAAwB,CAAC;AACvD,OAAO,EAAE,kBAAkB,EAAE,MAAM,6BAA6B,CAAC;AAUjE,MAAM,UAAU,gBAAgB,CAC9B,KAAU,EACV,cAA6B,EAC7B,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpC,MAAM,MAAM,GAAG,MAAM,CAAC,CAAC,GAAG,KAAK,CAAC,CAAsB,CAAC;IAEvD,IAAI,QAAQ,GAA4B,EAAE,CAAC;IAC3C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,OAAO,GAAG,KAAK,CAAC,EAAE,CAAC;QACzB,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,MAAM,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC;YAC3B,KAAK,IAAI,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;gBACnC,QAAQ,CAAC,IAAI,CAAC;oBACZ,GAAG,IAAI;oBACP,OAAO;oBACP,QAAQ;iBACT,CAAC,CAAC;aACJ;SACF;KACF;IAED,MAAM,KAAK,GAAG,kBAAkB,CAAC,QAAQ,EAAE,cAAc,EAAE;QACzD,gBAAgB,EAAE,IAAI;KACvB,CAAC,CAAC;IAEH,MAAM,kBAAkB,GAAG,uBAAuB,CAAC,KAAK,CAAC,CAAC;IAC1D,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,SAAS;QAC7B,KAAK,IAAI,MAAM,IAAI,KAAK,CAAC,OAAO,EAAE;YAChC,IAAI,CAAC,kBAAkB,CAAC,QAAQ,CAAC,MAAM,CAAC,EAAE,CAAC;gBAAE,SAAS;YACtD,MAAM,WAAW,GAAG,EAAE,CAAC;YACvB,MAAM,kBAAkB,GAAG,EAAE,CAAC;YAC9B,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;gBACtB,IAAI,IAAI,CAAC,QAAQ,KAAK,MAAM,CAAC,EAAE,EAAE;oBAC/B,MAAM,EAAE,QAAQ,EAAE,OAAO,EAAE,GAAG,OAAO,EAAE,GAAG,IAAI,CAAC;oBAC/C,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS,EAAE;wBAC3B,kBAAkB,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAClC;yBAAM;wBACL,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAC3B;iBACF;aACF;YACD,MAAM,UAAU,GACd,WAAW,CAAC,MAAM,GAAG,CAAC;gBACpB,CAAC,CAAC,aAAa,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,WAAW,EAAE;oBAC3C,YAAY,EAAE,MAAM;oBACpB,SAAS;iBACV,CAAC;gBACJ,CAAC,CAAC,EAAE,CAAC;YACT,kBAAkB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7C,MAAM,WAAW,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YAC5C,MAAM,YAAY,GAAG,kBAAkB,CAAC,kBAAkB,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACzE,MAAM,iBAAiB,GAAG,aAAa,CACrC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAChB,kBAAkB,EAClB;gBACE,YAAY,EAAE,MAAM;gBACpB,gBAAgB,EAAE,CAAC,YAAY,GAAG,WAAW,CAAC,GAAG,SAAS;gBAC1D,SAAS;aACV,CACF,CAAC;YAEF,KAAK,CAAC,OAAO,GAAG;gBACd,GAAG,YAAY,CAAC,UAAU,CAAC;gBAC3B,GAAG,YAAY,CAAC,iBAAiB,CAAC;gBAClC,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,UAAU,EAAE,EAAE,CAAC,UAAU,CAAC,EAAE,KAAK,MAAM,CAAC,EAAE,CAAC;aACrE,CAAC;SACH;KACF;IACD,OAAO,MAAa,CAAC;AACvB,CAAC;AAED,SAAS,uBAAuB,CAAC,YAAqC;IACpE,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,IAAI,IAAI,IAAI,YAAY,EAAE;QAC7B,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS;YAAE,SAAS;QACtC,cAAc,CAAC,GAAG,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;KACnC;IACD,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,YAAY,CAAC,OAAuB;IAC3C,MAAM,UAAU,GAAG,EAAE,CAAC;IACtB,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,YAAY,GAAsB;YACtC,EAAE,EAAE,UAAU,EAAE;YAChB,KAAK,EAAE,MAAM,CAAC,KAAK;YACnB,IAAI,EAAE,MAAM,CAAC,IAAI,IAAI,QAAQ;YAC7B,YAAY,EAAE,MAAM,CAAC,YAAY;YACjC,WAAW,EAAE,MAAM,CAAC,YAAY,CAAC,KAAK;SACvC,CAAC;QACF,YAAY,CAAC,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YAC7C,MAAM,SAAS,GAAQ;gBACrB,CAAC,EAAE,IAAI,CAAC,SAAS;gBACjB,GAAG,IAAI;aACR,CAAC;YACF,OAAO,SAAS,CAAC,SAAS,CAAC;YAC3B,OAAO,SAAsB,CAAC;QAChC,CAAC,CAAC,CAAC;QACH,YAAY,CAAC,EAAE,GAAG,MAAM,CAAC,KAAK,IAAI,EAAE,CAAC;QACrC,UAAU,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;KAC/B;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}
