nmr-processing 3.3.4 → 5.0.0

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Files changed (109) hide show
  1. package/CHANGELOG.md +42 -0
  2. package/lib/assignment/get13CAssignments.d.ts +35 -0
  3. package/lib/assignment/get13CAssignments.js +54 -0
  4. package/lib/assignment/get13CAssignments.js.map +1 -0
  5. package/lib/assignment/get1HAssignments.d.ts +42 -0
  6. package/lib/assignment/get1HAssignments.js +55 -0
  7. package/lib/assignment/get1HAssignments.js.map +1 -0
  8. package/lib/assignment/utils/buildAssignments.d.ts +33 -0
  9. package/lib/assignment/utils/buildAssignments.js +93 -0
  10. package/lib/assignment/utils/buildAssignments.js.map +1 -0
  11. package/lib/assignment/utils/createMapPossibleAssignments.d.ts +15 -0
  12. package/lib/assignment/utils/createMapPossibleAssignments.js +51 -0
  13. package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -0
  14. package/lib/assignment/utils/exploreTreeRec.d.ts +22 -0
  15. package/lib/assignment/utils/exploreTreeRec.js +77 -0
  16. package/lib/assignment/utils/exploreTreeRec.js.map +1 -0
  17. package/lib/assignment/utils/generateID.d.ts +1 -0
  18. package/lib/assignment/utils/generateID.js +13 -0
  19. package/lib/assignment/utils/generateID.js.map +1 -0
  20. package/lib/assignment/utils/partialScore.d.ts +16 -0
  21. package/lib/assignment/utils/partialScore.js +91 -0
  22. package/lib/assignment/utils/partialScore.js.map +1 -0
  23. package/lib/index.d.ts +2 -5
  24. package/lib/index.js +2 -5
  25. package/lib/index.js.map +1 -1
  26. package/lib/peaks/peaksFilterImpurities.js +1 -1
  27. package/lib/peaks/peaksFilterImpurities.js.map +1 -1
  28. package/lib/peaks/peaksToRanges.js +11 -17
  29. package/lib/peaks/peaksToRanges.js.map +1 -1
  30. package/lib/peaks/util/determineRealTop.js +3 -2
  31. package/lib/peaks/util/determineRealTop.js.map +1 -1
  32. package/lib/peaks/util/jAnalyzer.js +33 -35
  33. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  34. package/lib/ranges/rangesToXY.d.ts +2 -2
  35. package/lib/ranges/rangesToXY.js +10 -2
  36. package/lib/ranges/rangesToXY.js.map +1 -1
  37. package/lib/signals/signals2DToZ.d.ts +2 -2
  38. package/lib/signals/signalsToXY.d.ts +2 -2
  39. package/lib/signals/simulation/simulate1D.d.ts +4 -3
  40. package/lib/signals/simulation/simulate1D.js.map +1 -1
  41. package/lib/types/NMRPeak1D.d.ts +2 -9
  42. package/lib/types/NMRRange.d.ts +1 -0
  43. package/lib/types/NMRSignal1D.d.ts +1 -0
  44. package/lib/types/NMRSignal2D.d.ts +3 -4
  45. package/lib/types/NMRZone.d.ts +4 -3
  46. package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
  47. package/lib/xy/xyAutoPeaksPicking.js +3 -3
  48. package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
  49. package/lib/xyz/xyzAutoPeaksPicking.js +4 -2
  50. package/lib/xyz/xyzAutoPeaksPicking.js.map +1 -1
  51. package/lib-esm/assignment/get13CAssignments.js +47 -0
  52. package/lib-esm/assignment/get13CAssignments.js.map +1 -0
  53. package/lib-esm/assignment/get1HAssignments.js +48 -0
  54. package/lib-esm/assignment/get1HAssignments.js.map +1 -0
  55. package/lib-esm/assignment/utils/buildAssignments.js +86 -0
  56. package/lib-esm/assignment/utils/buildAssignments.js.map +1 -0
  57. package/lib-esm/assignment/utils/createMapPossibleAssignments.js +47 -0
  58. package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -0
  59. package/lib-esm/assignment/utils/exploreTreeRec.js +73 -0
  60. package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -0
  61. package/lib-esm/assignment/utils/generateID.js +10 -0
  62. package/lib-esm/assignment/utils/generateID.js.map +1 -0
