nmr-processing 9.7.6 → 9.7.7
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/constants/MultiplicityPatterns.js +1 -1
- package/lib/constants/MultiplicityPatterns.js.map +1 -1
- package/lib/index.d.ts +3 -0
- package/lib/index.js +1 -0
- package/lib/index.js.map +1 -1
- package/lib/multiplicity/findMultiplet.js +1 -1
- package/lib/multiplicity/findMultiplet.js.map +1 -1
- package/lib/signals/simulation/simulate1D.js +1 -1
- package/lib/signals/simulation/simulate1D.js.map +1 -1
- package/lib/signals/simulation/simulateXYPeaks.js +1 -1
- package/lib/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib/signals/spinSystem.d.ts +2 -2
- package/lib/signals/utils/ensureSpinSystemProps.d.ts +2 -2
- package/lib/signals/utils/ensureSpinSystemProps.js +12 -8
- package/lib/signals/utils/ensureSpinSystemProps.js.map +1 -1
- package/lib/utilities/resurrect.js +2 -0
- package/lib/utilities/resurrect.js.map +1 -1
- package/lib/utilities/resurrectRange.js +3 -3
- package/lib/utilities/resurrectRange.js.map +1 -1
- package/lib-esm/constants/MultiplicityPatterns.js +1 -1
- package/lib-esm/constants/MultiplicityPatterns.js.map +1 -1
- package/lib-esm/index.js +1 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/multiplicity/findMultiplet.js +1 -1
- package/lib-esm/multiplicity/findMultiplet.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js +1 -1
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/signals/simulation/simulateXYPeaks.js +1 -1
- package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib-esm/signals/utils/ensureSpinSystemProps.js +12 -8
- package/lib-esm/signals/utils/ensureSpinSystemProps.js.map +1 -1
- package/lib-esm/utilities/resurrect.js +2 -0
- package/lib-esm/utilities/resurrect.js.map +1 -1
- package/lib-esm/utilities/resurrectRange.js +3 -3
- package/lib-esm/utilities/resurrectRange.js.map +1 -1
- package/package.json +1 -1
- package/src/constants/MultiplicityPatterns.ts +1 -1
- package/src/index.ts +3 -0
- package/src/multiplicity/findMultiplet.ts +1 -1
- package/src/signals/simulation/simulate1D.ts +1 -1
- package/src/signals/simulation/simulateXYPeaks.ts +1 -1
- package/src/signals/spinSystem.ts +2 -2
- package/src/signals/utils/ensureSpinSystemProps.ts +16 -12
- package/src/utilities/resurrect.ts +2 -0
- package/src/utilities/resurrectRange.ts +5 -5
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@@ -2,7 +2,7 @@
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.MultiplicityPatterns = void 0;
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exports.MultiplicityPatterns = [
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-
{ label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
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{ label: 'singlet', value: 's', multiplicity: 1, names: ['br s', 'br. s'] },
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{ label: 'triplet', value: 't', multiplicity: 3, names: [] },
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{ label: 'doublet', value: 'd', multiplicity: 2, names: [] },
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{ label: 'quartet', value: 'q', multiplicity: 4, names: [] },
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@@ -1 +1 @@
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-
{"version":3,"file":"MultiplicityPatterns.js","sourceRoot":"","sources":["../../src/constants/MultiplicityPatterns.ts"],"names":[],"mappings":";;;AAQa,QAAA,oBAAoB,GAA0B;IACzD,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,MAAM,CAAC,EAAE;
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{"version":3,"file":"MultiplicityPatterns.js","sourceRoot":"","sources":["../../src/constants/MultiplicityPatterns.ts"],"names":[],"mappings":";;;AAQa,QAAA,oBAAoB,GAA0B;IACzD,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,MAAM,EAAE,OAAO,CAAC,EAAE;IAC3E,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D;QACE,KAAK,EAAE,SAAS;QAChB,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,OAAO;QACZ,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,OAAO,EAAE,KAAK,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KACxD;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,MAAM,EAAE,UAAU,CAAC;KACxC;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,MAAM;QACX,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,MAAM,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KAChD;IACD,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,IAAI,EAAE,KAAK,EAAE,EAAE,EAAE;CAChE,CAAC"}
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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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@@ -9,7 +9,7 @@ const __1 = require("..");
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function findMultiplet(name) {
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return __1.MultiplicityPatterns.find((multiplet) => {
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const { label, value, names } = multiplet;
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return [label, value, ...names].includes(name);
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return [label, value, ...names].includes(name.replace(/\./, ''));
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});
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}
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exports.findMultiplet = findMultiplet;
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{"version":3,"file":"findMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/findMultiplet.ts"],"names":[],"mappings":";;;AAAA,0BAA0C;AAE1C;;;GAGG;AAEH,SAAgB,aAAa,CAAC,IAAY;IACxC,OAAO,wBAAoB,CAAC,IAAI,CAAC,CAAC,SAAS,EAAE,EAAE;QAC7C,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,SAAS,CAAC;QAC1C,OAAO,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC;
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{"version":3,"file":"findMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/findMultiplet.ts"],"names":[],"mappings":";;;AAAA,0BAA0C;AAE1C;;;GAGG;AAEH,SAAgB,aAAa,CAAC,IAAY;IACxC,OAAO,wBAAoB,CAAC,IAAI,CAAC,CAAC,SAAS,EAAE,EAAE;QAC7C,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,SAAS,CAAC;QAC1C,OAAO,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC,QAAQ,CAAC,IAAI,CAAC,OAAO,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC,CAAC;IACnE,CAAC,CAAC,CAAC;AACL,CAAC;AALD,sCAKC"}
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.simulate1D = void 0;
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const spectrum_generator_1 = require("spectrum-generator");
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const simulateXYPeaks_1 = require("./simulateXYPeaks");
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const ensureSpinSystemProps_1 = require("../utils/ensureSpinSystemProps");
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const simulateXYPeaks_1 = require("./simulateXYPeaks");
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/**
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* This function simulates a one dimensional nmr spectrum. This function returns an array containing the relative intensities of the spectrum in the specified simulation window (from-to).
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*/
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{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":";;;AACA,2DAAsD;
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{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":";;;AACA,2DAAsD;AAGtD,0EAAuE;AAGvE,uDAAoD;AAEpD;;GAEG;AACH,SAAgB,UAAU,CACxB,eAA2B,EAC3B,UAA6B,EAAE;IAE/B,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,EAAE,YAAY,GAAG,GAAG,EAC7B,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,QAAQ,GAAG,IAAI,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,GACF,GAAG,OAAO,CAAC;IAEZ,MAAM,UAAU,GAAG,IAAA,6CAAqB,EAAC,eAAe,CAAC,CAAC;IAC1D,IAAI,SAAS,GAAG,SAAS,GAAG,YAAY,CAAC;IAEzC,MAAM,OAAO,GAAG,IAAA,iCAAe,EAAC,UAAU,EAAE,OAAO,CAAC,CAAC;IAErD,OAAO,IAAA,qCAAgB,EAAC,OAAO,EAAE;QAC/B,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;SACT;QACD,WAAW,EAAE;YACX,KAAK;YACL,KAAK,EAAE,SAAS;SACjB;KACF,CAAC,CAAC;AACL,CAAC;AA/BD,gCA+BC"}
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const binary_search_1 = __importDefault(require("binary-search"));
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const ml_matrix_1 = require("ml-matrix");
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const ml_sparse_matrix_1 = require("ml-sparse-matrix");
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const getPauliMatrix_1 = __importDefault(require("./getPauliMatrix"));
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const ensureSpinSystemProps_1 = require("../utils/ensureSpinSystemProps");
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const getPauliMatrix_1 = __importDefault(require("./getPauliMatrix"));
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const smallValue = 1e-2;
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function simulateXYPeaks(
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/**
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{"version":3,"file":"simulateXYPeaks.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulateXYPeaks.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAyC;AACzC,yCAAwC;AAGxC,uDAAgD;
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+
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@@ -7,7 +7,7 @@ export interface SpinSystem {
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7
7
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/**
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8
8
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* Matrix of coupling values between spins.
