nmr-processing 11.1.0 → 11.1.1
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.
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@@ -9,14 +9,14 @@ export interface RangesToACSOptions {
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format?: string;
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/**
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* default value depends of nucleus
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-
* @default
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* @default '0.00'
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*/
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-
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+
deltaFormat?: string;
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/**
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* Number of decimals to round the scalar coupling value
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-
* @default
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* @default '0.0'
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*/
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-
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+
couplingFormat?: string;
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/**
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* default value depends of nucleus
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* @default 400|100
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@@ -5,26 +5,26 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.rangesToACS = void 0;
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const is_any_array_1 = require("is-any-array");
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+
const numeral_1 = __importDefault(require("numeral"));
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const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
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const signalMultiplicityPattern_1 = require("../signal/signalMultiplicityPattern");
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-
const numeral_1 = __importDefault(require("numeral"));
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const globalOptions = {
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h: {
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nucleus: '1H',
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-
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-
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deltaFormat: '0.00',
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couplingFormat: '0.0',
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observedFrequency: 400,
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},
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c: {
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nucleus: '13C',
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-
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-
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deltaFormat: '0.0',
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couplingFormat: '0.0',
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observedFrequency: 100,
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},
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f: {
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nucleus: '19F',
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-
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-
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+
deltaFormat: '0.00',
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couplingFormat: '0.0',
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observedFrequency: 400,
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},
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};
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@@ -104,14 +104,14 @@ function pushDelta(range, acsRanges, options) {
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}
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const to = (0, numeral_1.default)(Math.max(...fromTo));
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const from = (0, numeral_1.default)(Math.min(...fromTo));
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-
strings += `${from.format(options.
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strings += `${from.format(options.deltaFormat)}-${to.format(options.deltaFormat)}`;
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strings += ` (${getIntegral(range, options)}`;
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if (signals.some((signal) => signal.multiplicity || (signal.js && signal.js.length > 0))) {
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for (const signal of signals) {
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parenthesis = [];
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if (signal.delta !== undefined) {
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strings = appendSeparator(strings);
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-
strings += (0, numeral_1.default)(signal.delta).format(options.
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+
strings += (0, numeral_1.default)(signal.delta).format(options.deltaFormat);
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}
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const range = {
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from: Number.MIN_SAFE_INTEGER,
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@@ -127,7 +127,7 @@ function pushDelta(range, acsRanges, options) {
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else {
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parenthesis = [];
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if (signals[0].delta !== undefined) {
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-
strings += (0, numeral_1.default)(signals[0].delta).format(options.
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strings += (0, numeral_1.default)(signals[0].delta).format(options.deltaFormat);
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switchFormat(range, signals[0], parenthesis, options);
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if (parenthesis.length > 0)
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strings += ` (${parenthesis.join(', ')})`;
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@@ -135,7 +135,7 @@ function pushDelta(range, acsRanges, options) {
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else {
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const to = (0, numeral_1.default)(Math.max(...fromTo));
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const from = (0, numeral_1.default)(Math.min(...fromTo));
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strings += `${from.format(options.
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strings += `${from.format(options.deltaFormat)}-${to.format(options.deltaFormat)}`;
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switchFormat(range, signals[0], parenthesis, options);
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if (parenthesis.length > 0)
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strings += ` (${parenthesis})`;
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@@ -145,7 +145,7 @@ function pushDelta(range, acsRanges, options) {
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else {
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const to = (0, numeral_1.default)(Math.max(...fromTo));
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const from = (0, numeral_1.default)(Math.min(...fromTo));
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-
strings += `${from.format(options.
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strings += `${from.format(options.deltaFormat)}-${to.format(options.deltaFormat)}`;
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const signal = {};
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switchFormat(range, signal, parenthesis, options);
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if (parenthesis.length > 0)
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@@ -228,7 +228,7 @@ function pushCoupling(signal, parenthesis, options) {
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const values = [];
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for (const j of signal.js) {
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if (j.coupling !== undefined) {
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values.push((0, numeral_1.default)(j.coupling).format(options.
