nmr-processing 9.3.8-pre.1681135907 → 9.4.0

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Files changed (135) hide show
  1. package/lib/apodization/apodization.d.ts +4 -9
  2. package/lib/apodization/apodization.js +1 -3
  3. package/lib/apodization/apodization.js.map +1 -1
  4. package/lib/apodization/applyWindow.js.map +1 -1
  5. package/lib/apodization/compose.js.map +1 -1
  6. package/lib/apodization/getFunction.js +0 -3
  7. package/lib/apodization/getFunction.js.map +1 -1
  8. package/lib/apodization/shapes/WindowFunctions.d.ts +1 -6
  9. package/lib/apodization/utils/getData.js.map +1 -1
  10. package/lib/assignment/get13CAssignments.js.map +1 -1
  11. package/lib/assignment/get1HAssignments.js.map +1 -1
  12. package/lib/assignment/getAssignments.js.map +1 -1
  13. package/lib/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  14. package/lib/index.d.ts +1 -0
  15. package/lib/index.js +1 -0
  16. package/lib/index.js.map +1 -1
  17. package/lib/prediction/predictAll.js.map +1 -1
  18. package/lib/prediction/predictCarbon.d.ts +0 -4
  19. package/lib/prediction/predictCarbon.js +12 -18
  20. package/lib/prediction/predictCarbon.js.map +1 -1
  21. package/lib/prediction/predictProton.js.map +1 -1
  22. package/lib/prediction/utils/fetchPrediction.js +3 -0
  23. package/lib/prediction/utils/fetchPrediction.js.map +1 -1
  24. package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
  25. package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  26. package/lib/prediction/utils/predict2D.js.map +1 -1
  27. package/lib/ranges/rangesToXY.d.ts +1 -2
  28. package/lib/ranges/rangesToXY.js.map +1 -1
  29. package/lib/signals/addDummySignals.js +3 -2
  30. package/lib/signals/addDummySignals.js.map +1 -1
  31. package/lib/signals/signalsToFID.d.ts +0 -3
  32. package/lib-esm/apodization/apodization.js +1 -3
  33. package/lib-esm/apodization/apodization.js.map +1 -1
  34. package/lib-esm/apodization/applyWindow.js.map +1 -1
  35. package/lib-esm/apodization/compose.js.map +1 -1
  36. package/lib-esm/apodization/getFunction.js +0 -3
  37. package/lib-esm/apodization/getFunction.js.map +1 -1
  38. package/lib-esm/apodization/utils/getData.js.map +1 -1
  39. package/lib-esm/assignment/get13CAssignments.js.map +1 -1
  40. package/lib-esm/assignment/get1HAssignments.js.map +1 -1
  41. package/lib-esm/assignment/getAssignments.js.map +1 -1
  42. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  43. package/lib-esm/index.js +1 -0
  44. package/lib-esm/index.js.map +1 -1
  45. package/lib-esm/prediction/predictAll.js.map +1 -1
  46. package/lib-esm/prediction/predictCarbon.js +12 -15
  47. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  48. package/lib-esm/prediction/predictProton.js.map +1 -1
  49. package/lib-esm/prediction/utils/fetchPrediction.js +3 -0
  50. package/lib-esm/prediction/utils/fetchPrediction.js.map +1 -1
  51. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  52. package/lib-esm/prediction/utils/predict2D.js.map +1 -1
  53. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  54. package/lib-esm/signals/addDummySignals.js +3 -2
  55. package/lib-esm/signals/addDummySignals.js.map +1 -1
  56. package/package.json +1 -1
  57. package/src/apodization/apodization.ts +4 -6
  58. package/src/apodization/applyWindow.ts +1 -0
  59. package/src/apodization/compose.ts +0 -1
  60. package/src/apodization/getFunction.ts +0 -3
  61. package/src/apodization/shapes/WindowFunctions.ts +1 -7
  62. package/src/apodization/utils/getData.ts +1 -0
  63. package/src/assignment/get13CAssignments.ts +1 -1
  64. package/src/assignment/get1HAssignments.ts +1 -1
  65. package/src/assignment/getAssignments.ts +1 -1
  66. package/src/assignment/utils/getAssignment/buildAssignments.ts +1 -1
  67. package/src/index.ts +1 -0
  68. package/src/prediction/predictAll.ts +1 -1
  69. package/src/prediction/predictCarbon.ts +15 -27
  70. package/src/prediction/predictProton.ts +1 -1
  71. package/src/prediction/utils/fetchPrediction.ts +5 -0
  72. package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -1
  73. package/src/prediction/utils/predict2D.ts +1 -1
  74. package/src/ranges/rangesToXY.ts +5 -3
  75. package/src/signals/addDummySignals.ts +1 -2
  76. package/lib/apodization/shapes/sineBell.d.ts +0 -27
  77. package/lib/apodization/shapes/sineBell.js +0 -17
  78. package/lib/apodization/shapes/sineBell.js.map +0 -1