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9
9
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*/
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10
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-
couplingConstants: Matrix;
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10
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+
couplingConstants: Matrix | number[][];
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11
11
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/**
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12
12
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* Array of chemical shifts of the spin system
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13
13
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*/
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@@ -19,5 +19,5 @@ export interface SpinSystem {
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19
19
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/**
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20
20
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* Binary matrix based on the coupling constants.
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21
21
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*/
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22
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-
connectivity?: Matrix;
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22
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+
connectivity?: Matrix | number[][];
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23
23
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}
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@@ -1,9 +1,9 @@
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1
1
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import Matrix from 'ml-matrix';
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2
2
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import { SpinSystem } from '../spinSystem';
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3
3
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export declare function ensureSpinSystemProps(spinSystem: SpinSystem): {
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4
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+
levels: any[];
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4
5
|
clusters: number[][];
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6
|
+
connectivity: Matrix;
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5
7
|
couplingConstants: Matrix;
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|
6
8
|
chemicalShifts: number[];
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7
|
-
levels: any[];
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|
8
|
-
connectivity: Matrix;
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9
9
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};
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@@ -7,16 +7,20 @@ exports.ensureSpinSystemProps = void 0;
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7
7
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const ml_matrix_1 = __importDefault(require("ml-matrix"));
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8
8
|
const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
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9
9
|
function ensureSpinSystemProps(spinSystem) {
|
|
10
|
-
const { couplingConstants } = spinSystem;
|
|
11
|
-
const
|
|
10
|
+
const { couplingConstants, connectivity } = spinSystem;
|
|
11
|
+
const nCouplingConstants = ml_matrix_1.default.checkMatrix(couplingConstants);
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|
12
|
+
const nConnectivity = connectivity
|
|
13
|
+
? ml_matrix_1.default.checkMatrix(connectivity)
|
|
14
|
+
: connectivityMatrixFromCouplingMatrix(nCouplingConstants);
|
|
15
|
+
const { levels = new Array(nConnectivity.rows).fill(2), clusters = (0, ml_simple_clustering_1.default)(nConnectivity.to2DArray(), {
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|
16
|
+
out: 'indexes',
|
|
17
|
+
}), } = spinSystem;
|
|
12
18
|
return {
|
|
13
|
-
levels,
|
|
14
|
-
clusters: clusters ||
|
|
15
|
-
(0, ml_simple_clustering_1.default)(connectivity.to2DArray(), {
|
|
16
|
-
out: 'indexes',
|
|
17
|
-
}),
|
|
18
|
-
connectivity,
|
|
19
19
|
...spinSystem,
|
|
20
|
+
levels,
|
|
21
|
+
clusters,
|
|
22
|
+
connectivity: nConnectivity,
|
|
23
|
+
couplingConstants: nCouplingConstants,
|
|
20
24
|
};
|
|
21
25
|
}
|
|
22
26
|
exports.ensureSpinSystemProps = ensureSpinSystemProps;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"ensureSpinSystemProps.js","sourceRoot":"","sources":["../../../src/signals/utils/ensureSpinSystemProps.ts"],"names":[],"mappings":";;;;;;AAAA,0DAA+B;
|
|
1
|
+
{"version":3,"file":"ensureSpinSystemProps.js","sourceRoot":"","sources":["../../../src/signals/utils/ensureSpinSystemProps.ts"],"names":[],"mappings":";;;;;;AAAA,0DAA+B;AAC/B,gFAAoD;AAIpD,SAAgB,qBAAqB,CAAC,UAAsB;IAC1D,MAAM,EAAE,iBAAiB,EAAE,YAAY,EAAE,GAAG,UAAU,CAAC;IAEvD,MAAM,kBAAkB,GAAG,mBAAM,CAAC,WAAW,CAAC,iBAAiB,CAAC,CAAC;IACjE,MAAM,aAAa,GAAG,YAAY;QAChC,CAAC,CAAC,mBAAM,CAAC,WAAW,CAAC,YAAY,CAAC;QAClC,CAAC,CAAC,oCAAoC,CAAC,kBAAkB,CAAC,CAAC;IAE7D,MAAM,EACJ,MAAM,GAAG,IAAI,KAAK,CAAC,aAAa,CAAC,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAC9C,QAAQ,GAAG,IAAA,8BAAgB,EAAC,aAAa,CAAC,SAAS,EAAE,EAAE;QACrD,GAAG,EAAE,SAAS;KACf,CAAC,GACH,GAAG,UAAU,CAAC;IAEf,OAAO;QACL,GAAG,UAAU;QACb,MAAM;QACN,QAAQ;QACR,YAAY,EAAE,aAAa;QAC3B,iBAAiB,EAAE,kBAAkB;KACtC,CAAC;AACJ,CAAC;AAtBD,sDAsBC;AAED,SAAS,oCAAoC,CAAC,iBAAyB;IACrE,MAAM,YAAY,GAAG,mBAAM,CAAC,IAAI,CAC9B,iBAAiB,CAAC,IAAI,EACtB,iBAAiB,CAAC,IAAI,CACvB,CAAC;IACF,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,iBAAiB,CAAC,IAAI,EAAE,CAAC,EAAE,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,iBAAiB,CAAC,OAAO,EAAE,CAAC,EAAE,EAAE;YAClD,IAAI,iBAAiB,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,EAAE;gBACrC,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;gBAC1B,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;aAC3B;SACF;KACF;IAED,OAAO,YAAY,CAAC;AACtB,CAAC"}