  63. package/lib-esm/assignment/utils/partialScore.js +87 -0
  64. package/lib-esm/assignment/utils/partialScore.js.map +1 -0
  65. package/lib-esm/index.js +2 -5
  66. package/lib-esm/index.js.map +1 -1
  67. package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
  68. package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
  69. package/lib-esm/peaks/peaksToRanges.js +11 -17
  70. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  71. package/lib-esm/peaks/util/determineRealTop.js +4 -3
  72. package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
  73. package/lib-esm/peaks/util/jAnalyzer.js +33 -35
  74. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  75. package/lib-esm/ranges/rangesToXY.js +10 -2
  76. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  77. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  78. package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
  79. package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
  80. package/lib-esm/xyz/xyzAutoPeaksPicking.js +4 -2
  81. package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +1 -1
  82. package/package.json +4 -4
  83. package/src/assignment/get13CAssignments.ts +100 -0
  84. package/src/assignment/get1HAssignments.ts +116 -0
  85. package/src/assignment/utils/buildAssignments.ts +155 -0
  86. package/src/assignment/utils/createMapPossibleAssignments.ts +76 -0
  87. package/src/assignment/utils/exploreTreeRec.ts +138 -0
  88. package/src/assignment/utils/generateID.ts +11 -0
  89. package/src/assignment/utils/partialScore.ts +128 -0
  90. package/src/index.ts +3 -6
  91. package/src/peaks/peaksFilterImpurities.ts +1 -1
  92. package/src/peaks/peaksToRanges.ts +11 -17
  93. package/src/peaks/util/determineRealTop.ts +4 -6
  94. package/src/peaks/util/jAnalyzer.ts +34 -36
  95. package/src/ranges/rangesToXY.ts +14 -7
  96. package/src/signals/signals2DToZ.ts +2 -2
  97. package/src/signals/signalsToXY.ts +2 -2
  98. package/src/signals/simulation/simulate1D.ts +4 -3
  99. package/src/types/NMRPeak1D.ts +3 -9
  100. package/src/types/NMRRange.ts +1 -0
  101. package/src/types/NMRSignal1D.ts +1 -0
  102. package/src/types/NMRSignal2D.ts +4 -4
  103. package/src/types/NMRZone.ts +4 -3
  104. package/src/types/ml-spectra-processing/index.d.ts +8 -8
  105. package/src/types/ml-tree-set/index.d.ts +18 -0
  106. package/src/types/openchemlib-utils/index..d.ts +2 -2
  107. package/src/xy/xyAutoPeaksPicking.ts +19 -58
  108. package/src/xyz/xyzAutoPeaksPicking.ts +4 -2
  109. package/src/types/ml-gsd/index.d.ts +0 -164
@@ -0,0 +1,47 @@
1
+ export function createMapPossibleAssignments(props) {
2
+ const { restrictionByCS, predictions, targets, useIntegrationRestriction } = props;
3
+ const { tolerance: toleranceCS, chemicalShiftRestriction } = restrictionByCS;
4
+ let errorAbs = Math.abs(toleranceCS);
5
+ const expandMap = {};
6
+ for (const diaID in predictions) {
7
+ let prediction = predictions[diaID];
8
+ if (prediction.error)
9
+ prediction.error = Math.abs(prediction.error);
10
+ expandMap[diaID] = [];
11
+ if (targets) {
12
+ for (const targetID in targets) {
13
+ let target = targets[targetID];
14
+ const { nbAtoms } = prediction;
15
+ const { integration } = target;
16
+ const couldBeAssigned = useIntegrationRestriction
17
+ ? integration > 0
18
+ ? nbAtoms - integration < 1
19
+ : true
20
+ : true;
21
+ if (couldBeAssigned) {
22
+ if (!chemicalShiftRestriction ||
23
+ typeof prediction.delta === 'undefined') {
24
+ // Chemical shift is not a restriction
25
+ expandMap[diaID].push(targetID);
26
+ }
27
+ else {
28
+ let error = errorAbs;
29
+ if (prediction.error) {
30