  79. package/lib/utilities/checkData2DFid.d.ts +0 -3
  80. package/lib/utilities/checkData2DFid.js +0 -10
  81. package/lib/utilities/checkData2DFid.js.map +0 -1
  82. package/lib/xyz/Data2D.d.ts +0 -21
  83. package/lib/xyz/Data2D.js +0 -3
  84. package/lib/xyz/Data2D.js.map +0 -1
  85. package/lib/xyz/quadrature.d.ts +0 -8
  86. package/lib/xyz/quadrature.js +0 -54
  87. package/lib/xyz/quadrature.js.map +0 -1
  88. package/lib/xyz/util/fft2d/digitalFilter.d.ts +0 -7
  89. package/lib/xyz/util/fft2d/digitalFilter.js +0 -20
  90. package/lib/xyz/util/fft2d/digitalFilter.js.map +0 -1
  91. package/lib/xyz/util/fft2d/fftDirectDimension.d.ts +0 -24
  92. package/lib/xyz/util/fft2d/fftDirectDimension.js +0 -57
  93. package/lib/xyz/util/fft2d/fftDirectDimension.js.map +0 -1
  94. package/lib/xyz/util/fft2d/fftIndirectDimension.d.ts +0 -23
  95. package/lib/xyz/util/fft2d/fftIndirectDimension.js +0 -72
  96. package/lib/xyz/util/fft2d/fftIndirectDimension.js.map +0 -1
  97. package/lib/xyz/util/fft2d/removeDCOffset.d.ts +0 -5
  98. package/lib/xyz/util/fft2d/removeDCOffset.js +0 -19
  99. package/lib/xyz/util/fft2d/removeDCOffset.js.map +0 -1
  100. package/lib/xyz/util/fft2d/zeroFilling.d.ts +0 -10
  101. package/lib/xyz/util/fft2d/zeroFilling.js +0 -29
  102. package/lib/xyz/util/fft2d/zeroFilling.js.map +0 -1
  103. package/lib/xyz/xyzBidimensionalFFT.d.ts +0 -41
  104. package/lib/xyz/xyzBidimensionalFFT.js +0 -79
  105. package/lib/xyz/xyzBidimensionalFFT.js.map +0 -1
  106. package/lib-esm/apodization/shapes/sineBell.js +0 -13
  107. package/lib-esm/apodization/shapes/sineBell.js.map +0 -1
  108. package/lib-esm/utilities/checkData2DFid.js +0 -6
  109. package/lib-esm/utilities/checkData2DFid.js.map +0 -1
  110. package/lib-esm/xyz/Data2D.js +0 -2
  111. package/lib-esm/xyz/Data2D.js.map +0 -1
  112. package/lib-esm/xyz/quadrature.js +0 -50
  113. package/lib-esm/xyz/quadrature.js.map +0 -1
  114. package/lib-esm/xyz/util/fft2d/digitalFilter.js +0 -16
  115. package/lib-esm/xyz/util/fft2d/digitalFilter.js.map +0 -1
  116. package/lib-esm/xyz/util/fft2d/fftDirectDimension.js +0 -50
  117. package/lib-esm/xyz/util/fft2d/fftDirectDimension.js.map +0 -1
  118. package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js +0 -65
  119. package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js.map +0 -1
  120. package/lib-esm/xyz/util/fft2d/removeDCOffset.js +0 -15
  121. package/lib-esm/xyz/util/fft2d/removeDCOffset.js.map +0 -1
  122. package/lib-esm/xyz/util/fft2d/zeroFilling.js +0 -25
  123. package/lib-esm/xyz/util/fft2d/zeroFilling.js.map +0 -1
  124. package/lib-esm/xyz/xyzBidimensionalFFT.js +0 -75
  125. package/lib-esm/xyz/xyzBidimensionalFFT.js.map +0 -1
  126. package/src/apodization/shapes/sineBell.ts +0 -41
  127. package/src/utilities/checkData2DFid.ts +0 -10
  128. package/src/xyz/Data2D.ts +0 -25
  129. package/src/xyz/quadrature.ts +0 -69
  130. package/src/xyz/util/fft2d/digitalFilter.ts +0 -24
  131. package/src/xyz/util/fft2d/fftDirectDimension.ts +0 -111
  132. package/src/xyz/util/fft2d/fftIndirectDimension.ts +0 -123
  133. package/src/xyz/util/fft2d/removeDCOffset.ts +0 -19
  134. package/src/xyz/util/fft2d/zeroFilling.ts +0 -39
  135. package/src/xyz/xyzBidimensionalFFT.ts +0 -123
@@ -6,22 +6,17 @@ export interface DataReIm {
6
6
  /** Array of im values */
7
7
  im: DoubleArray;
8
8
  }
9
- export interface ApodizationOptions {
9
+ interface ApodizationOptions {
10
10
  /**
11
11
  * number of points at the end of the shape to apply the window function inverted
12
12
  * @default 0
13
13
  */
14
14
  pointsToShift?: number;
15
- compose?: ShapeOptions;
15
+ compose: ShapeOptions;
16
16
  }
17
- export declare function apodization(data: DataReIm, options?: ApodizationOptions): {
18
- windowData: never[];
19
- /** Array of re values */
20
- re: DoubleArray;
21
- /** Array of im values */
22
- im: DoubleArray;
23
- } | {
17
+ export declare function apodization(data: DataReIm, options: ApodizationOptions): {
24
18
  re: DoubleArray;
25
19
  im: DoubleArray;
26
20
  windowData: Float64Array;
27
21
  };
22
+ export {};
@@ -3,10 +3,8 @@ Object.defineProperty(exports, "__esModule", { value: true });
3
3
  exports.apodization = void 0;
4
4
  const applyWindow_1 = require("./applyWindow");
5
5
  const compose_1 = require("./compose");
6
- function apodization(data, options = {}) {
