nmr-processing 9.7.6 → 9.7.7-pre.1689587612
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/lib/index.d.ts +3 -0
- package/lib/index.js +1 -0
- package/lib/index.js.map +1 -1
- package/lib/utilities/resurrectRange.js +2 -2
- package/lib/utilities/resurrectRange.js.map +1 -1
- package/lib-esm/index.js +1 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/utilities/resurrectRange.js +2 -2
- package/lib-esm/utilities/resurrectRange.js.map +1 -1
- package/package.json +1 -1
- package/src/index.ts +3 -0
- package/src/utilities/resurrectRange.ts +4 -4
package/lib/index.d.ts
CHANGED
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@@ -22,6 +22,7 @@ export * from './signals/signalsToXY';
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export * from './signals/signals2DToZ';
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export * from './signals/optimizeSignals';
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export * from './signals/signalsToFID';
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+
export * from './signals/simulation/simulate1D';
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export * from './signal/signalJoinCouplings';
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export * from './signal/signalMultiplicityPattern';
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export * from './utilities/resurrect';
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@@ -87,3 +88,5 @@ export type { Jcoupling } from './signals/Jcoupling';
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export type { DatabaseNMREntry } from './databases/DatabaseNMREntry';
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export type { DataBaseLevelStructure, DataBaseStructure, } from './prediction/dataStructure';
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export type { NMRSignal1DWithId, NMRSignal2DWithId, SpectraData1DWithIds, SpectraData2DWithIds, SpectraDataWithIds, } from './assignment/nmrAssigment';
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+
export type { SplitSpinSystemOptions } from './signals/simulation/splitSpinSystem';
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export type { SpinSystem } from './signals/spinSystem';
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package/lib/index.js
CHANGED
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@@ -51,6 +51,7 @@ __exportStar(require("./signals/signalsToXY"), exports);
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__exportStar(require("./signals/signals2DToZ"), exports);
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__exportStar(require("./signals/optimizeSignals"), exports);
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__exportStar(require("./signals/signalsToFID"), exports);
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+
__exportStar(require("./signals/simulation/simulate1D"), exports);
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__exportStar(require("./signal/signalJoinCouplings"), exports);
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__exportStar(require("./signal/signalMultiplicityPattern"), exports);
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__exportStar(require("./utilities/resurrect"), exports);
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package/lib/index.js.map
CHANGED
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,2DAAyC;AACzC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;AACvC,+DAA6C;AAC7C,qEAAmD;AAEnD,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AACzC,+DAA6C;AAE7C,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,8DAA4C;AAC5C,wDAAsC;AACtC,4DAA0C;AAE1C,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C;AAE1C,mEAAiD;AAEjD,+DAA6C;AAC7C,+DAA6C;AAC7C,gEAA8C;AAC9C,mEAAiD;AACjD,oEAAkD;AAElD,kDAAgC;AAChC,yEAAyD;AACzD,iEAA+C;AAC/C,6EAA2D;AAC3D,gEAA8C;AAC9C,iEAA+C;AAC/C,oEAAkD;AAClD,oEAAkD;AAClD,yEAAuD;AACvD,kFAAgE;AAChE,qFAAmE;AACnE,sFAAsE"}
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{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,2DAAyC;AACzC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;AACvC,kEAAgD;AAChD,+DAA6C;AAC7C,qEAAmD;AAEnD,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AACzC,+DAA6C;AAE7C,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,8DAA4C;AAC5C,wDAAsC;AACtC,4DAA0C;AAE1C,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C;AAE1C,mEAAiD;AAEjD,+DAA6C;AAC7C,+DAA6C;AAC7C,gEAA8C;AAC9C,mEAAiD;AACjD,oEAAkD;AAElD,kDAAgC;AAChC,yEAAyD;AACzD,iEAA+C;AAC/C,6EAA2D;AAC3D,gEAA8C;AAC9C,iEAA+C;AAC/C,oEAAkD;AAClD,oEAAkD;AAClD,yEAAuD;AACvD,kFAAgE;AAChE,qFAAmE;AACnE,sFAAsE"}
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@@ -18,7 +18,7 @@ function resurrectRange(part, options = {}) {