|
|
@@ -9,6 +9,7 @@ function resurrect(acsString) {
|
|
|
9
9
|
ranges: [],
|
|
10
10
|
acsString,
|
|
11
11
|
normalized: acsString
|
|
12
|
+
.replace(/\.\s*$/, '')
|
|
12
13
|
.replace(/[\r\n\t]/g, ' ')
|
|
13
14
|
.replace(/[;:]/g, ',')
|
|
14
15
|
.replace(/\}/g, ')')
|
|
@@ -67,6 +68,7 @@ function createParts(data) {
|
|
|
67
68
|
.map((part) => part.replace(/^\s*(.*?)\s*$/, '$1'))
|
|
68
69
|
.filter((part) => part)
|
|
69
70
|
.map((part) => `${part})`)
|
|
71
|
+
.map((part) => part.replace(/\(([^()]+)\)(?!$)/g, '[$1]'))
|
|
70
72
|
.map((part) => part.split(/[,;](?![^()]*\))/))
|
|
71
73
|
.flat()
|
|
72
74
|
.map((part) => part.replace(/^\s*(.*?)\s*$/, '$1'))
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"resurrect.js","sourceRoot":"","sources":["../../src/utilities/resurrect.ts"],"names":[],"mappings":";;;AAEA,qDAAkD;AAClD,yDAAsD;AActD,SAAgB,SAAS,CAAC,SAAiB;IACzC,MAAM,IAAI,GAAQ;QAChB,UAAU,EAAE,EAAE;QACd,MAAM,EAAE,EAAE;QACV,SAAS;QACT,UAAU,EAAE,SAAS;aAClB,OAAO,CAAC,WAAW,EAAE,GAAG,CAAC;aACzB,OAAO,CAAC,OAAO,EAAE,GAAG,CAAC;aACrB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,yCAAyC,EAAE,GAAG,CAAC;KAC3D,CAAC;IACF,WAAW,CAAC,IAAI,CAAC,CAAC;IAClB,UAAU,CAAC,IAAI,CAAC,CAAC;IACjB,OAAO,IAAI,CAAC;AACd,CAAC;
|
|
1
|
+
{"version":3,"file":"resurrect.js","sourceRoot":"","sources":["../../src/utilities/resurrect.ts"],"names":[],"mappings":";;;AAEA,qDAAkD;AAClD,yDAAsD;AActD,SAAgB,SAAS,CAAC,SAAiB;IACzC,MAAM,IAAI,GAAQ;QAChB,UAAU,EAAE,EAAE;QACd,MAAM,EAAE,EAAE;QACV,SAAS;QACT,UAAU,EAAE,SAAS;aAClB,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC;aACrB,OAAO,CAAC,WAAW,EAAE,GAAG,CAAC;aACzB,OAAO,CAAC,OAAO,EAAE,GAAG,CAAC;aACrB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,yCAAyC,EAAE,GAAG,CAAC;KAC3D,CAAC;IACF,WAAW,CAAC,IAAI,CAAC,CAAC;IAClB,UAAU,CAAC,IAAI,CAAC,CAAC;IACjB,OAAO,IAAI,CAAC;AACd,CAAC;AAhBD,8BAgBC;AAED,SAAS,UAAU,CAAC,IAAmB;IACrC,KAAK,MAAM,IAAI,IAAI,IAAI,CAAC,KAAK,EAAE;QAC7B,IAAI,IAAI,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;YACtC,iBAAiB,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC;SAC/B;aAAM;YACL,MAAM,EAAE,SAAS,EAAE,OAAO,EAAE,GAAG,IAAI,CAAC,UAAU,CAAC;YAC/C,MAAM,KAAK,GAAG,IAAA,+BAAc,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,OAAO,EAAE,CAAC,CAAC;YAC3D,IAAI,KAAK;gBAAE,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACpC;KACF;AACH,CAAC;AAED,SAAS,iBAAiB,CAAC,IAAmB,EAAE,IAAY;IAC1D,MAAM,KAAK,GAAG,IAAA,mCAAgB,EAAC,IAAI,CAAC,CAAC;IACrC,MAAM,MAAM,GAAG,KAAK,CAAC,MAAM;SACxB,OAAO,CAAC,gBAAgB,EAAE,EAAE,CAAC;SAC7B,OAAO,CAAC,OAAO,EAAE,EAAE,CAAC,CAAC;IACxB,IAAI,qBAAqB,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE;QACtC,qBAAqB;QACrB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,MAAM,CAAC;KAClC;IACD,IAAI,qBAAqB,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE;QACtC,qBAAqB;QACrB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,MAAM,CAAC,OAAO,CAAC,yBAAyB,EAAE,MAAM,CAAC,CAAC;KAC7E;IACD,IAAI,KAAK,CAAC,MAAM,EAAE;QAChB,iCAAiC;QACjC,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;QAC9C,MAAM,cAAc,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAY,EAAE,EAAE,CACzD,UAAU,CAAC,IAAI,CAAC,IAAI,CAAC,CACtB,CAAC;QACF,IAAI,cAAc,CAAC,MAAM,EAAE;YACzB,MAAM,SAAS,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,SAAS,EAAE,EAAE,CAAC,CAAC;YAE3D,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;gBAAE,IAAI,CAAC,UAAU,CAAC,SAAS,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC;SACzE;QACD,MAAM,YAAY,GAAG,WAAW,CAAC,MAAM,CACrC,CAAC,IAAS,EAAE,EAAE,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,UAAU,CAAC,CACvC,CAAC;QACF,IAAI,YAAY,CAAC,MAAM,EAAE;YACvB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC;SAC3C;KACF;AACH,CAAC;AAED,SAAS,WAAW,CAAC,IAAmB;IACtC,MAAM,KAAK,GAAG,IAAI,CAAC,UAAU;SAC1B,KAAK,CAAC,gBAAgB,CAAC;SACvB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,eAAe,EAAE,IAAI,CAAC,CAAC;SAClD,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;SACtB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,GAAG,IAAI,GAAG,CAAC;SACzB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,oBAAoB,EAAE,MAAM,CAAC,CAAC;SACzD,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SAC7C,IAAI,EAAE;SACN,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,eAAe,EAAE,IAAI,CAAC,CAAC;SAClD,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IAC1B,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;AACrB,CAAC"}
|
|
@@ -18,11 +18,11 @@ function resurrectRange(part, options = {}) {
|
|
|
18
18
|
const insideParts = split.inside.split(/ *, */);
|
|
19
19
|
let signal = { delta: NaN, js: [] };
|
|
20
20
|
let range = { from, to, signals: [signal] };
|
|
21
|
-
const integrationParts = insideParts.filter((part) => part.match(/^[0-9]
|
|
21
|
+
const integrationParts = insideParts.filter((part) => part.match(/^[0-9]+\s*H$/));
|
|
22
22
|
if (integrationParts.length === 1) {
|
|
23
23
|
range.integration = Number(integrationParts[0].replace('H', ''));
|
|
24
24
|
}
|
|
25
|
-
const multiplicityParts = insideParts.filter((part) => part.match(/^([br ]*)[a-zA-Z]
|
|
25
|
+
const multiplicityParts = insideParts.filter((part) => part.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));
|
|
26
26
|
if (multiplicityParts.length === 1) {
|
|
27
27
|
const multiplicity = multiplicityParts[0];
|
|
28
28
|
if (multiplicity === 'm') {
|
|
@@ -45,7 +45,7 @@ function resurrectRange(part, options = {}) {
|
|
|
45
45
|
}
|
|
46
46
|
const jCouplings = insideParts
|
|
47
47
|
.filter((part) => part.match(/(Hz|J|^[0-9.]+$)/))
|
|
48
|
-
.map((jCoupling) => Number(jCoupling.replace(/[^0-9.]/g, '')));
|
|
48
|
+
.map((jCoupling) => Number(jCoupling.replace(/J[0-9.]*\s*=/, 'J =').replace(/[^0-9.]/g, '')));
|
|
49
49
|