6
+ function apodization(data, options) {
7
7
  const { compose: composeOptions, pointsToShift } = options;
8
- if (!composeOptions)
9
- return { ...data, windowData: [] };
10
8
  const windowData = (0, compose_1.compose)(composeOptions);
11
9
  const applyWindowOptions = {
12
10
  windowData,
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"apodization.js","sourceRoot":"","sources":["../../src/apodization/apodization.ts"],"names":[],"mappings":";;;AAEA,+CAA4C;AAC5C,uCAAkD;AAiBlD,SAAgB,WAAW,CAAC,IAAc,EAAE,OAA2B;IACrE,MAAM,EAAE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAC3D,MAAM,UAAU,GAAG,IAAA,iBAAO,EAAC,cAAc,CAAC,CAAC;IAE3C,MAAM,kBAAkB,GAAG;QACzB,UAAU;QACV,aAAa;KACd,CAAC;IAEF,MAAM,EAAE,GAAG,IAAA,yBAAW,EAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IACpD,MAAM,EAAE,GAAG,IAAA,yBAAW,EAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IAEpD,OAAO,EAAE,EAAE,EAAE,EAAE,EAAE,UAAU,EAAE,CAAC;AAChC,CAAC;AAbD,kCAaC"}
@@ -1 +1 @@
1
- {"version":3,"file":"applyWindow.js","sourceRoot":"","sources":["../../src/apodization/applyWindow.ts"],"names":[],"mappings":";;;AA0BA;;GAEG;AACH,SAAgB,WAAW,CAAC,IAAiB,EAAE,OAA2B;IACxE,MAAM,UAAU,GAAG,IAAI,CAAC,MAAM,CAAC;IAE/B,MAAM,EACJ,UAAU,EACV,KAAK,GAAG,CAAC,EACT,MAAM,GAAG,UAAU,EACnB,aAAa,GAAG,CAAC,EACjB,MAAM,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,MAAM,EAAE,UAAU,GAAG,aAAa,CAAC,CAAC;IAC3E,KAAK,IAAI,CAAC,GAAG,KAAK,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,EAAE,CAAC,EAAE,EAAE;QACjD,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IACD,KAAK,IAAI,CAAC,GAAG,UAAU,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,GAAG,aAAa,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3E,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AApBD,kCAoBC"}
1
+ {"version":3,"file":"applyWindow.js","sourceRoot":"","sources":["../../src/apodization/applyWindow.ts"],"names":[],"mappings":";;;AA0BA;;GAEG;AACH,SAAgB,WAAW,CAAC,IAAiB,EAAE,OAA2B;IACxE,MAAM,UAAU,GAAG,IAAI,CAAC,MAAM,CAAC;IAE/B,MAAM,EACJ,UAAU,EACV,KAAK,GAAG,CAAC,EACT,MAAM,GAAG,UAAU,EACnB,aAAa,GAAG,CAAC,EACjB,MAAM,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,MAAM,EAAE,UAAU,GAAG,aAAa,CAAC,CAAC;IAC3E,KAAK,IAAI,CAAC,GAAG,KAAK,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,EAAE,CAAC,EAAE,EAAE;QACjD,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,KAAK,IAAI,CAAC,GAAG,UAAU,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,GAAG,aAAa,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3E,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AArBD,kCAqBC"}
@@ -1 +1 @@
1
- {"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":";;;AAAA,+CAA4C;AAC5C,+CAA4C;AAE5C,6CAA0C;AAyB1C,SAAgB,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,IAAI,IAAI,GAAG,IAAI,YAAY,CAAC,UAAU,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAChD,MAAM,CAAC,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QACzB,MAAM,EAAE,KAAK,EAAE,KAAK,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;QACrC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;QACxC,MAAM,MAAM,GACV,QAAQ,IAAI,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,MAAM,CAAC,CAAC,CAAC,UAAU,GAAG,KAAK,CAAC;QAEtE,MAAM,UAAU,GAAG,IAAA,iBAAO,EAAC,IAAA,yBAAW,EAAC,KAAK,CAAC,EAAE,MAAM,CAAC,CAAC;QAEvD,IAAA,yBAAW,EAAC,IAAI,EAAE;YAChB,UAAU;YACV,MAAM;YACN,KAAK;YACL,MAAM,EAAE,IAAI;SACb,CAAC,CAAC;IACL,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC;AAnBD,0BAmBC"}
1
+ {"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":";;;AAAA,+CAA4C;AAC5C,+CAA4C;AAE5C,6CAA0C;AAyB1C,SAAgB,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,IAAI,IAAI,GAAG,IAAI,YAAY,CAAC,UAAU,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAChD,MAAM,CAAC,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QACzB,MAAM,EAAE,KAAK,EAAE,KAAK,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;QACrC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;QACxC,MAAM,MAAM,GACV,QAAQ,IAAI,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,MAAM,CAAC,CAAC,CAAC,UAAU,GAAG,KAAK,CAAC;QAEtE,MAAM,UAAU,GAAG,IAAA,iBAAO,EAAC,IAAA,yBAAW,EAAC,KAAK,CAAC,EAAE,MAAM,CAAC,CAAC;QACvD,IAAA,yBAAW,EAAC,IAAI,EAAE;YAChB,UAAU;YACV,MAAM;YACN,KAAK;YACL,MAAM,EAAE,IAAI;SACb,CAAC,CAAC;IACL,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC;AAlBD,0BAkBC"}
@@ -3,7 +3,6 @@ Object.defineProperty(exports, "__esModule", { value: true });
3
3
  exports.getFunction = void 0;
4
4
