nmr-processing 8.2.0 → 8.3.0

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.
Files changed (127) hide show
  1. package/lib/apodization/apodization.d.ts +22 -0
  2. package/lib/apodization/apodization.js +18 -0
  3. package/lib/apodization/apodization.js.map +1 -0
  4. package/lib/apodization/applyWindow.d.ts +28 -0
  5. package/lib/apodization/applyWindow.js +20 -0
  6. package/lib/apodization/applyWindow.js.map +1 -0
  7. package/lib/apodization/compose.d.ts +23 -0
  8. package/lib/apodization/compose.js +25 -0
  9. package/lib/apodization/compose.js.map +1 -0
  10. package/lib/apodization/getFunction.d.ts +2 -0
  11. package/lib/apodization/getFunction.js +18 -0
  12. package/lib/apodization/getFunction.js.map +1 -0
  13. package/lib/apodization/shapes/WindowFunctions.d.ts +12 -0
  14. package/lib/apodization/shapes/WindowFunctions.js +3 -0
  15. package/lib/apodization/shapes/WindowFunctions.js.map +1 -0
  16. package/lib/apodization/shapes/exponential.d.ts +11 -0
  17. package/lib/apodization/shapes/exponential.js +10 -0
  18. package/lib/apodization/shapes/exponential.js.map +1 -0
  19. package/lib/apodization/shapes/lorentzToGauss.d.ts +26 -0
  20. package/lib/apodization/shapes/lorentzToGauss.js +15 -0
  21. package/lib/apodization/shapes/lorentzToGauss.js.map +1 -0
  22. package/lib/apodization/utils/getData.d.ts +4 -0
  23. package/lib/apodization/utils/getData.js +21 -0
  24. package/lib/apodization/utils/getData.js.map +1 -0
  25. package/lib/assignment/utils/buildAssignments.d.ts +2 -2
  26. package/lib/assignment/utils/exploreTreeRec.js +1 -1
  27. package/lib/assignment/utils/exploreTreeRec.js.map +1 -1
  28. package/lib/databases/DatabaseNMREntry.d.ts +2 -0
  29. package/lib/index.d.ts +2 -0
  30. package/lib/index.js +2 -0
  31. package/lib/index.js.map +1 -1
  32. package/lib/peaks/peaksToRanges.js +1 -1
  33. package/lib/peaks/peaksToRanges.js.map +1 -1
  34. package/lib/peaks/solventSuppression.d.ts +4 -1
  35. package/lib/peaks/solventSuppression.js +10 -7
  36. package/lib/peaks/solventSuppression.js.map +1 -1
  37. package/lib/peaks/util/jAnalyzer.js +23 -29
  38. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  39. package/lib/peaks/util/peakOptimizer.js +12 -16
  40. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  41. package/lib/prediction/predictAllSpectra.js +7 -9
  42. package/lib/prediction/predictAllSpectra.js.map +1 -1
  43. package/lib/prediction/predictCarbon.js +1 -1
  44. package/lib/prediction/predictCarbon.js.map +1 -1
  45. package/lib/prediction/utils/queryByHOSE.js +1 -1
  46. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  47. package/lib/ranges/rangesToACS.js +8 -4
  48. package/lib/ranges/rangesToACS.js.map +1 -1
  49. package/lib/signals/simulation/getPauliMatrix.js.map +1 -1
  50. package/lib/signals/simulation/splitSpinSystem.js +11 -13
  51. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  52. package/lib/utilities/rangeFromSignal.d.ts +9 -5
  53. package/lib/utilities/rangeFromSignal.js +7 -7
  54. package/lib/utilities/rangeFromSignal.js.map +1 -1
  55. package/lib/utilities/resurrectRange.js +4 -7
  56. package/lib/utilities/resurrectRange.js.map +1 -1
  57. package/lib-esm/apodization/apodization.js +14 -0
  58. package/lib-esm/apodization/apodization.js.map +1 -0
  59. package/lib-esm/apodization/applyWindow.js +16 -0
  60. package/lib-esm/apodization/applyWindow.js.map +1 -0
  61. package/lib-esm/apodization/compose.js +21 -0