|
|
@@ -7,17 +7,26 @@ function checkForSignals(ranges) {
|
|
|
7
7
|
throw new Error('range has not signals');
|
|
8
8
|
}
|
|
9
9
|
}
|
|
10
|
+
const defaultFromTo = (nucleus = '') => {
|
|
11
|
+
switch (nucleus.toUpperCase()) {
|
|
12
|
+
case '13C':
|
|
13
|
+
return { from: -5, to: 206 };
|
|
14
|
+
default:
|
|
15
|
+
return { from: -0.5, to: 10.5 };
|
|
16
|
+
}
|
|
17
|
+
};
|
|
10
18
|
export function rangesToXY(ranges, options = {}) {
|
|
11
19
|
checkForSignals(ranges);
|
|
12
|
-
let { frequency = 400, lineWidth = 1,
|
|
20
|
+
let { frequency = 400, lineWidth = 1, nbPoints = 16 * 1024, shape = { kind: 'gaussian' }, } = options;
|
|
13
21
|
const addSpectrum = (a, b) => {
|
|
14
22
|
for (let i = 0; i < nbPoints; i++) {
|
|
15
23
|
a[i] += b[i];
|
|
16
24
|
}
|
|
17
25
|
};
|
|
26
|
+
const { from, to } = getFromTo(ranges, options);
|
|
18
27
|
const spectrumOptions = {
|
|
19
|
-
from,
|
|
20
28
|
to,
|
|
29
|
+
from,
|
|
21
30
|
nbPoints,
|
|
22
31
|
shape,
|
|
23
32
|
lineWidth,
|
|
@@ -77,7 +86,7 @@ function broadPeakOrMultipletSpectrum(signals, options = {}) {
|
|
|
77
86
|
return spectrumGenerator.getSpectrum();
|
|
78
87
|
}
|
|
79
88
|
function peaksOfMultiplet(delta, options) {
|
|
80
|
-
const { frequency, lineWidth, intensities = [1, 2, 5, 4, 5,
|
|
89
|
+
const { frequency, lineWidth, intensities = [1, 2, 5, 4, 5, 7, 5, 4, 5, 2, 1], } = options;
|
|
81
90
|
const lineWidthPpm = lineWidth / frequency;
|
|
82
91
|
const spaceBetweenPeaks = lineWidthPpm * 1.5;
|
|
83
92
|
const peaks = [];
|
|
@@ -104,4 +113,19 @@ function normalizeSpectrum(spectrum, signals, options = {}) {
|
|
|
104
113
|
}
|
|
105
114
|
}
|
|
106
115
|
}
|
|
116
|
+
function getFromTo(ranges, options) {
|
|
117
|
+
const { from: defaultFrom, to: defaultTo } = defaultFromTo(options.nucleus);
|
|
118
|
+
let rangesFrom = Number.MAX_SAFE_INTEGER;
|
|
119
|
+
let rangesTo = Number.MIN_SAFE_INTEGER;
|
|
120
|
+
for (const range of ranges) {
|
|
121
|
+
for (const signal of range.signals || []) {
|
|
122
|
+
if (rangesFrom > signal.delta)
|
|
123
|
+
rangesFrom = signal.delta;
|
|
124
|
+
if (rangesTo < signal.delta)
|
|
125
|
+
rangesTo = signal.delta;
|
|
126
|
+
}
|
|
127
|
+
}
|
|
128
|
+
const { from = Math.min(rangesFrom - 0.5, defaultFrom), to = Math.max(rangesTo + 0.5, defaultTo), } = options;
|
|
129
|
+
return { from, to };
|
|
130
|
+
}
|
|
107
131
|
//# sourceMappingURL=rangesToXY.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":"AACA,OAAO,mBAAmB,MAAM,0BAA0B,CAAC;AAE3D,OAAO,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAGvD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAsC7D,SAAS,eAAe,CACtB,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;KAC9D;AACH,CAAC;
|
|
1
|
+