  const exponential_1 = require("./shapes/exponential");
5
5
  const lorentzToGauss_1 = require("./shapes/lorentzToGauss");
6
- const sineBell_1 = require("./shapes/sineBell");
7
6
  function getFunction(shape) {
8
7
  const { kind, options } = shape;
9
8
  switch (kind) {
@@ -11,8 +10,6 @@ function getFunction(shape) {
11
10
  return (0, exponential_1.exponential)(options);
12
11
  case 'lorentzToGauss':
13
12
  return (0, lorentzToGauss_1.lorentzToGauss)(options);
14
- case 'sineBell':
15
- return (0, sineBell_1.sineBell)(options);
16
13
  default:
17
14
  throw Error(`Unknown distribution ${kind}`);
18
15
  }
@@ -1 +1 @@
1
- {"version":3,"file":"getFunction.js","sourceRoot":"","sources":["../../src/apodization/getFunction.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AACnD,4DAAyD;AACzD,gDAA6C;AAE7C,SAAgB,WAAW,CAAC,KAAsB;IAChD,MAAM,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAChC,QAAQ,IAAI,EAAE;QACZ,KAAK,aAAa;YAChB,OAAO,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;QAC9B,KAAK,gBAAgB;YACnB,OAAO,IAAA,+BAAc,EAAC,OAAO,CAAC,CAAC;QACjC,KAAK,UAAU;YACb,OAAO,IAAA,mBAAQ,EAAC,OAAO,CAAC,CAAC;QAC3B;YACE,MAAM,KAAK,CAAC,wBAAwB,IAAc,EAAE,CAAC,CAAC;KACzD;AACH,CAAC;AAZD,kCAYC"}
1
+ {"version":3,"file":"getFunction.js","sourceRoot":"","sources":["../../src/apodization/getFunction.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AACnD,4DAAyD;AAEzD,SAAgB,WAAW,CAAC,KAAsB;IAChD,MAAM,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAChC,QAAQ,IAAI,EAAE;QACZ,KAAK,aAAa;YAChB,OAAO,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;QAC9B,KAAK,gBAAgB;YACnB,OAAO,IAAA,+BAAc,EAAC,OAAO,CAAC,CAAC;QACjC;YACE,MAAM,KAAK,CAAC,wBAAwB,IAAc,EAAE,CAAC,CAAC;KACzD;AACH,CAAC;AAVD,kCAUC"}
@@ -1,6 +1,5 @@
1
1
  import type { ExponentialOptions } from './exponential';
2
2
  import type { LorentzToGaussOptions } from './lorentzToGauss';
3
- import { SineBellOptions } from './sineBell';
4
3
  interface Exponential {
5
4
  kind: 'exponential';
6
5
  options: ExponentialOptions;
@@ -9,9 +8,5 @@ interface LorentToGauss {
9
8
  kind: 'lorentzToGauss';
10
9
  options: LorentzToGaussOptions;
11
10
  }
12
- interface SineBell {
13
- kind: 'sineBell';
14
- options: SineBellOptions;
15
- }
16
- export type WindowFunctions = Exponential | LorentToGauss | SineBell;
11
+ export type WindowFunctions = Exponential | LorentToGauss;
17
12
  export {};
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package/lib/index.d.ts CHANGED
@@ -21,6 +21,7 @@ export * from './signals/signalsToXY';
21
21
  export * from './signals/signals2DToZ';
22
22
  export * from './signals/optimizeSignals';
23
23
  export * from './signals/signalsToFID';
24
+ export * from './signal/signalJoinCouplings';
24
25
  export * from './utilities/resurrect';
25
26
  export * from './utilities/rangeFromSignal';
26
27
  export * from './utilities/getFrequency';
package/lib/index.js CHANGED
@@ -37,6 +37,7 @@ __exportStar(require("./signals/signalsToXY"), exports);
37
37
  __exportStar(require("./signals/signals2DToZ"), exports);
38
38
  __exportStar(require("./signals/optimizeSignals"), exports);
39
39
  __exportStar(require("./signals/signalsToFID"), exports);
40
+ __exportStar(require("./signal/signalJoinCouplings"), exports);
40
41
  __exportStar(require("./utilities/resurrect"), exports);
41
42
  __exportStar(require("./utilities/rangeFromSignal"), exports);
42
43
  __exportStar(require("./utilities/getFrequency"), exports);
package/lib/index.js.map CHANGED
@@ -1 +1 @@
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@@ -1 +1 @@
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+ {"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AACA,yDAA6D;AAG7D,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAmDxD;;;GAGG;AAEI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAElD,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,GAAG,WAAW,CAAC;IAEhC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC;AAtED,gCAsEC"}
@@ -2,10 +2,6 @@ import type { Molecule } from 'openchemlib/full';
2
2
  import type { Prediction1D } from './Prediction1D';
3
3
  import type { DataBaseStructure } from './dataStructure';
4
4
  export interface PredictCarbonOptions {
5
- /**
6
- * URL pointing to a database in json format
7
- */
8
- url?: string;
9
5
  /**
10
6
  * custom database, each entry in the levels should has
11
7
  * an array as value [median] or [median, mean, sd, min, max, nb] for statistic purpose.