const multiplicities = (0, splitPatterns_1.splitPatterns)(signal.multiplicity || '');
|
|
50
50
|
if (multiplicities.length === jCouplings.length) {
|
|
51
51
|
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,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;
|
|
1
|
+
{"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,8BAA8B,CAAC,CAC3C,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"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
export const MultiplicityPatterns = [
|
|
2
|
-
{ label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
|
|
2
|
+
{ label: 'singlet', value: 's', multiplicity: 1, names: ['br s', 'br. s'] },
|
|
3
3
|
{ label: 'triplet', value: 't', multiplicity: 3, names: [] },
|
|
4
4
|
{ label: 'doublet', value: 'd', multiplicity: 2, names: [] },
|
|
5
5
|
{ label: 'quartet', value: 'q', multiplicity: 4, names: [] },
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"MultiplicityPatterns.js","sourceRoot":"","sources":["../../src/constants/MultiplicityPatterns.ts"],"names":[],"mappings":"AAQA,MAAM,CAAC,MAAM,oBAAoB,GAA0B;IACzD,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,MAAM,CAAC,EAAE;
|
|
1
|
+
{"version":3,"file":"MultiplicityPatterns.js","sourceRoot":"","sources":["../../src/constants/MultiplicityPatterns.ts"],"names":[],"mappings":"AAQA,MAAM,CAAC,MAAM,oBAAoB,GAA0B;IACzD,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,MAAM,EAAE,OAAO,CAAC,EAAE;IAC3E,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D;QACE,KAAK,EAAE,SAAS;QAChB,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,OAAO;QACZ,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,OAAO,EAAE,KAAK,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KACxD;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,MAAM,EAAE,UAAU,CAAC;KACxC;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,MAAM;QACX,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,MAAM,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KAChD;IACD,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,IAAI,EAAE,KAAK,EAAE,EAAE,EAAE;CAChE,CAAC"}
|
package/lib-esm/index.js
CHANGED
|
@@ -22,6 +22,7 @@ export * from './signals/signalsToXY';
|
|
|
22
22
|
export * from './signals/signals2DToZ';
|
|
23
23
|
export * from './signals/optimizeSignals';
|
|
24
24
|
export * from './signals/signalsToFID';
|
|
25
|
+
export * from './signals/simulation/simulate1D';
|
|
25
26
|
export * from './signal/signalJoinCouplings';
|
|
26
27
|
export * from './signal/signalMultiplicityPattern';
|
|
27
28
|
export * from './utilities/resurrect';
|
package/lib-esm/index.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"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"}
|
|
1
|
+
{"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"}
|
|
@@ -6,7 +6,7 @@ import { MultiplicityPatterns } from '..';
|
|
|
6
6
|
export function findMultiplet(name) {
|
|
7
7
|
return MultiplicityPatterns.find((multiplet) => {
|
|
8
8
|
const { label, value, names } = multiplet;
|
|
9
|
-
return [label, value, ...names].includes(name);
|
|
9
|
+
return [label, value, ...names].includes(name.replace(/\./, ''));
|
|
10
10
|
});
|
|
11
11
|
}
|
|
12
12
|
//# sourceMappingURL=findMultiplet.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"findMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/findMultiplet.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,oBAAoB,EAAE,MAAM,IAAI,CAAC;AAE1C;;;GAGG;AAEH,MAAM,UAAU,aAAa,CAAC,IAAY;IACxC,OAAO,oBAAoB,CAAC,IAAI,CAAC,CAAC,SAAS,EAAE,EAAE;QAC7C,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,SAAS,CAAC;QAC1C,OAAO,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"findMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/findMultiplet.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,oBAAoB,EAAE,MAAM,IAAI,CAAC;AAE1C;;;GAGG;AAEH,MAAM,UAAU,aAAa,CAAC,IAAY;IACxC,OAAO,oBAAoB,CAAC,IAAI,CAAC,CAAC,SAAS,EAAE,EAAE;QAC7C,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,SAAS,CAAC;QAC1C,OAAO,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC,QAAQ,CAAC,IAAI,CAAC,OAAO,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC,CAAC;IACnE,CAAC,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import { generateSpectrum } from 'spectrum-generator';
|
|
2
|
-
import { simulateXYPeaks } from './simulateXYPeaks';
|
|
3
2
|
import { ensureSpinSystemProps } from '../utils/ensureSpinSystemProps';
|
|
3
|
+
import { simulateXYPeaks } from './simulateXYPeaks';
|
|
4
4
|
/**
|
|
5
5
|
* This function simulates a one dimensional nmr spectrum. This function returns an array containing the relative intensities of the spectrum in the specified simulation window (from-to).
|
|
6
6
|
*/
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;
|
|
1
|
+
{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAGtD,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAGvE,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAEpD;;GAEG;AACH,MAAM,UAAU,UAAU,CACxB,eAA2B,EAC3B,UAA6B,EAAE;IAE/B,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,EAAE,YAAY,GAAG,GAAG,EAC7B,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,QAAQ,GAAG,IAAI,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,GACF,GAAG,OAAO,CAAC;IAEZ,MAAM,UAAU,GAAG,qBAAqB,CAAC,eAAe,CAAC,CAAC;IAC1D,IAAI,SAAS,GAAG,SAAS,GAAG,YAAY,CAAC;IAEzC,MAAM,OAAO,GAAG,eAAe,CAAC,UAAU,EAAE,OAAO,CAAC,CAAC;IAErD,OAAO,gBAAgB,CAAC,OAAO,EAAE;QAC/B,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;SACT;QACD,WAAW,EAAE;YACX,KAAK;YACL,KAAK,EAAE,SAAS;SACjB;KACF,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
import binarySearch from 'binary-search';
|
|
2
2
|
import { Matrix, EVD } from 'ml-matrix';
|
|
3
3
|
import { SparseMatrix } from 'ml-sparse-matrix';
|
|
4
|
-
import getPauliMatrix from './getPauliMatrix';
|
|
5
4
|
import { ensureSpinSystemProps } from '../utils/ensureSpinSystemProps';
|
|
5
|
+
import getPauliMatrix from './getPauliMatrix';
|
|
6
6
|
const smallValue = 1e-2;
|
|
7
7
|
export function simulateXYPeaks(