  62. package/lib-esm/apodization/compose.js.map +1 -0
  63. package/lib-esm/apodization/getFunction.js +14 -0
  64. package/lib-esm/apodization/getFunction.js.map +1 -0
  65. package/lib-esm/apodization/shapes/WindowFunctions.js +2 -0
  66. package/lib-esm/apodization/shapes/WindowFunctions.js.map +1 -0
  67. package/lib-esm/apodization/shapes/exponential.js +6 -0
  68. package/lib-esm/apodization/shapes/exponential.js.map +1 -0
  69. package/lib-esm/apodization/shapes/lorentzToGauss.js +11 -0
  70. package/lib-esm/apodization/shapes/lorentzToGauss.js.map +1 -0
  71. package/lib-esm/apodization/utils/getData.js +17 -0
  72. package/lib-esm/apodization/utils/getData.js.map +1 -0
  73. package/lib-esm/assignment/utils/buildAssignments.js +3 -3
  74. package/lib-esm/assignment/utils/exploreTreeRec.js +1 -1
  75. package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -1
  76. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +3 -3
  77. package/lib-esm/index.js +2 -0
  78. package/lib-esm/index.js.map +1 -1
  79. package/lib-esm/peaks/peaksToRanges.js +1 -1
  80. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  81. package/lib-esm/peaks/solventSuppression.js +10 -7
  82. package/lib-esm/peaks/solventSuppression.js.map +1 -1
  83. package/lib-esm/peaks/util/jAnalyzer.js +23 -29
  84. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  85. package/lib-esm/peaks/util/peakOptimizer.js +12 -16
  86. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  87. package/lib-esm/prediction/predictAllSpectra.js +7 -9
  88. package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
  89. package/lib-esm/prediction/predictCarbon.js +1 -1
  90. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  91. package/lib-esm/prediction/utils/queryByHOSE.js +1 -1
  92. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  93. package/lib-esm/ranges/rangesToACS.js +8 -4
  94. package/lib-esm/ranges/rangesToACS.js.map +1 -1
  95. package/lib-esm/signals/simulation/getPauliMatrix.js.map +1 -1
  96. package/lib-esm/signals/simulation/splitSpinSystem.js +11 -13
  97. package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
  98. package/lib-esm/utilities/rangeFromSignal.js +7 -7
  99. package/lib-esm/utilities/rangeFromSignal.js.map +1 -1
  100. package/lib-esm/utilities/resurrectRange.js +4 -7
  101. package/lib-esm/utilities/resurrectRange.js.map +1 -1
  102. package/package.json +13 -13
  103. package/src/apodization/apodization.ts +34 -0
  104. package/src/apodization/applyWindow.ts +51 -0
  105. package/src/apodization/compose.ts +47 -0
  106. package/src/apodization/getFunction.ts +15 -0
  107. package/src/apodization/shapes/WindowFunctions.ts +14 -0
  108. package/src/apodization/shapes/exponential.ts +16 -0
  109. package/src/apodization/shapes/lorentzToGauss.ts +41 -0
  110. package/src/apodization/utils/getData.ts +15 -0
  111. package/src/assignment/utils/buildAssignments.ts +4 -4
  112. package/src/assignment/utils/exploreTreeRec.ts +1 -1
  113. package/src/assignment/utils/getAssignment/buildAssignments.ts +3 -3
  114. package/src/databases/DatabaseNMREntry.ts +3 -0
  115. package/src/index.ts +3 -0
  116. package/src/peaks/peaksToRanges.ts +1 -1
  117. package/src/peaks/solventSuppression.ts +13 -8
  118. package/src/peaks/util/jAnalyzer.ts +22 -28
  119. package/src/peaks/util/peakOptimizer.ts +11 -15
  120. package/src/prediction/predictAllSpectra.ts +6 -8
  121. package/src/prediction/predictCarbon.ts +1 -1