@@ -1,27 +1,13 @@
1
1
  "use strict";
2
- var __importDefault = (this && this.__importDefault) || function (mod) {
3
- return (mod && mod.__esModule) ? mod : { "default": mod };
4
- };
5
2
  Object.defineProperty(exports, "__esModule", { value: true });
6
3
  exports.predictCarbon = void 0;
7
4
  const uuid_1 = require("@lukeed/uuid");
8
- const cross_fetch_1 = __importDefault(require("cross-fetch"));
9
5
  const openchemlib_utils_1 = require("openchemlib-utils");
10
6
  const setIDs_1 = require("../peaks/util/setIDs");
11
7
  const signalsToRanges_1 = require("../signals/signalsToRanges");
12
8
  const fetchPrediction_1 = require("./utils/fetchPrediction");
13
9
  const getFilteredIDiaIDs_1 = require("./utils/getFilteredIDiaIDs");
14
10
  const queryByHOSE_1 = require("./utils/queryByHOSE");
15
- const cache = {};
16
- async function loadDB(url = 'https://www.lactame.com/lib/nmr-processing-data/20210711/carbon.js') {
17
- if (cache[url]) {
18
- return cache[url];
19
- }
20
- const response = await (0, cross_fetch_1.default)(url);
21
- const database = await response.json();
22
- cache[url] = database;
23
- return database;
24
- }
25
11
  function checkFromPrediction(signal) {
26
12
  if (!signal.atoms)
27
13
  throw new Error('There is not atoms');
@@ -35,12 +21,20 @@ function checkFromPrediction(signal) {
35
21
  * @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
36
22
  */
37
23
  async function predictCarbon(molecule, options = {}) {
38
- let { url, database, webserviceURL, diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule), } = options;
39
- if (webserviceURL) {
40
- return (0, fetchPrediction_1.fetchPrediction)(molecule, { webserviceURL });
24
+ if (molecule.getAllAtoms() === 0) {
25
+ return {
26
+ molfile: molecule.toMolfile(),
27
+ nucleus: '13C',
28
+ diaIDs: [],
29
+ joinedSignals: [],
30
+ signals: [],
31
+ ranges: [],
32
+ molecule,
33
+ };
41
34
  }
35
+ let { database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule), } = options;
42
36
  if (!database)
43
- database = await loadDB(url);
37
+ return (0, fetchPrediction_1.fetchPrediction)(molecule, { webserviceURL });
44
38
  if (!database) {
45
39
  throw new Error('There is not a database');
46
40
  }
@@ -1 +1 @@
1
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@@ -1 +1 @@
1
- {"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AACjC,yDAI2B;AAI3B,wDAAqD;AACrD,gEAA6D;AAsBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,EAAE,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,EAAE,GAAG,OAAO,CAAC;IAChE,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAxCD,sCAwCC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
1
+ {"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAG3B,wDAAqD;AACrD,gEAA6D;AAsBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,EAAE,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,EAAE,GAAG,OAAO,CAAC;IAChE,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAxCD,sCAwCC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
@@ -12,6 +12,9 @@ async function fetchPrediction(molecule, options) {
12
12
  body: JSON.stringify({ molfile: molecule.toMolfile() }),
13
13
  method: 'POST',
14
14
  });
15
+ if (response.status >= 400) {
16
+ throw new Error(response.statusText);
17
+ }
15
18
  const prediction = (await response.json()).data;
16
19
  prediction.molecule = molecule
17
20
  .getOCL()
@@ -1 +1 @@
1
- {"version":3,"file":"fetchPrediction.js","sourceRoot":"","sources":["../../../src/prediction/utils/fetchPrediction.ts"],"names":[],"mappings":";;;AAAA,6CAAoC;AAS7B,KAAK,UAAU,eAAe,CACnC,QAAkB,EAClB,OAA+B;IAE/B,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAClC,MAAM,QAAQ,GAAG,MAAM,IAAA,mBAAK,EAAC,aAAa,EAAE;QAC1C,OAAO,EAAE;YACP,MAAM,EAAE,kBAAkB;YAC1B,cAAc,EAAE,kBAAkB;SACnC;QACD,IAAI,EAAE,IAAI,CAAC,SAAS,CAAC,EAAE,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE,EAAE,CAAC;QACvD,MAAM,EAAE,MAAM;KACf,CAAC,CAAC;IACH,MAAM,UAAU,GAAG,CAAC,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,CAAC;IAChD,UAAU,CAAC,QAAQ,GAAG,QAAQ;SAC3B,MAAM,EAAE;SACR,QAAQ,CAAC,WAAW,CAAC,UAAU,CAAC,OAAO,CAAC,CAAC;IAC5C,OAAO,UAAU,CAAC;AACpB,CAAC;AAlBD,0CAkBC"}
1
+ {"version":3,"file":"fetchPrediction.js","sourceRoot":"","sources":["../../../src/prediction/utils/fetchPrediction.ts"],"names":[],"mappings":";;;AAAA,6CAAoC;AAS7B,KAAK,UAAU,eAAe,CACnC,QAAkB,EAClB,OAA+B;IAE/B,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAClC,MAAM,QAAQ,GAAG,MAAM,IAAA,mBAAK,EAAC,aAAa,EAAE;QAC1C,OAAO,EAAE;YACP,MAAM,EAAE,kBAAkB;YAC1B,cAAc,EAAE,kBAAkB;SACnC;QACD,IAAI,EAAE,IAAI,CAAC,SAAS,CAAC,EAAE,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE,EAAE,CAAC;QACvD,MAAM,EAAE,MAAM;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,CAAC,MAAM,IAAI,GAAG,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,QAAQ,CAAC,UAAU,CAAC,CAAC;KACtC;IACD,MAAM,UAAU,GAAG,CAAC,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,CAAC;IAEhD,UAAU,CAAC,QAAQ,GAAG,QAAQ;SAC3B,MAAM,EAAE;SACR,QAAQ,CAAC,WAAW,CAAC,UAAU,CAAC,OAAO,CAAC,CAAC;IAC5C,OAAO,UAAU,CAAC;AACpB,CAAC;AAvBD,0CAuBC"}