{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":"AACA,OAAO,mBAAmB,MAAM,0BAA0B,CAAC;AAE3D,OAAO,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAGvD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAsC7D,SAAS,eAAe,CACtB,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,aAAa,GAAG,CAAC,OAAO,GAAG,EAAE,EAAE,EAAE;IACrC,QAAQ,OAAO,CAAC,WAAW,EAAE,EAAE;QAC7B,KAAK,KAAK;YACR,OAAO,EAAE,IAAI,EAAE,CAAC,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE,CAAC;QAC/B;YACE,OAAO,EAAE,IAAI,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,IAAI,EAAE,CAAC;KACnC;AACH,CAAC,CAAC;AAEF,MAAM,UAAU,UAAU,CAAC,MAAkB,EAAE,UAAe,EAAE;IAC9D,eAAe,CAAC,MAAM,CAAC,CAAC;IACxB,IAAI,EACF,SAAS,GAAG,GAAG,EACf,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,GAC7B,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,CAAC,CAAc,EAAE,CAAc,EAAE,EAAE;QACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;SACd;IACH,CAAC,CAAC;IAEF,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAChD,MAAM,eAAe,GAAG;QACtB,EAAE;QACF,IAAI;QACJ,QAAQ;QACR,KAAK;QACL,SAAS;QACT,SAAS;KACV,CAAC;IAEF,IAAI,QAAQ,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACvD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,WAAW,EAAE,OAAO,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QAC5C,MAAM,EAAE,YAAY,EAAE,eAAe,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QACrD,IAAI,eAAe,KAAK,GAAG,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACjD,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,KAAK,CAAC;YAC3B,OAAO,CAAC,IAAI,CAAC;gBACX,KAAK,EAAE,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC;gBACtB,YAAY,EAAE,GAAG;aAClB,CAAC,CAAC;SACJ;QACD,IAAI,aAAa,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;QAC5D,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,MAAM,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;YAChC,IAAI,cAAc,GAChB,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM;gBACrE,CAAC,CAAC,4BAA4B,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC;gBAC3D,CAAC,CAAC,eAAe,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC,CAAC;YACnD,iBAAiB,CAAC,cAAc,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YAC5C,WAAW,CAAC,aAAa,EAAE,cAAc,CAAC,CAAC;SAC5C;QACD,IAAI,KAAK,CAAC,WAAW,EAAE;YACrB,iBAAiB,CAAC,aAAa,EAAE,OAAO,EAAE,EAAE,WAAW,EAAE,CAAC,CAAC;SAC5D;QACD,WAAW,CAAC,QAAQ,EAAE,aAAa,CAAC,CAAC;KACtC;IAED,OAAO;QACL,CAAC,EAAE,mBAAmB,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;QACpD,CAAC,EAAE,QAAQ;KACZ,CAAC;AACJ,CAAC;AAED,SAAS,4BAA4B,CACnC,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,iBAAiB,GAAG,IAAI,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAEzD,MAAM,UAAU,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC;IAC/C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,EAAE,YAAY,EAAE,KAAK,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACxD,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;YACnD,iBAAiB,CAAC,OAAO,CAAC;gBACxB,CAAC,EAAE,KAAK;gBACR,CAAC,EAAE,WAAW;gBACd,KAAK,EAAE,UAAU;aAClB,CAAC,CAAC;SACJ;aAAM;YACL,MAAM,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;gBACpC,SAAS;gBACT,SAAS;aACV,CAAC,CAAC;YACH,iBAAiB,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;SACnC;KACF;IACD,OAAO,iBAAiB,CAAC,WAAW,EAAE,CAAC;AACzC,CAAC;AAED,SAAS,gBAAgB,CAAC,KAAa,EAAE,OAAY;IACnD,MAAM,EACJ,SAAS,EACT,SAAS,EACT,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,GAChD,GAAG,OAAO,CAAC;IAEZ,MAAM,YAAY,GAAG,SAAS,GAAG,SAAS,CAAC;IAC3C,MAAM,iBAAiB,GAAG,YAAY,GAAG,GAAG,CAAC;IAE7C,MAAM,KAAK,GAAG,EAAE,CAAC;IACjB,MAAM,iBAAiB,GACrB,KAAK,GAAG,CAAC,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;IACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC3C,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE,iBAAiB,GAAG,iBAAiB,GAAG,CAAC;YAC5C,CAAC,EAAE,WAAW,CAAC,CAAC,CAAC;YACjB,KAAK,EAAE,YAAY;SACpB,CAAC,CAAC;KACJ;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,iBAAiB,CACxB,QAAqB,EACrB,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EACJ,WAAW,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,MAAM,EAAE,EAAE;QAC3C,MAAM,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACnC,OAAO,GAAG,GAAG,WAAW,CAAC;IAC3B,CAAC,EAAE,CAAC,CAAC,GACN,GAAG,OAAO,CAAC;IACZ,MAAM,GAAG,GAAI,QAAyB,CAAC,MAAM,CAC3C,CAAC,GAAW,EAAE,OAAe,EAAE,EAAE,CAAC,GAAG,GAAG,OAAO,EAC/C,CAAC,CACF,CAAC;IAEF,IAAI,GAAG,KAAK,CAAC,EAAE;QACb,MAAM,KAAK,GAAG,CAAC,WAAW,GAAG,GAAG,CAAC,GAAG,GAAG,CAAC;QACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACxC,QAAQ,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;SACtB;KACF;AACH,CAAC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,MAAM,EAAE,IAAI,EAAE,WAAW,EAAE,EAAE,EAAE,SAAS,EAAE,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;IAE5E,IAAI,UAAU,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACvC,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,UAAU,GAAG,MAAM,CAAC,KAAK;gBAAE,UAAU,GAAG,MAAM,CAAC,KAAK,CAAC;YACzD,IAAI,QAAQ,GAAG,MAAM,CAAC,KAAK;gBAAE,QAAQ,GAAG,MAAM,CAAC,KAAK,CAAC;SACtD;KACF;IAED,MAAM,EACJ,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,GAAG,GAAG,EAAE,WAAW,CAAC,EAC9C,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,GAAG,EAAE,SAAS,CAAC,GACzC,GAAG,OAAO,CAAC;IAEZ,OAAO,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC;AACtB,CAAC"}
|
|
@@ -0,0 +1,52 @@
|
|
|
1
|
+
import { couplingPatterns } from '../constants/couplingPatterns';
|
|
2
|
+
export function addDummySignals(signals) {
|
|
3
|
+
let newSignals = JSON.parse(JSON.stringify(signals));
|
|
4
|
+
signals.forEach((signal, s) => {
|
|
5
|
+
const { js: jCouplings = [], atoms: signalAssignment = [s] } = signal;
|
|
6
|
+
let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment);
|
|
7
|
+
if (tempSignals.length > 0)
|
|
8
|
+
newSignals.push(...tempSignals);
|
|
9
|
+
newSignals[s].js = newCouplings;
|
|
10
|
+
newSignals[s].atoms = signalAssignment;
|
|
11
|
+
});
|
|
12
|
+
return newSignals.sort((a, b) => a.delta - b.delta);
|
|
13
|
+
}
|
|
14
|
+
function checkCouplings(jCouplings, signals, signalAssignment) {
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15
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+
let newSignalAssignment = signals.length - 1;
|
|
16
|
+
let tempSignals = [];
|
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17
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+
const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
|
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18
|
+