|
|
8
8
|
/**
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"simulateXYPeaks.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulateXYPeaks.ts"],"names":[],"mappings":"AAAA,OAAO,YAAY,MAAM,eAAe,CAAC;AACzC,OAAO,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,WAAW,CAAC;AAGxC,OAAO,EAAE,YAAY,EAAE,MAAM,kBAAkB,CAAC;
|
|
1
|
+
{"version":3,"file":"simulateXYPeaks.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulateXYPeaks.ts"],"names":[],"mappings":"AAAA,OAAO,YAAY,MAAM,eAAe,CAAC;AACzC,OAAO,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,WAAW,CAAC;AAGxC,OAAO,EAAE,YAAY,EAAE,MAAM,kBAAkB,CAAC;AAGhD,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAEvE,OAAO,cAAc,MAAM,kBAAkB,CAAC;AAE9C,MAAM,UAAU,GAAG,IAAI,CAAC;AAwCxB,MAAM,UAAU,eAAe;AAC7B;;GAEG;AACH,eAA2B,EAC3B,UAA6B,EAAE;IAE/B,IAAI,EACF,SAAS,GAAG,CAAC,EACb,cAAc,GAAG,CAAC,EAClB,SAAS,EAAE,YAAY,GAAG,GAAG,GAC9B,GAAG,OAAO,CAAC;IAEZ,MAAM,UAAU,GAAG,qBAAqB,CAAC,eAAe,CAAC,CAAC;IAE1D,MAAM,cAAc,GAAG,UAAU,CAAC,cAAc,CAAC,KAAK,EAAE,CAAC;IACzD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC9C,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,GAAG,YAAY,CAAC;KACtD;IAED,MAAM,MAAM,GAAG,UAAU,CAAC,MAAM,CAAC;IAEjC,MAAM,OAAO,GAAoC,EAAE,CAAC;IACpD,KAAK,MAAM,OAAO,IAAI,UAAU,CAAC,QAAQ,EAAE;QACzC,IAAI,WAAW,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,EAAE,CACxC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CACrC,CAAC;QACF,IAAI,MAAM,GAAG,CAAC,CAAC;QACf,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,WAAW,GAAa,EAAE,CAAC;QAC/B,IAAI,WAAW,GAAa,EAAE,CAAC;QAC/B,IAAI,OAAO,CAAC,MAAM,GAAG,cAAc,EAAE;YACnC,6EAA6E;YAC7E,2CAA2C;YAC3C,uEAAuE;YACvE,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,OAAO,OAAO,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC;gBAAC,CAAC;YAC7B,KAAK,GAAG,OAAO,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;YAC3B,WAAW,CAAC,IAAI,CAAC,CAAC,cAAc,CAAC,KAAK,CAAC,CAAC,CAAC;YACzC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACvC,IAAI,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,EAAE;oBAClB,IAAI,EAAE,GAAG,UAAU,CAAC,iBAAiB,CAAC,GAAG,CAAC,KAAK,EAAE,WAAW,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;oBACrE,IAAI,WAAW,GAAG,WAAW,CAAC,MAAM,CAAC;oBACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,EAAE,CAAC,EAAE,EAAE;wBACpC,WAAW,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC;wBACtC,WAAW,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC;qBACtB;iBACF;aACF;YAED,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;YAClC,IAAI,GAAG,WAAW,CAAC,MAAM,CAAC;YAC1B,MAAM,GAAG,CAAC,CAAC;YAEX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;gBAC7B,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;aACrB;SACF;aAAM;YACL,MAAM,WAAW,GAAG,cAAc,CAChC,cAAc,EACd,UAAU,CAAC,iBAAiB,EAC5B,MAAM,EACN,UAAU,CAAC,YAAY,EACvB,WAAW,CACZ,CAAC;YACF,MAAM,OAAO,GAAG,WAAW,CAAC,IAAI,CAAC;YACjC,uDAAuD;YACvD,+CAA+C;YAC/C,MAAM,GAAG,GAAG,IAAI,GAAG,CAAC,WAAW,CAAC,CAAC;YACjC,MAAM,CAAC,GAAG,GAAG,CAAC,iBAAiB,CAAC;YAChC,MAAM,KAAK,GAAG,GAAG,CAAC,eAAe,CAAC;YAClC,MAAM,gBAAgB,GAAG,IAAI,YAAY,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;YAC5D,MAAM,OAAO,GAAG,OAAO,CAAC,MAAM,CAAC;YAC/B,MAAM,GAAG,CAAC,CAAC;YACX,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;gBAChC,MAAM,CAAC,GAAG,cAAc,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;gBAEjD,IAAI,IAAI,GAAG,CAAC,CAAC;gBACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;oBAC1B,IAAI,IAAI,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC;iBAChC;gBACD,MAAM,CAAC,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;gBAEjC,IAAI,GAAG,CAAC,CAAC;gBACT,KAAK,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBACpC,IAAI,IAAI,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC;iBAChC;gBACD,MAAM,CAAC,GAAG,YAAY,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;gBACjC,MAAM,OAAO,GAAG,CAAC,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC;gBAC5D,IAAI,OAAO,CAAC,CAAC,CAAC,IAAI,CAAC,EAAE;oBACnB,gBAAgB,CAAC,GAAG,CAAC,OAAO,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;oBAClD,MAAM,EAAE,CAAC;iBACV;qBAAM;oBACL,gBAAgB,CAAC,GAAG,CAAC,OAAO,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;iBAC/C;aACF;YACD,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;YAC3C,gBAAgB,CAAC,cAAc,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;gBAC1C,IAAI,CAAC,GAAG,CAAC,EAAE;oBACT,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,CAAC,EAAE,EAAE;wBAClC,IAAI,OAAO,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAC1B,IAAI,OAAO,KAAK,CAAC,EAAE;4BACjB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC;yBAC5C;qBACF;iBACF;gBACD,OAAO,CAAC,CAAC;YACX,CAAC,CAAC,CAAC;YAEH,IAAI,MAAM,GAAG,KAAK,CAAC,KAAK,EAAE,CAAC;YAC3B,gBAAgB,CAAC,cAAc,CAAC,CAAC,CAAS,EAAE,CAAS,EAAE,CAAS,EAAE,EAAE;gBAClE,IAAI,CAAC,GAAG,CAAC,EAAE;oBACT,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,CAAC,EAAE,EAAE;wBAClC,IAAI,OAAO,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAC1B,IAAI,OAAO,KAAK,CAAC,EAAE;4BACjB,MAAM,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC;yBAC9C;qBACF;iBACF;gBACD,OAAO,CAAC,CAAC;YACX,CAAC,CAAC,CAAC;YACH,MAAM,EAAE,GAAG,CAAC,CAAC,SAAS,EAAE,CAAC;YAEzB,KAAK,GAAG,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YACvB,MAAM,WAAW,GAAG,IAAI,YAAY,CAAC,KAAK,CAAC,SAAS,EAAE,EAAE;gBACtD,SAAS,EAAE,UAAU;aACtB,CAAC,CAAC;YACH,YAAY,CAAC,WAAW,EAAE,UAAU,CAAC,CAAC;YAEtC,MAAM,GAAG,EAAE,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;YACzB,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,MAAM,CAAC,SAAS,EAAE,EAAE;gBACxD,SAAS,EAAE,UAAU;aACtB,CAA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|
@@ -1,16 +1,20 @@
|
|
|
1
1
|
import Matrix from 'ml-matrix';
|
|
2
2
|
import simpleClustering from 'ml-simple-clustering';
|
|
3
3
|
export function ensureSpinSystemProps(spinSystem) {
|
|
4
|
-
const { couplingConstants } = spinSystem;
|
|
5
|
-
const
|
|
4
|
+
const { couplingConstants, connectivity } = spinSystem;
|
|
5
|
+
const nCouplingConstants = Matrix.checkMatrix(couplingConstants);