@@ -1,5 +1,5 @@
1
- import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
2
1
  import type { Molecule } from 'openchemlib/full';
2
+ import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
3
3
  export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
4
4
  hose: string[];
5
5
  }
@@ -1 +1 @@
1
- {"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AAAA,yDAI2B;AAU3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAoD;IAEpD,MAAM,EAAE,aAAa,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IAE1C,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,8CAA0B,EAAC,MAAM,EAAE,QAAQ,EAAE;QAC/D,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,IAAI,YAAY,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QAC7C,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEV,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;KACpD,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAvCD,gDAuCC"}
1
+ {"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAoD;IAEpD,MAAM,EAAE,aAAa,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IAE1C,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,8CAA0B,EAAC,MAAM,EAAE,QAAQ,EAAE;QAC/D,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,IAAI,YAAY,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QAC7C,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEV,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;KACpD,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAvCD,gDAuCC"}
@@ -1 +1 @@
1
- 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@@ -28,8 +28,7 @@ export interface RangeToXYOptions {
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  */
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  nbPoints: number;
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  /**
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- * options of signals.
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- * @default { kind: 'gaussian' }
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+ * options of signals. default { kind: 'gaussian' }
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  */
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  shape: Shape1D;
35
34
  }
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":";;;AAEA,iEAAwD;AACxD,2DAAuD;AAGvD,gEAA6D;AAqC7D,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,SAAgB,UAAU,CACxB,MAAkB,EAClB,UAAe,EAAE;IAEjB,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,IAAA,iCAAe,EAAC,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,IAAA,uCAAe,EAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;QAChD,CAAC,EAAE,QAAQ;KACZ,CAAC;AACJ,CAAC;AA3DD,gCA2DC;AAED,SAAS,4BAA4B,CACnC,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,iBAAiB,GAAG,IAAI,sCAAiB,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"}
@@ -12,7 +12,7 @@ function addDummySignals(signals) {
12
12
  }, 0) + 1;
13
13
  signals.forEach((signal, s) => {
14
14
  const { js: jCouplings = [], atoms: signalAssignment = [nextAtomToAssign++], } = signal;
15
- let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment, nextAtomToAssign + signals.length);
15
+ let { newCouplings, tempSignals } = checkCouplings(jCouplings, signalAssignment, nextAtomToAssign + signals.length);
16
16
  if (tempSignals.length > 0)
17
17
  newSignals.push(...tempSignals);
18
18
  newSignals[s].js = newCouplings;
@@ -21,7 +21,7 @@ function addDummySignals(signals) {
21
21
  return newSignals.sort((a, b) => a.delta - b.delta);
22
22
  }
23
23
  exports.addDummySignals = addDummySignals;
24
- function checkCouplings(jCouplings, signals, signalAssignment, nextAtomToAssign) {
24
+ function checkCouplings(jCouplings, signalAssignment, nextAtomToAssign) {
25
25
  let tempSignals = [];
26
26
  const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
27
27
  const { atoms = [], multiplicity, coupling } = jCoupling;
@@ -37,6 +37,7 @@ function checkCouplings(jCouplings, signals, signalAssignment, nextAtomToAssign)
37
37
  });
38
38
  tempSignals.push(formatSignal(coupling, [nextAtomToAssign], signalAssignment));
39
39
  }
40
+ newCouplings.push(...tempCouplings);
40
41
  }
41
42
  else {
42
43
  newCouplings.push(jCoupling);
@@ -1 +1 @@
1