+ error = Math.max(error, prediction.error);
31
+ }
32
+ const delta = target.signals && target.signals.length > 0
33
+ ? target.signals[0].delta
34
+ : (target.to + target.from) / 2;
35
+ let distAfterLimit = Math.abs(prediction.delta - delta - errorAbs);
36
+ if (distAfterLimit < 4 * errorAbs) {
37
+ expandMap[diaID].push(targetID);
38
+ }
39
+ }
40
+ }
41
+ }
42
+ }
43
+ expandMap[diaID].push('*');
44
+ }
45
+ return expandMap;
46
+ }
47
+ //# sourceMappingURL=createMapPossibleAssignments.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/createMapPossibleAssignments.ts"],"names":[],"mappings":"AAoBA,MAAM,UAAU,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,IAAI,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACrC,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,IAAI,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACpC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBAC/B,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC;wBACnE,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC"}
@@ -0,0 +1,73 @@
1
+ import { partialScore } from './partialScore';
2
+ export function exploreTreeRec(props, currentIndex, partial, store) {
3
+ const { nSources, restrictionByCS, timeout, timeStart, maxSolutions, targets, predictions, lowerBoundScore, nbAllowedUnAssigned, possibleAssignmentMap, useIntegrationRestriction, diaIDPeerPossibleAssignment, } = props;
4
+ const currentDate = new Date();
5
+ if (currentDate.getTime() - timeStart > timeout) {
6
+ new Error('timeout expired');
7
+ return store;
8
+ }
9
+ const diaID = diaIDPeerPossibleAssignment[currentIndex];
10
+ const possibleAssignments = possibleAssignmentMap[diaID];
11
+ for (let targetID of possibleAssignments) {
12
+ partial[currentIndex] = targetID;
13
+ let score = partialScore(partial, {
14
+ useIntegrationRestriction,
15
+ diaIDPeerPossibleAssignment,
16
+ nbAllowedUnAssigned,
17
+ restrictionByCS,
18
+ predictions,
19
+ targets,
20
+ });
21
+ if (score === 0) {
22
+ if (targetID === '*') {
23
+ partial[currentIndex] = null;
24
+ }
25
+ continue;
26
+ }
27
+ if (currentIndex === nSources - 1 && score >= lowerBoundScore) {
28
+ addSolution(store, { predictions, partial, score, maxSolutions });
29
+ }
30
+ else if (currentIndex < nSources - 1) {
31
+ exploreTreeRec({
32
+ nSources,
33
+ restrictionByCS,
34
+ timeout,
35
+ timeStart,
36
+ maxSolutions,
37
+ targets,
38
+ predictions,
39
+ lowerBoundScore,
40
+ nbAllowedUnAssigned,
41
+ possibleAssignmentMap,
42
+ useIntegrationRestriction,
43
+ diaIDPeerPossibleAssignment,
44
+ }, currentIndex + 1, JSON.parse(JSON.stringify(partial)), store);
45
+ }
46
+ }
47
+ }
48
+ function addSolution(store, props) {
49
+ let { score, maxSolutions, partial, predictions } = props;
50
+ score /= doubleAssignmentPenalty(partial, predictions);
51
+ store.nSolutions++;
52
+ let solution = {
53
+ assignment: JSON.parse(JSON.stringify(partial)),
54
+ score: score,
55
+ };
56
+ if (store.nSolutions >= maxSolutions) {
57
+ if (solution.score > store.solutions.last().score) {
58
+ store.solutions.pollLast();
59
+ store.solutions.add(solution);
60
+ }
61
+ }
62
+ else {
63
+ store.solutions.add(solution);
64
+ store.nSolutions++;
65
+ }
66
+ }
67
+ function doubleAssignmentPenalty(partial, predictions) {
68
+ const nbSources = Object.keys(predictions).length;
69
+ let assignments = new Set(partial);
70
+ let nbDoubleAssignment = nbSources - assignments.size;
71
+ return nbDoubleAssignment > 0 ? 2 * nbDoubleAssignment : 1;
72
+ }
73