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const insideParts = split.inside.split(/ *, */);
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let signal = { delta: NaN, js: [] };
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let range = { from, to, signals: [signal] };
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const integrationParts = insideParts.filter((part) => part.match(/^[0-9]
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const integrationParts = insideParts.filter((part) => part.match(/^[0-9]+\s*H$/));
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if (integrationParts.length === 1) {
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range.integration = Number(integrationParts[0].replace('H', ''));
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}
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@@ -45,7 +45,7 @@ function resurrectRange(part, options = {}) {
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}
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const jCouplings = insideParts
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.filter((part) => part.match(/(Hz|J|^[0-9.]+$)/))
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.map((jCoupling) => Number(jCoupling.replace(/[^0-9.]/g, '')));
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.map((jCoupling) => Number(jCoupling.replace(/J[0-9.]*\s*=/, 'J =').replace(/[^0-9.]/g, '')));
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const multiplicities = (0, splitPatterns_1.splitPatterns)(signal.multiplicity || '');
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if (multiplicities.length === jCouplings.length) {
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for (let i = 0; i < multiplicities.length; i++) {
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAI9D,uDAAoD;AACpD,yDAAsD;AAEtD,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;
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{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAI9D,uDAAoD;AACpD,yDAAsD;AAEtD,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;IACtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,cAAc,CAAC,CAC3B,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,qBAAqB,CAAC,CAClC,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,CACzB,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,cAAc,EAAE,KAAK,CAAC,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CACzE,CAAC;IACJ,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"}
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package/lib-esm/index.js
CHANGED
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@@ -22,6 +22,7 @@ export * from './signals/signalsToXY';
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export * from './signals/signals2DToZ';
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export * from './signals/optimizeSignals';
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export * from './signals/signalsToFID';
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export * from './signals/simulation/simulate1D';
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export * from './signal/signalJoinCouplings';
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export * from './signal/signalMultiplicityPattern';
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export * from './utilities/resurrect';
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package/lib-esm/index.js.map
CHANGED
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@@ -1 +1 @@
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-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,oCAAoC,CAAC;AAEnD,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,6BAA6B,CAAC;AAC5C,cAAc,uBAAuB,CAAC;AACtC,cAAc,2BAA2B,CAAC;AAE1C,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAE1C,cAAc,kCAAkC,CAAC;AAEjD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAC7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,kCAAkC,CAAC;AACjD,cAAc,mCAAmC,CAAC;AAElD,cAAc,iBAAiB,CAAC;AAChC,OAAO,KAAK,cAAc,MAAM,wBAAwB,CAAC;AACzD,cAAc,gCAAgC,CAAC;AAC/C,cAAc,4CAA4C,CAAC;AAC3D,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,mCAAmC,CAAC;AAClD,cAAc,mCAAmC,CAAC;AAClD,cAAc,wCAAwC,CAAC;AACvD,cAAc,iDAAiD,CAAC;AAChE,cAAc,oDAAoD,CAAC;AACnE,OAAO,KAAK,cAAc,MAAM,qCAAqC,CAAC"}