|
|
6
|
+
const nConnectivity = connectivity
|
|
7
|
+
? Matrix.checkMatrix(connectivity)
|
|
8
|
+
: connectivityMatrixFromCouplingMatrix(nCouplingConstants);
|
|
9
|
+
const { levels = new Array(nConnectivity.rows).fill(2), clusters = simpleClustering(nConnectivity.to2DArray(), {
|
|
10
|
+
out: 'indexes',
|
|
11
|
+
}), } = spinSystem;
|
|
6
12
|
return {
|
|
7
|
-
levels,
|
|
8
|
-
clusters: clusters ||
|
|
9
|
-
simpleClustering(connectivity.to2DArray(), {
|
|
10
|
-
out: 'indexes',
|
|
11
|
-
}),
|
|
12
|
-
connectivity,
|
|
13
13
|
...spinSystem,
|
|
14
|
+
levels,
|
|
15
|
+
clusters,
|
|
16
|
+
connectivity: nConnectivity,
|
|
17
|
+
couplingConstants: nCouplingConstants,
|
|
14
18
|
};
|
|
15
19
|
}
|
|
16
20
|
function connectivityMatrixFromCouplingMatrix(couplingConstants) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"ensureSpinSystemProps.js","sourceRoot":"","sources":["../../../src/signals/utils/ensureSpinSystemProps.ts"],"names":[],"mappings":"AAAA,OAAO,MAAM,MAAM,WAAW,CAAC;
|
|
1
|
+
{"version":3,"file":"ensureSpinSystemProps.js","sourceRoot":"","sources":["../../../src/signals/utils/ensureSpinSystemProps.ts"],"names":[],"mappings":"AAAA,OAAO,MAAM,MAAM,WAAW,CAAC;AAC/B,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAIpD,MAAM,UAAU,qBAAqB,CAAC,UAAsB;IAC1D,MAAM,EAAE,iBAAiB,EAAE,YAAY,EAAE,GAAG,UAAU,CAAC;IAEvD,MAAM,kBAAkB,GAAG,MAAM,CAAC,WAAW,CAAC,iBAAiB,CAAC,CAAC;IACjE,MAAM,aAAa,GAAG,YAAY;QAChC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,YAAY,CAAC;QAClC,CAAC,CAAC,oCAAoC,CAAC,kBAAkB,CAAC,CAAC;IAE7D,MAAM,EACJ,MAAM,GAAG,IAAI,KAAK,CAAC,aAAa,CAAC,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAC9C,QAAQ,GAAG,gBAAgB,CAAC,aAAa,CAAC,SAAS,EAAE,EAAE;QACrD,GAAG,EAAE,SAAS;KACf,CAAC,GACH,GAAG,UAAU,CAAC;IAEf,OAAO;QACL,GAAG,UAAU;QACb,MAAM;QACN,QAAQ;QACR,YAAY,EAAE,aAAa;QAC3B,iBAAiB,EAAE,kBAAkB;KACtC,CAAC;AACJ,CAAC;AAED,SAAS,oCAAoC,CAAC,iBAAyB;IACrE,MAAM,YAAY,GAAG,MAAM,CAAC,IAAI,CAC9B,iBAAiB,CAAC,IAAI,EACtB,iBAAiB,CAAC,IAAI,CACvB,CAAC;IACF,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,iBAAiB,CAAC,IAAI,EAAE,CAAC,EAAE,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,iBAAiB,CAAC,OAAO,EAAE,CAAC,EAAE,EAAE;YAClD,IAAI,iBAAiB,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,EAAE;gBACrC,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;gBAC1B,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;aAC3B;SACF;KACF;IAED,OAAO,YAAY,CAAC;AACtB,CAAC"}
|
|
@@ -6,6 +6,7 @@ export function resurrect(acsString) {
|
|
|
6
6
|
ranges: [],
|
|
7
7
|
acsString,
|
|
8
8
|
normalized: acsString
|
|
9
|
+
.replace(/\.\s*$/, '')
|
|
9
10
|
.replace(/[\r\n\t]/g, ' ')
|
|
10
11
|
.replace(/[;:]/g, ',')
|
|
11
12
|
.replace(/\}/g, ')')
|
|
@@ -63,6 +64,7 @@ function createParts(data) {
|
|
|
63
64
|
.map((part) => part.replace(/^\s*(.*?)\s*$/, '$1'))
|
|
64
65
|
.filter((part) => part)
|
|
65
66
|
.map((part) => `${part})`)
|
|
67
|
+
.map((part) => part.replace(/\(([^()]+)\)(?!$)/g, '[$1]'))
|
|
66
68
|
.map((part) => part.split(/[,;](?![^()]*\))/))
|
|
67
69
|
.flat()
|
|
68
70
|
.map((part) => part.replace(/^\s*(.*?)\s*$/, '$1'))
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"resurrect.js","sourceRoot":"","sources":["../../src/utilities/resurrect.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAClD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AActD,MAAM,UAAU,SAAS,CAAC,SAAiB;IACzC,MAAM,IAAI,GAAQ;QAChB,UAAU,EAAE,EAAE;QACd,MAAM,EAAE,EAAE;QACV,SAAS;QACT,UAAU,EAAE,SAAS;aAClB,OAAO,CAAC,WAAW,EAAE,GAAG,CAAC;aACzB,OAAO,CAAC,OAAO,EAAE,GAAG,CAAC;aACrB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,yCAAyC,EAAE,GAAG,CAAC;KAC3D,CAAC;IACF,WAAW,CAAC,IAAI,CAAC,CAAC;IAClB,UAAU,CAAC,IAAI,CAAC,CAAC;IACjB,OAAO,IAAI,CAAC;AACd,CAAC;AAED,SAAS,UAAU,CAAC,IAAmB;IACrC,KAAK,MAAM,IAAI,IAAI,IAAI,CAAC,KAAK,EAAE;QAC7B,IAAI,IAAI,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;YACtC,iBAAiB,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC;SAC/B;aAAM;YACL,MAAM,EAAE,SAAS,EAAE,OAAO,EAAE,GAAG,IAAI,CAAC,UAAU,CAAC;YAC/C,MAAM,KAAK,GAAG,cAAc,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,OAAO,EAAE,CAAC,CAAC;YAC3D,IAAI,KAAK;gBAAE,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACpC;KACF;AACH,CAAC;AAED,SAAS,iBAAiB,CAAC,IAAmB,EAAE,IAAY;IAC1D,MAAM,KAAK,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC;IACrC,MAAM,MAAM,GAAG,KAAK,CAAC,MAAM;SACxB,OAAO,CAAC,gBAAgB,EAAE,EAAE,CAAC;SAC7B,OAAO,CAAC,OAAO,EAAE,EAAE,CAAC,CAAC;IACxB,IAAI,qBAAqB,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE;QACtC,qBAAqB;QACrB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,MAAM,CAAC;KAClC;IACD,IAAI,qBAAqB,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE;QACtC,qBAAqB;QACrB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,MAAM,CAAC,OAAO,CAAC,yBAAyB,EAAE,MAAM,CAAC,CAAC;KAC7E;IACD,IAAI,KAAK,CAAC,MAAM,EAAE;QAChB,iCAAiC;QACjC,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;QAC9C,MAAM,cAAc,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAY,EAAE,EAAE,CACzD,UAAU,CAAC,IAAI,CAAC,IAAI,CAAC,CACtB,CAAC;QACF,IAAI,cAAc,CAAC,MAAM,EAAE;YACzB,MAAM,SAAS,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,SAAS,EAAE,EAAE,CAAC,CAAC;YAE3D,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;gBAAE,IAAI,CAAC,UAAU,CAAC,SAAS,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC;SACzE;QACD,MAAM,YAAY,GAAG,WAAW,CAAC,MAAM,CACrC,CAAC,IAAS,EAAE,EAAE,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,UAAU,CAAC,CACvC,CAAC;QACF,IAAI,YAAY,CAAC,MAAM,EAAE;YACvB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC;SAC3C;KACF;AACH,CAAC;AAED,SAAS,WAAW,CAAC,IAAmB;IACtC,MAAM,KAAK,GAAG,IAAI,CAAC,UAAU;SAC1B,KAAK,CAAC,gBAAgB,CAAC;SACvB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,eAAe,EAAE,IAAI,CAAC,CAAC;SAClD,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;SACtB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,GAAG,IAAI,GAAG,CAAC;SACzB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SAC7C,IAAI,EAAE;SACN,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,eAAe,EAAE,IAAI,CAAC,CAAC;SAClD,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IAC1B,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;AACrB,CAAC"}