+ //# sourceMappingURL=exploreTreeRec.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"exploreTreeRec.js","sourceRoot":"","sources":["../../../src/assignment/utils/exploreTreeRec.ts"],"names":[],"mappings":"AAQA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAgB9C,MAAM,UAAU,cAAc,CAC5B,KAA0B,EAC1B,YAAoB,EACpB,OAA6B,EAC7B,KAAyB;IAEzB,MAAM,EACJ,QAAQ,EACR,eAAe,EACf,OAAO,EACP,SAAS,EACT,YAAY,EACZ,OAAO,EACP,WAAW,EACX,eAAe,EACf,mBAAmB,EACnB,qBAAqB,EACrB,yBAAyB,EACzB,2BAA2B,GAC5B,GAAG,KAAK,CAAC;IAEV,MAAM,WAAW,GAAG,IAAI,IAAI,EAAE,CAAC;IAC/B,IAAI,WAAW,CAAC,OAAO,EAAE,GAAG,SAAS,GAAG,OAAO,EAAE;QAC/C,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QAC7B,OAAO,KAAK,CAAC;KACd;IAED,MAAM,KAAK,GAAG,2BAA2B,CAAC,YAAY,CAAC,CAAC;IACxD,MAAM,mBAAmB,GAAG,qBAAqB,CAAC,KAAK,CAAC,CAAC;IACzD,KAAK,IAAI,QAAQ,IAAI,mBAAmB,EAAE;QACxC,OAAO,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC;QACjC,IAAI,KAAK,GAAG,YAAY,CAAC,OAAO,EAAE;YAChC,yBAAyB;YACzB,2BAA2B;YAC3B,mBAAmB;YACnB,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,IAAI,KAAK,KAAK,CAAC,EAAE;YACf,IAAI,QAAQ,KAAK,GAAG,EAAE;gBACpB,OAAO,CAAC,YAAY,CAAC,GAAG,IAAI,CAAC;aAC9B;YACD,SAAS;SACV;QAED,IAAI,YAAY,KAAK,QAAQ,GAAG,CAAC,IAAI,KAAK,IAAI,eAAe,EAAE;YAC7D,WAAW,CAAC,KAAK,EAAE,EAAE,WAAW,EAAE,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,CAAC,CAAC;SACnE;aAAM,IAAI,YAAY,GAAG,QAAQ,GAAG,CAAC,EAAE;YACtC,cAAc,CACZ;gBACE,QAAQ;gBACR,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,YAAY;gBACZ,OAAO;gBACP,WAAW;gBACX,eAAe;gBACf,mBAAmB;gBACnB,qBAAqB;gBACrB,yBAAyB;gBACzB,2BAA2B;aAC5B,EACD,YAAY,GAAG,CAAC,EAChB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,EACnC,KAAK,CACN,CAAC;SACH;KACF;AACH,CAAC;AAcD,SAAS,WAAW,CAAC,KAAyB,EAAE,KAAuB;IACrE,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,OAAO,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC1D,KAAK,IAAI,uBAAuB,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC;IACvD,KAAK,CAAC,UAAU,EAAE,CAAC;IACnB,IAAI,QAAQ,GAAuB;QACjC,UAAU,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;QAC/C,KAAK,EAAE,KAAK;KACb,CAAC;IAEF,IAAI,KAAK,CAAC,UAAU,IAAI,YAAY,EAAE;QACpC,IAAI,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,KAAK,EAAE;YACjD,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE,CAAC;YAC3B,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;SAC/B;KACF;SAAM;QACL,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;QAC9B,KAAK,CAAC,UAAU,EAAE,CAAC;KACpB;AACH,CAAC;AAED,SAAS,uBAAuB,CAC9B,OAA6B,EAC7B,WAAqC;IAErC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC;IAClD,IAAI,WAAW,GAAG,IAAI,GAAG,CAAC,OAAO,CAAC,CAAC;IACnC,IAAI,kBAAkB,GAAG,SAAS,GAAG,WAAW,CAAC,IAAI,CAAC;IACtD,OAAO,kBAAkB,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC;AAC7D,CAAC"}
@@ -0,0 +1,10 @@
1
+ const BASE62 = '0123456789abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ';
2
+ const LENGTH = 8;
3
+ export default function generateID() {
4
+ let id = '';
5
+ for (let i = 0; i < LENGTH; i++) {
6
+ id += BASE62.charAt(Math.floor(Math.random() * 62));
7
+ }
8
+ return id;
9
+ }
10
+ //# sourceMappingURL=generateID.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"generateID.js","sourceRoot":"","sources":["../../../src/assignment/utils/generateID.ts"],"names":[],"mappings":"AAAA,MAAM,MAAM,GAAG,gEAAgE,CAAC;AAEhF,MAAM,MAAM,GAAG,CAAC,CAAC;AAEjB,MAAM,CAAC,OAAO,UAAU,UAAU;IAChC,IAAI,EAAE,GAAG,EAAE,CAAC;IACZ,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;QAC/B,EAAE,IAAI,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,MAAM,EAAE,GAAG,EAAE,CAAC,CAAC,CAAC;KACrD;IACD,OAAO,EAAE,CAAC;AACZ,CAAC"}
@@ -0,0 +1,87 @@
1
+ export function partialScore(partial, options) {
2
+ const { useIntegrationRestriction, diaIDPeerPossibleAssignment, nbAllowedUnAssigned, restrictionByCS, predictions, targets, } = options;
3
+ const { useChemicalShiftScore } = restrictionByCS;
4