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+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,iCAAiC,CAAC;AAChD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,oCAAoC,CAAC;AAEnD,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,6BAA6B,CAAC;AAC5C,cAAc,uBAAuB,CAAC;AACtC,cAAc,2BAA2B,CAAC;AAE1C,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAE1C,cAAc,kCAAkC,CAAC;AAEjD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAC7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,kCAAkC,CAAC;AACjD,cAAc,mCAAmC,CAAC;AAElD,cAAc,iBAAiB,CAAC;AAChC,OAAO,KAAK,cAAc,MAAM,wBAAwB,CAAC;AACzD,cAAc,gCAAgC,CAAC;AAC/C,cAAc,4CAA4C,CAAC;AAC3D,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,mCAAmC,CAAC;AAClD,cAAc,mCAAmC,CAAC;AAClD,cAAc,wCAAwC,CAAC;AACvD,cAAc,iDAAiD,CAAC;AAChE,cAAc,oDAAoD,CAAC;AACnE,OAAO,KAAK,cAAc,MAAM,qCAAqC,CAAC"}
|
|
@@ -15,7 +15,7 @@ export function resurrectRange(part, options = {}) {
|
|
|
15
15
|
const insideParts = split.inside.split(/ *, */);
|
|
16
16
|
let signal = { delta: NaN, js: [] };
|
|
17
17
|
let range = { from, to, signals: [signal] };
|
|
18
|
-
const integrationParts = insideParts.filter((part) => part.match(/^[0-9]
|
|
18
|
+
const integrationParts = insideParts.filter((part) => part.match(/^[0-9]+\s*H$/));
|
|
19
19
|
if (integrationParts.length === 1) {
|
|
20
20
|
range.integration = Number(integrationParts[0].replace('H', ''));
|
|
21
21
|
}
|
|
@@ -42,7 +42,7 @@ export function resurrectRange(part, options = {}) {
|
|
|
42
42
|
}
|
|
43
43
|
const jCouplings = insideParts
|
|
44
44
|
.filter((part) => part.match(/(Hz|J|^[0-9.]+$)/))
|
|
45
|
-
.map((jCoupling) => Number(jCoupling.replace(/[^0-9.]/g, '')));
|
|
45
|
+
.map((jCoupling) => Number(jCoupling.replace(/J[0-9.]*\s*=/, 'J =').replace(/[^0-9.]/g, '')));
|
|
46
46
|
const multiplicities = splitPatterns(signal.multiplicity || '');
|
|
47
47
|
if (multiplicities.length === jCouplings.length) {
|
|
48
48
|
for (let i = 0; i < multiplicities.length; i++) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,+BAA+B,CAAC;AAI9D,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEtD,MAAM,UAAU,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,gBAAgB,CAAC,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;
|
|
1
|
+
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,+BAA+B,CAAC;AAI9D,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEtD,MAAM,UAAU,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,gBAAgB,CAAC,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;IACtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,cAAc,CAAC,CAC3B,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,qBAAqB,CAAC,CAClC,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,CACzB,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,cAAc,EAAE,KAAK,CAAC,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CACzE,CAAC;IACJ,MAAM,cAAc,GAAG,aAAa,CAAC,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,eAAe,CAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC"}
|
package/package.json
CHANGED
package/src/index.ts
CHANGED
|
@@ -27,6 +27,7 @@ export * from './signals/signalsToXY';
|
|
|
27
27
|
export * from './signals/signals2DToZ';
|
|
28
28
|
export * from './signals/optimizeSignals';
|
|
29
29
|
export * from './signals/signalsToFID';
|
|
30
|
+
export * from './signals/simulation/simulate1D';
|
|
30
31
|
export * from './signal/signalJoinCouplings';
|
|
31
32
|
export * from './signal/signalMultiplicityPattern';
|
|
32
33
|
|
|
@@ -113,3 +114,5 @@ export type {
|
|
|
113
114
|
SpectraData2DWithIds,
|
|
114
115
|
SpectraDataWithIds,
|
|
115
116
|
} from './assignment/nmrAssigment';
|
|
117
|
+
export type { SplitSpinSystemOptions } from './signals/simulation/splitSpinSystem';
|
|
118
|
+
export type { SpinSystem } from './signals/spinSystem';
|
|
@@ -23,9 +23,8 @@ export function resurrectRange(part: string, options: any = {}) {
|
|
|
23
23
|
const insideParts = split.inside.split(/ *, */);
|
|
24
24
|
let signal: NMRSignal1D = { delta: NaN, js: [] };
|
|
25
25
|
let range: NMRRange = { from, to, signals: [signal] };
|
|
26
|
-
|
|
27
26
|
const integrationParts = insideParts.filter((part: any) =>
|
|
28
|
-
part.match(/^[0-9]
|
|
27
|
+
part.match(/^[0-9]+\s*H$/),
|
|
29
28
|
);
|
|
30
29
|
if (integrationParts.length === 1) {
|
|
31
30
|
range.integration = Number(integrationParts[0].replace('H', ''));
|
|
@@ -55,8 +54,9 @@ export function resurrectRange(part: string, options: any = {}) {
|
|
|
55
54
|
|
|
56
55
|
const jCouplings = insideParts
|
|
57
56
|
.filter((part: any) => part.match(/(Hz|J|^[0-9.]+$)/))
|
|
58
|
-
.map((jCoupling: string) =>
|
|
59
|
-
|
|
57
|
+
.map((jCoupling: string) =>
|
|
58
|
+
Number(jCoupling.replace(/J[0-9.]*\s*=/, 'J =').replace(/[^0-9.]/g, '')),
|
|
59
|
+
);
|
|
60
60
|
const multiplicities = splitPatterns(signal.multiplicity || '');
|
|
61
61
|
if (multiplicities.length === jCouplings.length) {
|
|
62
62
|
for (let i = 0; i < multiplicities.length; i++) {
|