|
|
1
|
+
{"version":3,"file":"resurrect.js","sourceRoot":"","sources":["../../src/utilities/resurrect.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAClD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AActD,MAAM,UAAU,SAAS,CAAC,SAAiB;IACzC,MAAM,IAAI,GAAQ;QAChB,UAAU,EAAE,EAAE;QACd,MAAM,EAAE,EAAE;QACV,SAAS;QACT,UAAU,EAAE,SAAS;aAClB,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC;aACrB,OAAO,CAAC,WAAW,EAAE,GAAG,CAAC;aACzB,OAAO,CAAC,OAAO,EAAE,GAAG,CAAC;aACrB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC;aACnB,OAAO,CAAC,yCAAyC,EAAE,GAAG,CAAC;KAC3D,CAAC;IACF,WAAW,CAAC,IAAI,CAAC,CAAC;IAClB,UAAU,CAAC,IAAI,CAAC,CAAC;IACjB,OAAO,IAAI,CAAC;AACd,CAAC;AAED,SAAS,UAAU,CAAC,IAAmB;IACrC,KAAK,MAAM,IAAI,IAAI,IAAI,CAAC,KAAK,EAAE;QAC7B,IAAI,IAAI,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;YACtC,iBAAiB,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC;SAC/B;aAAM;YACL,MAAM,EAAE,SAAS,EAAE,OAAO,EAAE,GAAG,IAAI,CAAC,UAAU,CAAC;YAC/C,MAAM,KAAK,GAAG,cAAc,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,OAAO,EAAE,CAAC,CAAC;YAC3D,IAAI,KAAK;gBAAE,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACpC;KACF;AACH,CAAC;AAED,SAAS,iBAAiB,CAAC,IAAmB,EAAE,IAAY;IAC1D,MAAM,KAAK,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC;IACrC,MAAM,MAAM,GAAG,KAAK,CAAC,MAAM;SACxB,OAAO,CAAC,gBAAgB,EAAE,EAAE,CAAC;SAC7B,OAAO,CAAC,OAAO,EAAE,EAAE,CAAC,CAAC;IACxB,IAAI,qBAAqB,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE;QACtC,qBAAqB;QACrB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,MAAM,CAAC;KAClC;IACD,IAAI,qBAAqB,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE;QACtC,qBAAqB;QACrB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,MAAM,CAAC,OAAO,CAAC,yBAAyB,EAAE,MAAM,CAAC,CAAC;KAC7E;IACD,IAAI,KAAK,CAAC,MAAM,EAAE;QAChB,iCAAiC;QACjC,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;QAC9C,MAAM,cAAc,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAY,EAAE,EAAE,CACzD,UAAU,CAAC,IAAI,CAAC,IAAI,CAAC,CACtB,CAAC;QACF,IAAI,cAAc,CAAC,MAAM,EAAE;YACzB,MAAM,SAAS,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,SAAS,EAAE,EAAE,CAAC,CAAC;YAE3D,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;gBAAE,IAAI,CAAC,UAAU,CAAC,SAAS,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC;SACzE;QACD,MAAM,YAAY,GAAG,WAAW,CAAC,MAAM,CACrC,CAAC,IAAS,EAAE,EAAE,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,UAAU,CAAC,CACvC,CAAC;QACF,IAAI,YAAY,CAAC,MAAM,EAAE;YACvB,IAAI,CAAC,UAAU,CAAC,OAAO,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC;SAC3C;KACF;AACH,CAAC;AAED,SAAS,WAAW,CAAC,IAAmB;IACtC,MAAM,KAAK,GAAG,IAAI,CAAC,UAAU;SAC1B,KAAK,CAAC,gBAAgB,CAAC;SACvB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,eAAe,EAAE,IAAI,CAAC,CAAC;SAClD,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;SACtB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,GAAG,IAAI,GAAG,CAAC;SACzB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,oBAAoB,EAAE,MAAM,CAAC,CAAC;SACzD,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SAC7C,IAAI,EAAE;SACN,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,eAAe,EAAE,IAAI,CAAC,CAAC;SAClD,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IAC1B,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;AACrB,CAAC"}
|
|
@@ -15,11 +15,11 @@ 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
|
}
|
|
22
|
-
const multiplicityParts = insideParts.filter((part) => part.match(/^([br ]*)[a-zA-Z]
|
|
22
|
+
const multiplicityParts = insideParts.filter((part) => part.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));
|
|
23
23
|
if (multiplicityParts.length === 1) {
|
|
24
24
|
const multiplicity = multiplicityParts[0];
|
|
25
25
|
if (multiplicity === 'm') {
|
|
@@ -42,7 +42,7 @@ export function resurrectRange(part, options = {}) {
|
|
|
42
42
|
}
|
|
43
43
|
const jCouplings = insideParts
|
|
44
44
|
.filter((part) => part.match(/(Hz|J|^[0-9.]+$)/))
|
|
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
|
+
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|
package/package.json
CHANGED
|
@@ -7,7 +7,7 @@ export interface MultipletDefinition {
|
|
|
7
7
|
}
|
|
8
8
|
|
|
9
9
|
export const MultiplicityPatterns: MultipletDefinition[] = [
|
|
10
|
-
{ label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
|
|
10
|
+
{ label: 'singlet', value: 's', multiplicity: 1, names: ['br s', 'br. s'] },
|
|
11
11
|
{ label: 'triplet', value: 't', multiplicity: 3, names: [] },
|
|
12
12
|
{ label: 'doublet', value: 'd', multiplicity: 2, names: [] },
|
|
13
13
|
{ label: 'quartet', value: 'q', multiplicity: 4, names: [] },
|
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';
|
|
@@ -8,6 +8,6 @@ import { MultiplicityPatterns } from '..';
|
|
|
8
8
|
export function findMultiplet(name: string) {
|
|
9
9
|
return MultiplicityPatterns.find((multiplet) => {
|
|
10
10
|
const { label, value, names } = multiplet;
|
|
11
|
-
return [label, value, ...names].includes(name);
|
|
11
|
+
return [label, value, ...names].includes(name.replace(/\./, ''));
|
|
12
12
|
});
|
|
13
13
|
}
|
|
@@ -2,10 +2,10 @@ import { DataXY } from 'cheminfo-types';
|
|
|
2
2
|
import { generateSpectrum } from 'spectrum-generator';
|
|
3
3
|
|
|
4
4
|
import type { SpinSystem } from '../spinSystem';
|
|
5
|
+
import { ensureSpinSystemProps } from '../utils/ensureSpinSystemProps';
|
|
5
6
|
|
|
6
7
|
import type { Simulate1DOptions } from './simulateXYPeaks';
|
|
7
8
|
import { simulateXYPeaks } from './simulateXYPeaks';
|
|
8
|
-
import { ensureSpinSystemProps } from '../utils/ensureSpinSystemProps';
|
|
9
9
|
|
|
10
10
|
/**
|
|
11
11
|
* This function simulates a one dimensional nmr spectrum. This function returns an array containing the relative intensities of the spectrum in the specified simulation window (from-to).