+ let countStars = 0;
5
+ let totalPartial = partial.length;
6
+ let partialInverse = {};
7
+ let activeDomainOnPrediction = [];
8
+ for (let i = 0; i < partial.length; i++) {
9
+ const targetID = partial[i];
10
+ if (targetID && targetID !== '*') {
11
+ activeDomainOnPrediction.push(i);
12
+ if (!partialInverse[targetID]) {
13
+ partialInverse[targetID] = [];
14
+ }
15
+ partialInverse[targetID].push(diaIDPeerPossibleAssignment[i]);
16
+ }
17
+ if (targetID === '*')
18
+ countStars++;
19
+ }
20
+ if (countStars > nbAllowedUnAssigned)
21
+ return 0;
22
+ const activeDomainOnTarget = Object.keys(partialInverse);
23
+ if (activeDomainOnTarget.length === 0) {
24
+ return 0;
25
+ }
26
+ if (useIntegrationRestriction) {
27
+ for (let targetID of activeDomainOnTarget) {
28
+ let targetToSource = partialInverse[targetID];
29
+ let total = 0;
30
+ for (const diaID of targetToSource) {
31
+ const prediction = predictions[diaID];
32
+ total += prediction.allHydrogens;
33
+ }
34
+ const { integration } = targets[targetID];
35
+ if (total - integration >= 0.5) {
36
+ return 0;
37
+ }
38
+ }
39
+ }
40
+ //chemical shift score
41
+ let chemicalShiftScore = useChemicalShiftScore
42
+ ? chemicalShiftScoring(partial, options)
43
+ : 1;
44
+ const penaltyByStarts = countStars / totalPartial;
45
+ return chemicalShiftScore - penaltyByStarts;
46
+ }
47
+ function chemicalShiftScoring(partial, options) {
48
+ const { tolerance } = options.restrictionByCS;
49
+ const { diaIDPeerPossibleAssignment, predictions, targets } = options;
50
+ let chemicalShiftScore = 0;
51
+ let count = 0;
52
+ for (let index = 0; index < partial.length; index++) {
53
+ const targetID = partial[index];
54
+ if (targetID && targetID !== '*') {
55
+ count++;
56
+ let diaID = diaIDPeerPossibleAssignment[index];
57
+ let source = predictions[diaID];
58
+ let target = targets[targetID];
59
+ let error = tolerance;
60
+ if (source.error) {
61
+ error = Math.max(source.error, tolerance);
62
+ }
63
+ if (typeof source.delta === 'undefined') {
64
+ // Chemical shift is not a restriction
65
+ chemicalShiftScore += 1;
66
+ }
67
+ else {
68
+ const delta = target.signals && target.signals.length > 0
69
+ ? target.signals[0].delta
70
+ : (target.to + target.from) / 2;
71
+ let diff = Math.abs(source.delta - delta);
72
+ if (diff < error) {
73
+ chemicalShiftScore += 1;
74
+ }
75
+ else {
76
+ diff = Math.abs(diff - error);
77
+ chemicalShiftScore += (-0.25 / error) * diff + 1;
78
+ }
79
+ }
80
+ }
81
+ }
82
+ if (count > 0) {
83
+ chemicalShiftScore /= count;
84
+ }
85
+ return chemicalShiftScore;
86
+ }
87
+ //# sourceMappingURL=partialScore.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"partialScore.js","sourceRoot":"","sources":["../../../src/assignment/utils/partialScore.ts"],"names":[],"mappings":"AAoBA,MAAM,UAAU,YAAY,CAC1B,OAA6B,EAC7B,OAA4B;IAE5B,MAAM,EACJ,yBAAyB,EACzB,2BAA2B,EAC3B,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,OAAO,GACR,GAAG,OAAO,CAAC;IACZ,MAAM,EAAE,qBAAqB,EAAE,GAAG,eAAe,CAAC;IAClD,IAAI,UAAU,GAAG,CAAC,CAAC;IACnB,IAAI,YAAY,GAAG,OAAO,CAAC,MAAM,CAAC;IAClC,IAAI,cAAc,GAEd,EAAE,CAAC;IACP,IAAI,wBAAwB,GAAa,EAAE,CAAC;IAE5C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACvC,MAAM,QAAQ,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;QAC5B,IAAI,QAAQ,IAAI,QAAQ,KAAK,GAAG,EAAE;YAChC,wBAAwB,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;YACjC,IAAI,CAAC,cAAc,CAAC,QAAQ,CAAC,EAAE;gBAC7B,cAAc,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;aAC/B;YACD,cAAc,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,2BAA2B,CAAC,CAAC,CAAC,CAAC,CAAC;SAC/D;QACD,IAAI,QAAQ,KAAK,GAAG;YAAE,UAAU,EAAE,CAAC;KACpC;IACD,IAAI,UAAU,