const { atoms = [], multiplicity, coupling } = jCoupling;
|
|
19
|
+
if (atoms.length === 0) {
|
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20
|
+
if (coupling && multiplicity) {
|
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21
|
+
let tempCouplings = [];
|
|
22
|
+
const nbLinks = couplingPatterns.indexOf(multiplicity);
|
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23
|
+
for (let i = 0; i < nbLinks; i++) {
|
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24
|
+
newSignalAssignment++;
|
|
25
|
+
tempCouplings.push({
|
|
26
|
+
coupling,
|
|
27
|
+
atoms: [newSignalAssignment],
|
|
28
|
+
});
|
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29
|
+
tempSignals.push(formatSignal(coupling, [newSignalAssignment], signalAssignment));
|
|
30
|
+
}
|
|
31
|
+
}
|
|
32
|
+
else {
|
|
33
|
+
newCouplings.push(jCoupling);
|
|
34
|
+
}
|
|
35
|
+
}
|
|
36
|
+
return newCouplings;
|
|
37
|
+
}, []);
|
|
38
|
+
return { newCouplings, tempSignals };
|
|
39
|
+
}
|
|
40
|
+
function formatSignal(coupling, newSignalAssignment, signalAssignment) {
|
|
41
|
+
return {
|
|
42
|
+
delta: 100000,
|
|
43
|
+
atoms: newSignalAssignment,
|
|
44
|
+
js: [
|
|
45
|
+
{
|
|
46
|
+
coupling,
|
|
47
|
+
atoms: signalAssignment,
|
|
48
|
+
},
|
|
49
|
+
],
|
|
50
|
+
};
|
|
51
|
+
}
|
|
52
|
+
//# sourceMappingURL=addDummySignals.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAKjE,MAAM,UAAU,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EAAE,EAAE,EAAE,UAAU,GAAG,EAAE,EAAE,KAAK,EAAE,gBAAgB,GAAG,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC;QAEtE,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,UAAU,EACV,gBAAgB,CACjB,CAAC;QAEF,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,UAAU,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,CAAC;QAE5D,UAAU,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,YAAY,CAAC;QAChC,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,gBAAgB,CAAC;IACzC,CAAC,CAAC,CAAC;IAEH,OAAO,UAAU,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;AACtD,CAAC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,OAAsB,EACtB,gBAA0B;IAE1B,IAAI,mBAAmB,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,CAAC;IAC7C,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,gBAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,mBAAmB,EAAE,CAAC;oBACtB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,mBAAmB,CAAC;qBAC7B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,mBAAmB,CAAC,EAAE,gBAAgB,CAAC,CAChE,CAAC;iBACH;aACF;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;aAC9B;SACF;QACD,OAAO,YAAY,CAAC;IACtB,CAAC,EACD,EAAE,CACH,CAAC;IACF,OAAO,EAAE,YAAY,EAAE,WAAW,EAAE,CAAC;AACvC,CAAC;AAED,SAAS,YAAY,CACnB,QAAgB,EAChB,mBAA6B,EAC7B,gBAA0B;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM;QACb,KAAK,EAAE,mBAAmB;QAC1B,EAAE,EAAE;YACF;gBACE,QAAQ;gBACR,KAAK,EAAE,gBAAgB;aACxB;SACF;KACF,CAAC;AACJ,CAAC"}
|
|
@@ -1,57 +1,11 @@
|
|
|
1
|
-
import {
|
|
1
|
+
import { addDummySignals } from './addDummySignals';
|
|
2
2
|
import { signalsToXY } from './signalsToXY';
|
|
3
3
|
/**
|
|
4
4
|
* Create the xy object from an array of 1D signals.