  122. package/src/prediction/utils/queryByHOSE.ts +1 -1
  123. package/src/ranges/rangesToACS.ts +9 -10
  124. package/src/signals/simulation/getPauliMatrix.ts +1 -1
  125. package/src/signals/simulation/splitSpinSystem.ts +10 -12
  126. package/src/utilities/rangeFromSignal.ts +19 -11
  127. package/src/utilities/resurrectRange.ts +4 -7
@@ -1 +1 @@
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@@ -120,7 +120,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
120
120
  }
121
121
  }
122
122
  }
123
- if (diagX === false) {
123
+ if (!diagX) {
124
124
  newSignal = {
125
125
  x: {
126
126
  delta: thisSignal.y.delta,
@@ -140,7 +140,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
140
140
  properties.push(tmpProp);
141
141
  addedPeaks++;
142
142
  }
143
- if (diagY === false) {
143
+ if (!diagY) {
144
144
  newSignal = {
145
145
  x: {
146
146
  delta: thisSignal.y.delta,
@@ -179,15 +179,13 @@ function checkCrossPeaks(output, properties, signal, updateProperties) {
179
179
  crossPeaksX.push(i);
180
180
  shift += cross.x.delta;
181
181
  }
182
- else {
183
- if (Math.abs(cross.y.delta - signal.y.delta) < diagonalError) {
184
- hits++;
185
- if (updateProperties) {
186
- properties[i][1]++;
187
- }
188
- crossPeaksY.push(i);
189
- shift += cross.y.delta;
182
+ else if (Math.abs(cross.y.delta - signal.y.delta) < diagonalError) {
183
+ hits++;
184
+ if (updateProperties) {
185
+ properties[i][1]++;
190
186
  }
187
+ crossPeaksY.push(i);
188
+ shift += cross.y.delta;
191
189
  }
192
190
  }
193
191
  }
@@ -250,13 +248,11 @@ function initializeProperties(signals) {
250
248
  signals[i].x.delta = shift;
251
249
  signals[i].y.delta = shift;
252
250
  }
251
+ else if (signals[i].x.delta - signals[i].y.delta > 0) {
252
+ signalsProperties[i][0] = 1;
253
+ }
253
254
  else {
254
- if (signals[i].x.delta - signals[i].y.delta > 0) {
255
- signalsProperties[i][0] = 1;
256
- }
257
- else {
258
- signalsProperties[i][0] = -1;
259
- }
255
+ signalsProperties[i][0] = -1;
260
256
  }
261
257
  }
262
258
  return signalsProperties;
@@ -1 +1 @@
1
- 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1
+ 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@@ -111,16 +111,14 @@ function calculateFrequency(nucleus, frequency) {
111
111
  if (typeof nucleus === 'string') {
112
112
  return (0, getFrequency_1.getFrequency)(nucleus, { nucleus: '1H', frequency });
113
113
  }
114
+ else if (nucleus[0] === nucleus[1]) {
115
+ return `${frequency},${frequency}`;
116
+ }
114
117
  else {
115
- if (nucleus[0] === nucleus[1]) {
116
- return `${frequency},${frequency}`;
117
- }
118
- else {
119
- return `${frequency},${(0, getFrequency_1.getFrequency)(nucleus[1], {
120
- nucleus: nucleus[0],
121
- frequency,
122
- })}`;
123
- }
118
+ return `${frequency},${(0, getFrequency_1.getFrequency)(nucleus[1], {
119
+ nucleus: nucleus[0],
120
+ frequency,
121
+ })}`;
124
122
  }
125
123
  }
126
124
  //# sourceMappingURL=predictAllSpectra.js.map
@@ -1 +1 @@
1
- {"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":";;;AAGA,0DAAuD;AACvD,wDAAyE;AACzE,4DAAyD;AAEzD,6CAA6D;AA8BtD,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,IAAA,uBAAU,EAAC,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;AAjED,8CAiEC;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,IAAA,2BAAY,EAAC,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,IAAA,yBAAW,EAAC,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,IAAA,2BAAY,EAAC,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,IAAA,2BAAY,EAAC,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;gBACnB,SAAS;aACV,CAAC,EAAE,CAAC;SACN;KACF;AACH,CAAC"}