|
|
@@ -5,9 +5,9 @@ import type { Shape1D } from 'ml-peak-shape-generator';
|
|
|
5
5
|
import { SparseMatrix } from 'ml-sparse-matrix';
|
|
6
6
|
|
|
7
7
|
import type { SpinSystem } from '../spinSystem';
|
|
8
|
+
import { ensureSpinSystemProps } from '../utils/ensureSpinSystemProps';
|
|
8
9
|
|
|
9
10
|
import getPauliMatrix from './getPauliMatrix';
|
|
10
|
-
import { ensureSpinSystemProps } from '../utils/ensureSpinSystemProps';
|
|
11
11
|
|
|
12
12
|
const smallValue = 1e-2;
|
|
13
13
|
|
|
@@ -8,7 +8,7 @@ export interface SpinSystem {
|
|
|
8
8
|
/**
|
|
9
9
|
* Matrix of coupling values between spins.
|
|
10
10
|
*/
|
|
11
|
-
couplingConstants: Matrix;
|
|
11
|
+
couplingConstants: Matrix | number[][];
|
|
12
12
|
/**
|
|
13
13
|
* Array of chemical shifts of the spin system
|
|
14
14
|
*/
|
|
@@ -20,5 +20,5 @@ export interface SpinSystem {
|
|
|
20
20
|
/**
|
|
21
21
|
* Binary matrix based on the coupling constants.
|
|
22
22
|
*/
|
|
23
|
-
connectivity?: Matrix;
|
|
23
|
+
connectivity?: Matrix | number[][];
|
|
24
24
|
}
|
|
@@ -1,25 +1,29 @@
|
|
|
1
1
|
import Matrix from 'ml-matrix';
|
|
2
|
-
import { SpinSystem } from '../spinSystem';
|
|
3
2
|
import simpleClustering from 'ml-simple-clustering';
|
|
4
3
|
|
|
4
|
+
import { SpinSystem } from '../spinSystem';
|
|
5
|
+
|
|
5
6
|
export function ensureSpinSystemProps(spinSystem: SpinSystem) {
|
|
6
|
-
const { couplingConstants } = spinSystem;
|
|
7
|
+
const { couplingConstants, connectivity } = spinSystem;
|
|
8
|
+
|
|
9
|
+
const nCouplingConstants = Matrix.checkMatrix(couplingConstants);
|
|
10
|
+
const nConnectivity = connectivity
|
|
11
|
+
? Matrix.checkMatrix(connectivity)
|
|
12
|
+
: connectivityMatrixFromCouplingMatrix(nCouplingConstants);
|
|
7
13
|
|
|
8
14
|
const {
|
|
9
|
-
|
|
10
|
-
|
|
11
|
-
|
|
15
|
+
levels = new Array(nConnectivity.rows).fill(2),
|
|
16
|
+
clusters = simpleClustering(nConnectivity.to2DArray(), {
|
|
17
|
+
out: 'indexes',
|
|
18
|
+
}),
|
|
12
19
|
} = spinSystem;
|
|
13
20
|
|
|
14
21
|
return {
|
|
15
|
-
levels,
|
|
16
|
-
clusters:
|
|
17
|
-
clusters ||
|
|
18
|
-
simpleClustering(connectivity.to2DArray(), {
|
|
19
|
-
out: 'indexes',
|
|
20
|
-
}),
|
|
21
|
-
connectivity,
|
|
22
22
|
...spinSystem,
|
|
23
|
+
levels,
|
|
24
|
+
clusters,
|
|
25
|
+
connectivity: nConnectivity,
|
|
26
|
+
couplingConstants: nCouplingConstants,
|
|
23
27
|
};
|
|
24
28
|
}
|
|
25
29
|
|
|
@@ -21,6 +21,7 @@ export function resurrect(acsString: string) {
|
|
|
21
21
|
ranges: [],
|
|
22
22
|
acsString,
|
|
23
23
|
normalized: acsString
|
|
24
|
+
.replace(/\.\s*$/, '')
|
|
24
25
|
.replace(/[\r\n\t]/g, ' ')
|
|
25
26
|
.replace(/[;:]/g, ',')
|
|
26
27
|
.replace(/\}/g, ')')
|
|
@@ -83,6 +84,7 @@ function createParts(data: DataResurrect) {
|
|
|
83
84
|
.map((part) => part.replace(/^\s*(.*?)\s*$/, '$1'))
|
|
84
85
|
.filter((part) => part)
|
|
85
86
|
.map((part) => `${part})`)
|
|
87
|
+
.map((part) => part.replace(/\(([^()]+)\)(?!$)/g, '[$1]'))
|
|
86
88
|
.map((part) => part.split(/[,;](?![^()]*\))/))
|
|
87
89
|
.flat()
|
|
88
90
|
.map((part) => part.replace(/^\s*(.*?)\s*$/, '$1'))
|
|
@@ -23,16 +23,15 @@ export function resurrectRange(part: string, options: any = {}) {
|
|
|
23
23
|
const insideParts = split.inside.split(/ *, */);
|
|
24
24
|
let signal: NMRSignal1D = { delta: NaN, js: [] };
|
|
25
25
|
let range: NMRRange = { from, to, signals: [signal] };
|
|
26
|
-
|
|
27
26
|
const integrationParts = insideParts.filter((part: any) =>
|
|
28
|
-
part.match(/^[0-9]
|
|
27
|
+
part.match(/^[0-9]+\s*H$/),
|
|
29
28
|
);
|
|
30
29
|
if (integrationParts.length === 1) {
|
|
31
30
|
range.integration = Number(integrationParts[0].replace('H', ''));
|
|
32
31
|
}
|
|
33
32
|
|
|
34
33
|
const multiplicityParts = insideParts.filter((part: any) =>
|
|
35
|
-
part.match(/^([br ]*)[a-zA-Z]
|
|
34
|
+
part.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/),
|
|
36
35
|
);
|
|
37
36
|
if (multiplicityParts.length === 1) {
|
|
38
37
|
const multiplicity = multiplicityParts[0];
|
|
@@ -55,8 +54,9 @@ export function resurrectRange(part: string, options: any = {}) {
|
|
|
55
54
|
|
|
56
55
|
const jCouplings = insideParts
|
|
57
56
|
.filter((part: any) => part.match(/(Hz|J|^[0-9.]+$)/))
|
|
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++) {
|