|
|
5
5
|
* @param signals Array of signals with assigned or unassigned couplings.
|
|
6
6
|
*/
|
|
7
7
|
export function hackSignalsToXY(signals, options = {}) {
|
|
8
|
-
let newSignals =
|
|
9
|
-
signals.forEach((signal, s) => {
|
|
10
|
-
const { js: jCouplings = [], atoms: signalAssignment = [s] } = signal;
|
|
11
|
-
let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment);
|
|
12
|
-
if (tempSignals.length > 0)
|
|
13
|
-
newSignals.push(...tempSignals);
|
|
14
|
-
newSignals[s].js = newCouplings;
|
|
15
|
-
newSignals[s].atoms = signalAssignment;
|
|
16
|
-
});
|
|
8
|
+
let newSignals = addDummySignals(signals);
|
|
17
9
|
return signalsToXY(newSignals, options);
|
|
18
10
|
}
|
|
19
|
-
function checkCouplings(jCouplings, signals, signalAssignment) {
|
|
20
|
-
let newSignalAssignment = signals.length - 1;
|
|
21
|
-
let tempSignals = [];
|
|
22
|
-
const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
|
|
23
|
-
const { atoms = [], multiplicity, coupling } = jCoupling;
|
|
24
|
-
if (atoms.length === 0) {
|
|
25
|
-
if (coupling && multiplicity) {
|
|
26
|
-
let tempCouplings = [];
|
|
27
|
-
const nbLinks = couplingPatterns.indexOf(multiplicity);
|
|
28
|
-
for (let i = 0; i < nbLinks; i++) {
|
|
29
|
-
newSignalAssignment++;
|
|
30
|
-
tempCouplings.push({
|
|
31
|
-
coupling,
|
|
32
|
-
atoms: [newSignalAssignment],
|
|
33
|
-
});
|
|
34
|
-
tempSignals.push(formatSignal(coupling, [newSignalAssignment], signalAssignment));
|
|
35
|
-
}
|
|
36
|
-
}
|
|
37
|
-
else {
|
|
38
|
-
newCouplings.push(jCoupling);
|
|
39
|
-
}
|
|
40
|
-
}
|
|
41
|
-
return newCouplings;
|
|
42
|
-
}, []);
|
|
43
|
-
return { newCouplings, tempSignals };
|
|
44
|
-
}
|
|
45
|
-
function formatSignal(coupling, newSignalAssignment, signalAssignment) {
|
|
46
|
-
return {
|
|
47
|
-
delta: 100000,
|
|
48
|
-
atoms: newSignalAssignment,
|
|
49
|
-
js: [
|
|
50
|
-
{
|
|
51
|
-
coupling,
|
|
52
|
-
atoms: signalAssignment,
|
|
53
|
-
},
|
|
54
|
-
],
|
|
55
|
-
};
|
|
56
|
-
}
|
|
57
11
|
//# sourceMappingURL=hackSignalsToXY.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"hackSignalsToXY.js","sourceRoot":"","sources":["../../src/signals/hackSignalsToXY.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"hackSignalsToXY.js","sourceRoot":"","sources":["../../src/signals/hackSignalsToXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAsB,WAAW,EAAE,MAAM,eAAe,CAAC;AAEhE;;;GAGG;AAEH,MAAM,UAAU,eAAe,CAC7B,OAAsB,EACtB,UAA8B,EAAE;IAEhC,IAAI,UAAU,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;IAC1C,OAAO,WAAW,CAAC,UAAU,EAAE,OAAO,CAAC,CAAC;AAC1C,CAAC"}
|