1
+ {"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":";;;AAGA,0DAAuD;AACvD,wDAAyE;AACzE,4DAAyD;AAEzD,6CAA6D;AA8BtD,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,IAAA,uBAAU,EAAC,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;AAjED,8CAiEC;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,IAAA,2BAAY,EAAC,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,IAAA,yBAAW,EAAC,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,IAAA,2BAAY,EAAC,OAAO,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;KAC5D;SAAM,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;QACpC,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;KACpC;SAAM;QACL,OAAO,GAAG,SAAS,IAAI,IAAA,2BAAY,EAAC,OAAO,CAAC,CAAC,CAAC,EAAE;YAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;YACnB,SAAS;SACV,CAAC,EAAE,CAAC;KACN;AACH,CAAC"}
@@ -72,7 +72,7 @@ function formatSignals(predictions) {
72
72
  const signal = {
73
73
  delta: delta || NaN,
74
74
  atoms,
75
- diaIDs: diaIDs,
75
+ diaIDs,
76
76
  multiplicity: 's',
77
77
  nbAtoms,
78
78
  statistic,
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAIhC,gEAA6D;AAK7D,6DAA0D;AAC1D,iEAA8D;AAC9D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEI,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,IAAA,qCAAiB,EAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AA5CD,sCA4CC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}
@@ -19,7 +19,7 @@ function queryByHose(diaIDs, db, options) {
19
19
  delta: res ? res[0] : null,
20
20
  atoms: [atomNumber],
21
21
  nbAtoms: 1,
22
- level: level,
22
+ level,
23
23
  statistic: res && res.length > 1
24
24
  ? {
25
25
  mean: res[1],
@@ -1 +1 @@
1
- {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK,EAAE,KAAK;gBACZ,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,kCAwCC"}
1
+ {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK;gBACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,kCAwCC"}
@@ -28,7 +28,12 @@ function rangesToACS(ranges, options = {}) {
28
28
  options.nucleus = '1H';
29
29
  const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
30
30
  const defaultOptions = globalOptions[nucleus];
31
- options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
31
+ options = {
32
+ ...defaultOptions,
33
+ ascending: false,
34
+ format: 'IMJA',
35
+ ...options,
36
+ };
32
37
  ranges = JSON.parse(JSON.stringify(ranges));
33
38
  if (options.ascending === true) {
34
39
  ranges.sort((a, b) => {
@@ -141,9 +146,8 @@ function getIntegral(range, options) {
141
146
  integration = String(range.pubIntegral);
142
147
  }
143
148
  else if (range.integration) {
144
- integration =
145
- range.integration.toFixed(0) +
146
- options.nucleus[options.nucleus.length - 1];
149
+ const { nucleus } = options;
150
+ integration = range.integration.toFixed(0) + nucleus[nucleus.length - 1];
147
151
  }
148
152
  return integration;
149
153
  }
@@ -1 +1 @@
1