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values.push((0, numeral_1.default)(j.coupling).format(options.couplingFormat));
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}
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}
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if (values.length > 0) {
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;;;;AAAA,+CAA0C;
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1
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+
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AI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,MAAM,EAAE,GAAG,IAAA,iBAAO,EAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;QACxC,MAAM,IAAI,GAAG,IAAA,iBAAO,EAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;QAC1C,OAAO,IAAI,GAAG,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,WAAW,CAAC,IAAI,EAAE,CAAC,MAAM,CACzD,OAAO,CAAC,WAAW,CACpB,EAAE,CAAC;QACJ,MAAM,MAAM,GAAQ,EAAE,CAAC;QACvB,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;QAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;KACvE;IACD,SAAS,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;AAC1B,CAAC;AAED,SAAS,WAAW,CAAC,KAAe,EAAE,OAA8B;IAClE,IAAI,WAAW,GAAG,EAAE,CAAC;IACrB,IAAI,KAAK,CAAC,WAAW,EAAE;QACrB,WAAW,GAAG,MAAM,CAAC,KAAK,CAAC,WAAW,CAAC,CAAC;KACzC;SAAM,IAAI,KAAK,CAAC,WAAW,EAAE;QAC5B,MAAM,EAAE,OAAO,EAAE,GAAG,OAAO,CAAC;QAC5B,WAAW;YACT,IAAA,iBAAO,EAAC,KAAK,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC,GAAG,CAAC,GAAG,OAAO,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;KACxE;IACD,OAAO,WAAW,CAAC;AACrB,CAAC;AAED,SAAS,YAAY,CAAC,KAAe,EAAE,WAAqB,EAAE,OAAY;IACxE,MAAM,WAAW,GAAG,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC;IAChD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;QAAE,WAAW,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC;AAC5D,CAAC;AAED,SAAS,0BAA0B,CACjC,MAAmB,EACnB,WAAqB;IAErB,IAAI,YAAY,GAAG,MAAM,CAAC,YAAY,CAAC;IACvC,IAAI,CAAC,YAAY,EAAE;QACjB,MAAM,eAAe,GAAG,IAAA,yCAAmB,EAAC,MAAM,EAAE;YAClD,SAAS,EAAE,IAAI;YACf,SAAS,EAAE,IAAI;YACf,YAAY,EAAE,IAAI;SACnB,CAAC,CAAC;QACH,YAAY,GAAG,IAAA,qDAAyB,EAAC,eAAe,CAAC,CAAC;KAC3D;IACD,IAAI,YAAY,CAAC,MAAM,GAAG,CAAC;QAAE,WAAW,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;AAC9D,CAAC;AAED,SAAS,YAAY,CACnB,KAAe,EACf,MAAmB,EACnB,WAAqB,EACrB,OAAY;IAEZ,KAAK,MAAM,IAAI,IAAI,OAAO,CAAC,MAAM,EAAE;QACjC,QAAQ,IAAI,CAAC,WAAW,EAAE,EAAE;YAC1B,KAAK,GAAG;gBACN,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBAC1C,MAAM;YACR,KAAK,GAAG;gBACN,0BAA0B,CAAC,MAAM,EAAE,WAAW,CAAC,CAAC;gBAChD,MAAM;YACR,KAAK,GAAG;gBACN,cAAc,CAAC,MAAM,EAAE,WAAW,CAAC,CAAC;gBACpC,MAAM;YACR,KAAK,GAAG;gBACN,YAAY,CAAC,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBAC3C,MAAM;YACR;gBACE,MAAM,IAAI,KAAK,CAAC,yBAAyB,IAAI,EAAE,CAAC,CAAC;SACpD;KACF;AACH,CAAC;AAED,SAAS,QAAQ,CAAC,EAAU;IAC1B,OAAO,EAAE,CAAC,OAAO,CAAC,iBAAiB,EAAE,mBAAmB,CAAC,CAAC;AAC5D,CAAC;AAED,SAAS,aAAa,CAAC,OAAe;IACpC,OAAO,OAAO,CAAC,OAAO,CAAC,iBAAiB,EAAE,mBAAmB,CAAC,CAAC;AACjE,CAAC;AAED,SAAS,eAAe,CAAC,OAAe;IACtC,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,OAAO,CAAC,EAAE;QACrE,OAAO,IAAI,IAAI,CAAC;KACjB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,gBAAgB,CAAC,UAAkB;IAC1C,UAAU,GAAG,UAAU,CAAC,OAAO,CAAC,iBAAiB,EAAE,mBAAmB,CAAC,CAAC;IACxE,UAAU,GAAG,UAAU,CAAC,OAAO,CAAC,gBAAgB,EAAE,aAAa,CAAC,CAAC;IACjE,OAAO,UAAU,CAAC;AACpB,CAAC;AAED,SAAS,YAAY,CACnB,MAAmB,EACnB,WAAqB,EACrB,OAAY;IAEZ,IAAI,IAAA,yBAAU,EAAC,MAAM,CAAC,EAAE,CAAC,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,EAAE;QACjD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACtB,OAAO,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC;QACjC,CAAC,CAAC,CAAC;QAEH,MAAM,MAAM,GAAG,EAAE,CAAC;QAClB,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,EAAE,EAAE;YACzB,IAAI,CAAC,CAAC,QAAQ,KAAK,SAAS,EAAE;gBAC5B,MAAM,CAAC,IAAI,CAAC,IAAA,iBAAO,EAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC,CAAC;aACjE;SACF;QACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE;YACrB,WAAW,CAAC,IAAI,CAAC,cAAc,MAAM,CAAC,IAAI,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAED,SAAS,cAAc,CAAC,MAAmB,EAAE,WAAqB;IAChE,IAAI,MAAM,CAAC,UAAU,EAAE;QACrB,WAAW,CAAC,IAAI,CAAC,gBAAgB,CAAC,MAAM,CAAC,UAAU,CAAC,CAAC,CAAC;KACvD;AACH,CAAC;AAED,SAAS,WAAW,CAAC,IAAI,GAAG,EAAE,EAAE,MAAM,GAAG,IAAI;IAC3C,IAAI,GAAG,IAAI,CAAC,WAAW,EAAE,CAAC;IAC1B,IAAI,MAAM,IAAI,CAAC,IAAI,KAAK,UAAU,IAAI,IAAI,KAAK,SAAS,CAAC;QAAE,OAAO,IAAI,CAAC;IACvE,OAAO,KAAK,CAAC;AACf,CAAC"}
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@@ -1,24 +1,24 @@
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|
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1
1
|
import { isAnyArray } from 'is-any-array';
|
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2
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+
import numeral from 'numeral';
|
|
2
3
|