GAAG,mBAAmB;QAAE,OAAO,CAAC,CAAC;IAE/C,MAAM,oBAAoB,GAAG,MAAM,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;IAEzD,IAAI,oBAAoB,CAAC,MAAM,KAAK,CAAC,EAAE;QACrC,OAAO,CAAC,CAAC;KACV;IAED,IAAI,yBAAyB,EAAE;QAC7B,KAAK,IAAI,QAAQ,IAAI,oBAAoB,EAAE;YACzC,IAAI,cAAc,GAAG,cAAc,CAAC,QAAQ,CAAC,CAAC;YAC9C,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,KAAK,MAAM,KAAK,IAAI,cAAc,EAAE;gBAClC,MAAM,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;gBACtC,KAAK,IAAI,UAAU,CAAC,YAAY,CAAC;aAClC;YAED,MAAM,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC1C,IAAI,KAAK,GAAG,WAAW,IAAI,GAAG,EAAE;gBAC9B,OAAO,CAAC,CAAC;aACV;SACF;KACF;IAED,sBAAsB;IACtB,IAAI,kBAAkB,GAAG,qBAAqB;QAC5C,CAAC,CAAC,oBAAoB,CAAC,OAAO,EAAE,OAAO,CAAC;QACxC,CAAC,CAAC,CAAC,CAAC;IAEN,MAAM,eAAe,GAAG,UAAU,GAAG,YAAY,CAAC;IAElD,OAAO,kBAAkB,GAAG,eAAe,CAAC;AAC9C,CAAC;AAED,SAAS,oBAAoB,CAC3B,OAA6B,EAC7B,OAA4B;IAE5B,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC,eAAe,CAAC;IAC9C,MAAM,EAAE,2BAA2B,EAAE,WAAW,EAAE,OAAO,EAAE,GAAG,OAAO,CAAC;IAEtE,IAAI,kBAAkB,GAAG,CAAC,CAAC;IAC3B,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,OAAO,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;QACnD,MAAM,QAAQ,GAAG,OAAO,CAAC,KAAK,CAAC,CAAC;QAChC,IAAI,QAAQ,IAAI,QAAQ,KAAK,GAAG,EAAE;YAChC,KAAK,EAAE,CAAC;YACR,IAAI,KAAK,GAAG,2BAA2B,CAAC,KAAK,CAAC,CAAC;YAC/C,IAAI,MAAM,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;YAChC,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC/B,IAAI,KAAK,GAAG,SAAS,CAAC;YACtB,IAAI,MAAM,CAAC,KAAK,EAAE;gBAChB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,KAAK,EAAE,SAAS,CAAC,CAAC;aAC3C;YACD,IAAI,OAAO,MAAM,CAAC,KAAK,KAAK,WAAW,EAAE;gBACvC,sCAAsC;gBACtC,kBAAkB,IAAI,CAAC,CAAC;aACzB;iBAAM;gBACL,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;oBACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;oBACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;gBACpC,IAAI,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,KAAK,GAAG,KAAK,CAAC,CAAC;gBAC1C,IAAI,IAAI,GAAG,KAAK,EAAE;oBAChB,kBAAkB,IAAI,CAAC,CAAC;iBACzB;qBAAM;oBACL,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,GAAG,KAAK,CAAC,CAAC;oBAC9B,kBAAkB,IAAI,CAAC,CAAC,IAAI,GAAG,KAAK,CAAC,GAAG,IAAI,GAAG,CAAC,CAAC;iBAClD;aACF;SACF;KACF;IACD,IAAI,KAAK,GAAG,CAAC,EAAE;QACb,kBAAkB,IAAI,KAAK,CAAC;KAC7B;IACD,OAAO,kBAAkB,CAAC;AAC5B,CAAC"}
package/lib-esm/index.js CHANGED
@@ -1,8 +1,3 @@
1
- /**
2
- * @typedef {Object} DataXY
3
- * @property {Array<Number>} x Array of x values
4
- * @property {Array<Number>} y Array of y values
5
- */
6
1
  export * from './constants/gyromagneticRatio';
7
2
  export * from './constants/impurities';
8
3
  export * from './constants/couplingPatterns';
@@ -13,6 +8,8 @@ export * from './prediction/predictCOSY';
13
8
  export * from './prediction/predictHSQC';
14
9
  export * from './prediction/predictHMBC';
15
10
  export * from './prediction/predictAll';
11
+ export * from './assignment/get1HAssignments';
12
+ export * from './assignment/get13CAssignments';
16
13
  export * from './ranges/rangesToACS';
17
14
  export * from './ranges/rangesToXY';
18
15
  export * from './signals/signalsToRanges';
@@ -1 +1 @@
1
- {"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,cAAc,+BAA+B,CAAC;AAC9C,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAE9C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AAExC,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAE5C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC"}
1
+ {"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,+BAA+B,CAAC;AAC9C,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAE9C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AAExC,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAE/C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAE5C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC"}