- 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+ {"version":3,"file":"getPauliMatrix.js","sourceRoot":"","sources":["../../../src/signals/simulation/getPauliMatrix.ts"],"names":[],"mappings":";;AAAA,uDAAgD;AAEhD,SAAS,WAAW,CAAC,IAAY;IAC/B,MAAM,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC5B,MAAM,IAAI,GAAa,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IACvC,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC;QAC9B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACrC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACpC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC7C,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,OAAO,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,IAAI,CAAC,CAAW,EAAE,CAAS,EAAE,CAAS,EAAE,CAAS;IACxD,MAAM,IAAI,GAAG,IAAI,+BAAY,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,eAAe,EAAE,EAAE,EAAE,CAAC,CAAC;IAC7D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE;YACpC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC1B;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,MAAM,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;AAE9B,SAAwB,cAAc,CAAC,IAAY;IACjD,IAAI,IAAI,KAAK,CAAC;QAAE,OAAO,MAAM,CAAC;;QACzB,OAAO,WAAW,CAAC,IAAI,CAAC,CAAC;AAChC,CAAC;AAHD,iCAGC"}
@@ -56,20 +56,18 @@ function splitCluster(cluster, clusterList, options) {
56
56
  if (count <= maxClusterSize) {
57
57
  clusterList.push(members);
58
58
  }
59
+ else if (child.index < 0) {
60
+ splitCluster(child, clusterList, {
61
+ maxClusterSize,
62
+ force: true,
63
+ nSpins,
64
+ connectivity,
65
+ });
66
+ }
59
67
  else {
60
- if (child.index < 0) {
61
- splitCluster(child, clusterList, {
62
- maxClusterSize,
63
- force: true,
64
- nSpins,
65
- connectivity,
66
- });
67
- }
68
- else {
69
- // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
70
- members[child.index] = 2;
71
- clusterList.push(members);
72
- }
68
+ // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
69
+ members[child.index] = 2;
70
+ clusterList.push(members);
73
71
  }
74
72
  }
75
73
  else {
@@ -1 +1 @@
1
- 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1
+ 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@@ -4,14 +4,18 @@ export interface RangeFromSignalOptions {
4
4
  * nucleus
5
5
  * @default '1h'
6
6
  */
7
- nucleus: string;
7
+ nucleus?: string;
8
8
  /**
9
- * frequency observed
9
+ * frequency observedhttps://www.wiley.com/en-us/NMR+Data+Processing-p-9780471039006#content-section
10
10
  * @default 400
11
11
  */
12
- frequency: number;
12
+ frequency?: number;
13
+ /**
14
+ * tolerance to the halfWidth, default depends of the nucleus
15
+ */
16
+ tolerance?: number;
13
17
  }
14
- export declare function rangeFromSignal(signal: NMRSignal1D, options?: any): {
18
+ export declare function rangeFromSignal(signal: NMRSignal1D, options: RangeFromSignalOptions): {
15
19
  from: number;
16
- to: any;
20
+ to: number;
17
21
  };
@@ -2,15 +2,15 @@
2
2
  Object.defineProperty(exports, "__esModule", { value: true });
3
3
  exports.rangeFromSignal = void 0;
4
4
  const couplingValues_1 = require("../constants/couplingValues");
5
- function rangeFromSignal(signal, options = {}) {
5
+ function rangeFromSignal(signal, options) {
6
6
  const { nucleus = '1h', frequency = 400 } = options;
7
7
  const { tolerance = getTolerance(nucleus) / frequency } = options;
8
- let halfWidth = (signal.js || []).reduce((total, j) => {
9
- const { coupling, multiplicity = 'd' } = j;
10
- return total + (couplingValues_1.couplingValues[multiplicity] * coupling) / frequency;
11
- }, 0) /
12
- 2 +
13
- tolerance;
8
+ let halfWidth = 0;
9
+ for (const js of signal.js || []) {
10
+ const { coupling, multiplicity = 'd' } = js;
11
+ halfWidth += (couplingValues_1.couplingValues[multiplicity] * coupling) / frequency;
12
+ }
13
+ halfWidth = tolerance + halfWidth / 2;
14
14
  return {
15
15
  from: signal.delta - halfWidth,
16
16
  to: signal.delta + halfWidth,