- {"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AAKjE,SAAgB,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,IAAI,gBAAgB,GAClB,OAAO,CAAC,MAAM,CAAC,CAAC,gBAAgB,EAAE,MAAM,EAAE,EAAE;QAC1C,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC;QAC9B,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,GAAG,gBAAgB;YAC1C,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACpB,CAAC,CAAC,gBAAgB,CAAC;IACvB,CAAC,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC;IACZ,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EACJ,EAAE,EAAE,UAAU,GAAG,EAAE,EACnB,KAAK,EAAE,gBAAgB,GAAG,CAAC,gBAAgB,EAAE,CAAC,GAC/C,GAAG,MAAM,CAAC;QACX,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,UAAU,EACV,gBAAgB,EAChB,gBAAgB,GAAG,OAAO,CAAC,MAAM,CAClC,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;AA7BD,0CA6BC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,OAAsB,EACtB,gBAA0B,EAC1B,gBAAwB;IAExB,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,mCAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,gBAAgB,EAAE,CAAC;oBACnB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,gBAAgB,CAAC;qBAC1B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,gBAAgB,CAAC,EAAE,gBAAgB,CAAC,CAC7D,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
+ {"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AAKjE,SAAgB,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,IAAI,gBAAgB,GAClB,OAAO,CAAC,MAAM,CAAC,CAAC,gBAAgB,EAAE,MAAM,EAAE,EAAE;QAC1C,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC;QAC9B,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,GAAG,gBAAgB;YAC1C,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACpB,CAAC,CAAC,gBAAgB,CAAC;IACvB,CAAC,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC;IACZ,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EACJ,EAAE,EAAE,UAAU,GAAG,EAAE,EACnB,KAAK,EAAE,gBAAgB,GAAG,CAAC,gBAAgB,EAAE,CAAC,GAC/C,GAAG,MAAM,CAAC;QACX,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,gBAAgB,EAChB,gBAAgB,GAAG,OAAO,CAAC,MAAM,CAClC,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;AA5BD,0CA4BC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,gBAA0B,EAC1B,gBAAwB;IAExB,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,mCAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,gBAAgB,EAAE,CAAC;oBACnB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,gBAAgB,CAAC;qBAC1B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,gBAAgB,CAAC,EAAE,gBAAgB,CAAC,CAC7D,CAAC;iBACH;gBACD,YAAY,CAAC,IAAI,CAAC,GAAG,aAAa,CAAC,CAAC;aACrC;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"}
@@ -39,7 +39,4 @@ export interface SignalsToFIDOptions {
39
39
  export declare function signalsToFID(signals: NMRSignal1D[], options: SignalsToFIDOptions): {
40
40
  re: import("cheminfo-types").DoubleArray;
41
41
  im: import("cheminfo-types").DoubleArray;
42
- } | {
43
- re: import("cheminfo-types").DoubleArray;
44
- im: import("cheminfo-types").DoubleArray;
45
42
  };
@@ -1,9 +1,7 @@
1
1
  import { applyWindow } from './applyWindow';
2
2
  import { compose } from './compose';
3
- export function apodization(data, options = {}) {
3
+ export function apodization(data, options) {
4
4
  const { compose: composeOptions, pointsToShift } = options;
5
- if (!composeOptions)
6
- return { ...data, windowData: [] };
7
5
  const windowData = compose(composeOptions);
8
6
  const applyWindowOptions = {
9
7
  windowData,
@@ -1 +1 @@
1
- {"version":3,"file":"apodization.js","sourceRoot":"","sources":["../../src/apodization/apodization.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,OAAO,EAAgB,MAAM,WAAW,CAAC;AAiBlD,MAAM,UAAU,WAAW,CAAC,IAAc,EAAE,UAA8B,EAAE;IAC1E,MAAM,EAAE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,cAAc;QAAE,OAAO,EAAE,GAAG,IAAI,EAAE,UAAU,EAAE,EAAE,EAAE,CAAC;IAExD,MAAM,UAAU,GAAG,OAAO,CAAC,cAAc,CAAC,CAAC;IAE3C,MAAM,kBAAkB,GAAG;QACzB,UAAU;QACV,aAAa;KACd,CAAC;IACF,MAAM,EAAE,GAAG,WAAW,CAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IACpD,MAAM,EAAE,GAAG,WAAW,CAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IAEpD,OAAO,EAAE,EAAE,EAAE,EAAE,EAAE,UAAU,EAAE,CAAC;AAChC,CAAC"}
1
+ {"version":3,"file":"apodization.js","sourceRoot":"","sources":["../../src/apodization/apodization.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,OAAO,EAAgB,MAAM,WAAW,CAAC;AAiBlD,MAAM,UAAU,WAAW,CAAC,IAAc,EAAE,OAA2B;IACrE,MAAM,EAAE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAC3D,MAAM,UAAU,GAAG,OAAO,CAAC,cAAc,CAAC,CAAC;IAE3C,MAAM,kBAAkB,GAAG;QACzB,UAAU;QACV,aAAa;KACd,CAAC;IAEF,MAAM,EAAE,GAAG,WAAW,CAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IACpD,MAAM,EAAE,GAAG,WAAW,CAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IAEpD,OAAO,EAAE,EAAE,EAAE,EAAE,EAAE,UAAU,EAAE,CAAC;AAChC,CAAC"}
@@ -1 +1 @@
1