@@ -29,7 +29,7 @@ function checkImpurity(peakList, impurity, options) {
29
29
  while (i--) {
30
30
  j = peakList.length;
31
31
  while (j--) {
32
- tolerance = error + peakList[j].shape.width;
32
+ tolerance = error + peakList[j].width;
33
33
  difference = Math.abs(impurity[i].shift - peakList[j].x);
34
34
  if (difference < tolerance) {
35
35
  // && (impurity[i].multiplicity === '' || (impurity[i].multiplicity.indexOf(peakList[j].multiplicity)) { // some impurities has multiplicities like 'bs' but at presents it is unsupported
@@ -1 +1 @@
1
- {"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAIrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,MAAM,UAAU,qBAAqB,CACnC,QAAqB,EACrB,UAAwC,EAAE;IAE1C,IAAI,EAAE,OAAO,EAAE,KAAK,GAAG,KAAK,EAAE,MAAM,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzD,IAAI,OAAO,EAAE;QACX,IAAI,OAAO,KAAK,UAAU;YAAE,OAAO,GAAG,MAAM,CAAC;QAC7C,IAAI,OAAO,KAAK,MAAM;YAAE,OAAO,GAAG,OAAO,CAAC;QAC1C,IAAI,iBAAiB,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC;QAC5C,KAAK,IAAI,QAAQ,IAAI,OAAO,EAAE;YAC5B,IAAI,cAAc,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YACjD,aAAa,CAAC,QAAQ,EAAE,cAAc,EAAE;gBACtC,KAAK;gBACL,MAAM;gBACN,IAAI,EAAE,QAAQ;aACf,CAAC,CAAC;SACJ;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,aAAa,CACpB,QAAqB,EACrB,QAA0B,EAC1B,OAA6B;IAE7B,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IACtC,IAAI,CAAC,EAAE,SAAS,EAAE,UAAU,CAAC;IAC7B,IAAI,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;IACxB,OAAO,CAAC,EAAE,EAAE;QACV,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;QACpB,OAAO,CAAC,EAAE,EAAE;YACV,SAAS,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,KAAK,CAAC;YAC5C,UAAU,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACzD,IAAI,UAAU,GAAG,SAAS,EAAE;gBAC1B,0LAA0L;gBAC1L,IAAI,MAAM,EAAE;oBACV,QAAQ,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;iBACvB;qBAAM;oBACL,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC;iBACzB;aACF;SACF;KACF;AACH,CAAC"}
1
+ {"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAIrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,MAAM,UAAU,qBAAqB,CACnC,QAAqB,EACrB,UAAwC,EAAE;IAE1C,IAAI,EAAE,OAAO,EAAE,KAAK,GAAG,KAAK,EAAE,MAAM,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzD,IAAI,OAAO,EAAE;QACX,IAAI,OAAO,KAAK,UAAU;YAAE,OAAO,GAAG,MAAM,CAAC;QAC7C,IAAI,OAAO,KAAK,MAAM;YAAE,OAAO,GAAG,OAAO,CAAC;QAC1C,IAAI,iBAAiB,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC;QAC5C,KAAK,IAAI,QAAQ,IAAI,OAAO,EAAE;YAC5B,IAAI,cAAc,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YACjD,aAAa,CAAC,QAAQ,EAAE,cAAc,EAAE;gBACtC,KAAK;gBACL,MAAM;gBACN,IAAI,EAAE,QAAQ;aACf,CAAC,CAAC;SACJ;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,aAAa,CACpB,QAAqB,EACrB,QAA0B,EAC1B,OAA6B;IAE7B,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IACtC,IAAI,CAAC,EAAE,SAAS,EAAE,UAAU,CAAC;IAC7B,IAAI,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;IACxB,OAAO,CAAC,EAAE,EAAE;QACV,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;QACpB,OAAO,CAAC,EAAE,EAAE;YACV,SAAS,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;YACtC,UAAU,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACzD,IAAI,UAAU,GAAG,SAAS,EAAE;gBAC1B,0LAA0L;gBAC1L,IAAI,MAAM,EAAE;oBACV,QAAQ,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;iBACvB;qBAAM;oBACL,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC;iBACzB;aACF;SACF;KACF;AACH,CAAC"}
@@ -17,22 +17,20 @@ const assignSignal = (peak, frequency, nucleus) => {
17
17
  delta: NaN,
18
18
  nbPeaks: 1,
19
19
  kind: 'signal',
20