@@ -1 +1 @@
1
- {"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":";;;AAAA,gEAA6D;AAgB7D,SAAgB,eAAe,CAAC,MAAmB,EAAE,UAAe,EAAE;IACpE,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,EAAE,SAAS,GAAG,YAAY,CAAC,OAAO,CAAC,GAAG,SAAS,EAAE,GAAG,OAAO,CAAC;IAClE,IAAI,SAAS,GACX,CAAC,MAAM,CAAC,EAAE,IAAI,EAAE,CAAC,CAAC,MAAM,CAAC,CAAC,KAAK,EAAE,CAAC,EAAE,EAAE;QACpC,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3C,OAAO,KAAK,GAAG,CAAC,+BAAc,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC,GAAG,SAAS,CAAC;IACvE,CAAC,EAAE,CAAC,CAAC;QACH,CAAC;QACH,SAAS,CAAC;IACZ,OAAO;QACL,IAAI,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;QAC9B,EAAE,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;KAC7B,CAAC;AACJ,CAAC;AAdD,0CAcC;AAED,SAAS,YAAY,CAAC,OAAe;IACnC,QAAQ,OAAO,CAAC,iBAAiB,EAAE,EAAE;QACnC,KAAK,IAAI;YACP,OAAO,GAAG,CAAC;QACb,KAAK,KAAK;YACR,OAAO,CAAC,CAAC;QACX;YACE,OAAO,CAAC,CAAC;KACZ;AACH,CAAC"}
1
+ {"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":";;;AAAA,gEAA6D;AAoB7D,SAAgB,eAAe,CAC7B,MAAmB,EACnB,OAA+B;IAE/B,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,EAAE,SAAS,GAAG,YAAY,CAAC,OAAO,CAAC,GAAG,SAAS,EAAE,GAAG,OAAO,CAAC;IAElE,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,KAAK,MAAM,EAAE,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;QAChC,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,GAAG,EAAE,GAAG,EAAE,CAAC;QAC5C,SAAS,IAAI,CAAC,+BAAc,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC,GAAG,SAAS,CAAC;KACpE;IAED,SAAS,GAAG,SAAS,GAAG,SAAS,GAAG,CAAC,CAAC;IACtC,OAAO;QACL,IAAI,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;QAC9B,EAAE,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;KAC7B,CAAC;AACJ,CAAC;AAlBD,0CAkBC;AAED,SAAS,YAAY,CAAC,OAAe;IACnC,QAAQ,OAAO,CAAC,iBAAiB,EAAE,EAAE;QACnC,KAAK,IAAI;YACP,OAAO,GAAG,CAAC;QACb,KAAK,KAAK;YACR,OAAO,CAAC,CAAC;QACX;YACE,OAAO,CAAC,CAAC;KACZ;AACH,CAAC"}
@@ -37,13 +37,10 @@ function resurrectRange(part, options = {}) {
37
37
  signal.multiplicity = multiplicity;
38
38
  }
39
39
  }
40
- else {
41
- // looks like a real multiplicity, s, d, dd, etc..
42
- if (!isARange) {
43
- // a complex signal
44
- signal.delta = from;
45
- signal.multiplicity = multiplicity;
46
- }
40
+ else if (!isARange) {
41
+ // a complex signal
42
+ signal.delta = from;
43
+ signal.multiplicity = multiplicity;
47
44
  }
48
45
  }
49
46
  const jCouplings = insideParts
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":";;;AAGA,uDAAoD;AACpD,yDAAsD;AACtD,mDAAgD;AAEhD,SAAgB,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,IAAA,mCAAgB,EAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,CAAC,MAAM;QAAE,OAAO;IAEhD,MAAM,QAAQ,GAAG,WAAW,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC;IAE9C,MAAM,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;IAC3D,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAChD,IAAI,MAAM,GAAgB,EAAE,KAAK,EAAE,GAAG,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACjD,IAAI,KAAK,GAAa,EAAE,IAAI,EAAE,EAAE,EAAE,OAAO,EAAE,CAAC,MAAM,CAAC,EAAE,CAAC;IAEtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,WAAW,CAAC,CACxB,CAAC;IACF,IAAI,gBAAgB,CAAC,MAAM,KAAK,CAAC,EAAE;QACjC,KAAK,CAAC,WAAW,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;KAClE;IAED,MAAM,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACzD,IAAI,CAAC,KAAK,CAAC,aAAa,CAAC,CAC1B,CAAC;IACF,IAAI,iBAAiB,CAAC,MAAM,KAAK,CAAC,EAAE;QAClC,MAAM,YAAY,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;QAC1C,IAAI,YAAY,KAAK,GAAG,EAAE;YACxB,IAAI,QAAQ,EAAE;gBACZ,eAAe