- {"version":3,"file":"applyWindow.js","sourceRoot":"","sources":["../../src/apodization/applyWindow.ts"],"names":[],"mappings":"AA0BA;;GAEG;AACH,MAAM,UAAU,WAAW,CAAC,IAAiB,EAAE,OAA2B;IACxE,MAAM,UAAU,GAAG,IAAI,CAAC,MAAM,CAAC;IAE/B,MAAM,EACJ,UAAU,EACV,KAAK,GAAG,CAAC,EACT,MAAM,GAAG,UAAU,EACnB,aAAa,GAAG,CAAC,EACjB,MAAM,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,MAAM,EAAE,UAAU,GAAG,aAAa,CAAC,CAAC;IAC3E,KAAK,IAAI,CAAC,GAAG,KAAK,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,EAAE,CAAC,EAAE,EAAE;QACjD,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IACD,KAAK,IAAI,CAAC,GAAG,UAAU,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,GAAG,aAAa,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3E,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,OAAO,MAAM,CAAC;AAChB,CAAC"}
1
+ {"version":3,"file":"applyWindow.js","sourceRoot":"","sources":["../../src/apodization/applyWindow.ts"],"names":[],"mappings":"AA0BA;;GAEG;AACH,MAAM,UAAU,WAAW,CAAC,IAAiB,EAAE,OAA2B;IACxE,MAAM,UAAU,GAAG,IAAI,CAAC,MAAM,CAAC;IAE/B,MAAM,EACJ,UAAU,EACV,KAAK,GAAG,CAAC,EACT,MAAM,GAAG,UAAU,EACnB,aAAa,GAAG,CAAC,EACjB,MAAM,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,MAAM,EAAE,UAAU,GAAG,aAAa,CAAC,CAAC;IAC3E,KAAK,IAAI,CAAC,GAAG,KAAK,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,EAAE,CAAC,EAAE,EAAE;QACjD,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,KAAK,IAAI,CAAC,GAAG,UAAU,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,GAAG,aAAa,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3E,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,OAAO,MAAM,CAAC;AAChB,CAAC"}
@@ -1 +1 @@
1
- {"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAE5C,OAAO,EAAE,OAAO,EAAE,MAAM,iBAAiB,CAAC;AAyB1C,MAAM,UAAU,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,IAAI,IAAI,GAAG,IAAI,YAAY,CAAC,UAAU,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAChD,MAAM,CAAC,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QACzB,MAAM,EAAE,KAAK,EAAE,KAAK,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;QACrC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;QACxC,MAAM,MAAM,GACV,QAAQ,IAAI,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,MAAM,CAAC,CAAC,CAAC,UAAU,GAAG,KAAK,CAAC;QAEtE,MAAM,UAAU,GAAG,OAAO,CAAC,WAAW,CAAC,KAAK,CAAC,EAAE,MAAM,CAAC,CAAC;QAEvD,WAAW,CAAC,IAAI,EAAE;YAChB,UAAU;YACV,MAAM;YACN,KAAK;YACL,MAAM,EAAE,IAAI;SACb,CAAC,CAAC;IACL,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC"}
1
+ {"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAE5C,OAAO,EAAE,OAAO,EAAE,MAAM,iBAAiB,CAAC;AAyB1C,MAAM,UAAU,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,IAAI,IAAI,GAAG,IAAI,YAAY,CAAC,UAAU,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAChD,MAAM,CAAC,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QACzB,MAAM,EAAE,KAAK,EAAE,KAAK,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;QACrC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;QACxC,MAAM,MAAM,GACV,QAAQ,IAAI,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,MAAM,CAAC,CAAC,CAAC,UAAU,GAAG,KAAK,CAAC;QAEtE,MAAM,UAAU,GAAG,OAAO,CAAC,WAAW,CAAC,KAAK,CAAC,EAAE,MAAM,CAAC,CAAC;QACvD,WAAW,CAAC,IAAI,EAAE;YAChB,UAAU;YACV,MAAM;YACN,KAAK;YACL,MAAM,EAAE,IAAI;SACb,CAAC,CAAC;IACL,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC"}
@@ -1,6 +1,5 @@
1
1
  import { exponential } from './shapes/exponential';
2
2
  import { lorentzToGauss } from './shapes/lorentzToGauss';
3
- import { sineBell } from './shapes/sineBell';
4
3
  export function getFunction(shape) {
5
4
  const { kind, options } = shape;
6
5
  switch (kind) {
@@ -8,8 +7,6 @@ export function getFunction(shape) {
8
7
  return exponential(options);
9
8
  case 'lorentzToGauss':
10
9
  return lorentzToGauss(options);
11
- case 'sineBell':
12
- return sineBell(options);
13
10
  default:
14
11
  throw Error(`Unknown distribution ${kind}`);
15
12
  }
@@ -1 +1 @@
1
- {"version":3,"file":"getFunction.js","sourceRoot":"","sources":["../../src/apodization/getFunction.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,WAAW,EAAE,MAAM,sBAAsB,CAAC;AACnD,OAAO,EAAE,cAAc,EAAE,MAAM,yBAAyB,CAAC;AACzD,OAAO,EAAE,QAAQ,EAAE,MAAM,mBAAmB,CAAC;AAE7C,MAAM,UAAU,WAAW,CAAC,KAAsB;IAChD,MAAM,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAChC,QAAQ,IAAI,EAAE;QACZ,KAAK,aAAa;YAChB,OAAO,WAAW,CAAC,OAAO,CAAC,CAAC;QAC9B,KAAK,gBAAgB;YACnB,OAAO,cAAc,CAAC,OAAO,CAAC,CAAC;QACjC,KAAK,UAAU;YACb,OAAO,QAAQ,CAAC,OAAO,CAAC,CAAC;QAC3B;YACE,MAAM,KAAK,CAAC,wBAAwB,IAAc,EAAE,CAAC,CAAC;KACzD;AACH,CAAC"}
1
+ {"version":3,"file":"getFunction.js","sourceRoot":"","sources":["../../src/apodization/getFunction.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,WAAW,EAAE,MAAM,sBAAsB,CAAC;AACnD,OAAO,EAAE,cAAc,EAAE,MAAM,yBAAyB,CAAC;AAEzD,MAAM,UAAU,WAAW,CAAC,KAAsB;IAChD,MAAM,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAChC,QAAQ,IAAI,EAAE;QACZ,KAAK,aAAa;YAChB,OAAO,WAAW,CAAC,OAAO,CAAC,CAAC;QAC9B,KAAK,gBAAgB;YACnB,OAAO,cAAc,CAAC,OAAO,CAAC,CAAC;QACjC;YACE,MAAM,KAAK,CAAC,wBAAwB,IAAc,EAAE,CAAC,CAAC;KACzD;AACH,CAAC"}
@@ -1 +1 @@
1
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