- startX: peak.x - peak.shape.width,
21
- stopX: peak.x + peak.shape.width,
20
+ startX: peak.x - peak.width,
21
+ stopX: peak.x + peak.width,
22
22
  observe: frequency,
23
23
  nucleus,
24
24
  integralData: {
25
- from: peak.x - peak.shape.width * 3,
26
- to: peak.x + peak.shape.width * 3,
25
+ from: peak.x - peak.width * 3,
26
+ to: peak.x + peak.width * 3,
27
27
  value: 0,
28
28
  },
29
29
  peaks: [
30
30
  {
31
31
  x: peak.x,
32
32
  intensity: peak.y,
33
- shape: {
34
- width: peak.shape.width,
35
- },
33
+ width: peak.width,
36
34
  },
37
35
  ],
38
36
  };
@@ -81,9 +79,7 @@ export function peaksToRanges(data, peakList, options = {}) {
81
79
  peaksO.push({
82
80
  x: peakR.x,
83
81
  y: peakR.intensity,
84
- shape: {
85
- width: peakR.shape.width,
86
- },
82
+ width: peakR.width,
87
83
  });
88
84
  signal.mask.splice(j, 1);
89
85
  signal.mask2.splice(j, 1);
@@ -194,19 +190,17 @@ function detectSignals(data, peakList, options = {}) {
194
190
  signals.push(signal1D);
195
191
  }
196
192
  else {
197
- let tmp = peak.x + peak.shape.width;
193
+ let tmp = peak.x + peak.width;
198
194
  signal1D.stopX = Math.max(signal1D.stopX, tmp);
199
195
  signal1D.startX = Math.min(signal1D.startX, tmp);
200
196
  signal1D.nbPeaks++;
201
197
  signal1D.peaks.push({
202
198
  x: peak.x,
203
199
  intensity: peak.y,
204
- shape: {
205
- width: peak.shape.width,
206
- },
200
+ width: peak.width,
207
201
  });
208
- signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.shape.width * 3);
209
- signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.shape.width * 3);
202
+ signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.width * 3);
203
+ signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.width * 3);
210
204
  if (peak.kind)
211
205
  signal1D.kind = peak.kind;
212
206
  }
@@ -250,6 +244,6 @@ function detectSignals(data, peakList, options = {}) {
250
244
  * @private
251
245
  */
252
246
  function computeArea(peak) {
253
- return Math.abs(peak.intensity * peak.shape.width * 1.57); // todo add an option with this value: 1.772453851
247
+ return Math.abs(peak.intensity * peak.width * 1.57); // todo add an option with this value: 1.772453851
254
248
  }
255
249
  //# sourceMappingURL=peaksToRanges.js.map
@@ -1 +1 @@
1
- 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@@ -1,6 +1,5 @@
1
1
  import LM from 'ml-levenberg-marquardt';
2
- import { gaussian2D } from 'ml-peak-shape-generator';
3
- const { fct: gaussian2DFct } = gaussian2D;
2
+ import { Gaussian2D } from 'ml-peak-shape-generator';
4
3
  const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
5
4
  const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
6
5
  const direction16X = [-2, -2, -2, -2, -2, -1, -1, 0, 0, 1, 1, 2, 2, 2, 2, 2];
@@ -106,6 +105,7 @@ function fitGaussian(data, options) {
106
105
  };
107
106
  }
108
107
  function paramGaussian2D(intervalX, intervalY, nCols) {
108
+ const gaussian2D = new Gaussian2D();
109
109
  return (p) => {
110
110
  return (t) => {
111
111
  let nL = p.length / 5;
@@ -113,9 +113,10 @@ function paramGaussian2D(intervalX, intervalY, nCols) {
113
113
  let xIndex = t % nCols;
114
114
  let yIndex = (t - xIndex) / nCols;
115
115
  for (let i = 0; i < nL; i++) {
116
+ gaussian2D.fwhm = { x: p[i + 3 * nL], y: p[i + 4 * nL] };
116
117
  result +=
117
118
  p[i + 2 * nL] *
118
- gaussian2DFct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY, p[i + 3 * nL], p[i + 4 * nL]);
119
+ gaussian2D.fct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY);
119
120
  }
120
121
  return result;
121
122
  };
@@ -1 +1 @@
1
- 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