;gBACf,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC;gBAC/B,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;iBAAM;gBACL,mBAAmB;gBACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;gBACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;SACF;aAAM,IAAI,CAAC,QAAQ,EAAE;YACpB,mBAAmB;YACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;YACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;SACpC;KACF;IAED,MAAM,UAAU,GAAG,WAAW;SAC3B,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SACrD,GAAG,CAAC,CAAC,SAAiB,EAAE,EAAE,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC;IAEzE,MAAM,cAAc,GAAG,IAAA,6BAAa,EAAC,MAAM,CAAC,YAAY,IAAI,EAAE,CAAC,CAAC;IAChE,IAAI,cAAc,CAAC,MAAM,KAAK,UAAU,CAAC,MAAM,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;gBACd,MAAM,IAAI,KAAK,CAAC,mBAAmB,CAAC,CAAC;aACtC;YACD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,UAAU,CAAC,CAAC,CAAC;gBACvB,YAAY,EAAE,cAAc,CAAC,CAAC,CAAC;aAChC,CAAC,CAAC;SACJ;KACF;IAED,IAAI,KAAK,CAAC,IAAI,KAAK,KAAK,CAAC,EAAE,EAAE;QAC3B,KAAK,GAAG,EAAE,GAAG,KAAK,EAAE,GAAG,IAAA,iCAAe,EAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAtED,wCAsEC"}
@@ -0,0 +1,14 @@
1
+ import { applyWindow } from './applyWindow';
2
+ import { compose } from './compose';
3
+ export function apodization(data, options) {
4
+ const { compose: composeOptions, pointsToShift } = options;
5
+ const windowData = compose(composeOptions);
6
+ const applyWindowOptions = {
7
+ windowData,
8
+ pointsToShift,
9
+ };
10
+ const re = applyWindow(data.re, applyWindowOptions);
11
+ const im = applyWindow(data.im, applyWindowOptions);
12
+ return { re, im, windowData };
13
+ }
14
+ //# sourceMappingURL=apodization.js.map
@@ -0,0 +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,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"}
@@ -0,0 +1,16 @@
1
+ /**
2
+ * pure function that applies a window function to the input data.
3
+ */
4
+ export function applyWindow(data, options) {
5
+ const dataLength = data.length;
6
+ const { windowData, start = 0, length = dataLength, pointsToShift = 0, output = new Float64Array(data), } = options;
7
+ const firstEndPoint = Math.min(start + length, dataLength - pointsToShift);
8
+ for (let i = start, j = 0; i < firstEndPoint; i++) {
9
+ output[i] *= windowData[j++];
10
+ }
11
+ for (let i = dataLength - 1, j = 0; i > dataLength - pointsToShift - 1; i--) {
12
+ output[i] *= windowData[j++];
13
+ }
14
+ return output;
15
+ }
16
+ //# sourceMappingURL=applyWindow.js.map
@@ -0,0 +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;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"}
@@ -0,0 +1,21 @@
1
+ import { applyWindow } from './applyWindow';
2
+ import { getFunction } from './getFunction';
3
+ import { getData } from './utils/getData';
4
+ export function compose(shapeOptions) {
5
+ const { length: dataLength, shapes = [] } = shapeOptions;
6
+ let data = new Float64Array(dataLength).fill(1);
7
+ shapes.forEach((options) => {
8
+ const { shape, start = 0 } = options;
9
+ const { options: shapeOptions } = shape;
10
+ const length = 'length' in shapeOptions ? shapeOptions.length : dataLength - start;
11
+ const windowData = getData(getFunction(shape), length);
12
+ applyWindow(data, {
13
+ windowData,
14
+ length,
15
+ start,
16
+ output: data,
17
+ });
18
+ });
19
+ return data;
20
+ }
21
+ //# sourceMappingURL=compose.js.map
@@ -0,0 +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;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"}