import { signalJoinCouplings } from '../signal/signalJoinCouplings';
|
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3
4
|
import { signalMultiplicityPattern } from '../signal/signalMultiplicityPattern';
|
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4
|
-
import numeral from 'numeral';
|
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5
5
|
const globalOptions = {
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6
6
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h: {
|
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7
7
|
nucleus: '1H',
|
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8
|
-
|
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9
|
-
|
|
8
|
+
deltaFormat: '0.00',
|
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9
|
+
couplingFormat: '0.0',
|
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10
10
|
observedFrequency: 400,
|
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11
11
|
},
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12
12
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c: {
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13
13
|
nucleus: '13C',
|
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14
|
-
|
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15
|
-
|
|
14
|
+
deltaFormat: '0.0',
|
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15
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+
couplingFormat: '0.0',
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16
16
|
observedFrequency: 100,
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17
17
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},
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18
18
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f: {
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19
19
|
nucleus: '19F',
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20
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-
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21
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-
|
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20
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+
deltaFormat: '0.00',
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21
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+
couplingFormat: '0.0',
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22
22
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observedFrequency: 400,
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23
23
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},
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24
24
|
};
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@@ -97,14 +97,14 @@ function pushDelta(range, acsRanges, options) {
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97
97
|
}
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|
98
98
|
const to = numeral(Math.max(...fromTo));
|
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99
99
|
const from = numeral(Math.min(...fromTo));
|
|
100
|
-
strings += `${from.format(options.
|
|
100
|
+
strings += `${from.format(options.deltaFormat)}-${to.format(options.deltaFormat)}`;
|
|
101
101
|
strings += ` (${getIntegral(range, options)}`;
|
|
102
102
|
if (signals.some((signal) => signal.multiplicity || (signal.js && signal.js.length > 0))) {
|
|
103
103
|
for (const signal of signals) {
|
|
104
104
|
parenthesis = [];
|
|
105
105
|
if (signal.delta !== undefined) {
|
|
106
106
|
strings = appendSeparator(strings);
|
|
107
|
-
strings += numeral(signal.delta).format(options.
|
|
107
|
+
strings += numeral(signal.delta).format(options.deltaFormat);
|
|
108
108
|
}
|
|
109
109
|
const range = {
|
|
110
110
|
from: Number.MIN_SAFE_INTEGER,
|
|
@@ -120,7 +120,7 @@ function pushDelta(range, acsRanges, options) {
|
|
|
120
120
|
else {
|
|
121
121
|
parenthesis = [];
|
|
122
122
|
if (signals[0].delta !== undefined) {
|
|
123
|
-
strings += numeral(signals[0].delta).format(options.
|
|
123
|
+
strings += numeral(signals[0].delta).format(options.deltaFormat);
|
|
124
124
|
switchFormat(range, signals[0], parenthesis, options);
|
|
125
125
|
if (parenthesis.length > 0)
|
|
126
126
|
strings += ` (${parenthesis.join(', ')})`;
|
|
@@ -128,7 +128,7 @@ function pushDelta(range, acsRanges, options) {
|
|
|
128
128
|
else {
|
|
129
129
|
const to = numeral(Math.max(...fromTo));
|
|
130
130
|
const from = numeral(Math.min(...fromTo));
|
|
131
|
-
strings += `${from.format(options.
|
|
131
|
+
strings += `${from.format(options.deltaFormat)}-${to.format(options.deltaFormat)}`;
|
|
132
132
|
switchFormat(range, signals[0], parenthesis, options);
|
|
133
133
|
if (parenthesis.length > 0)
|
|
134
134
|
strings += ` (${parenthesis})`;
|
|
@@ -138,7 +138,7 @@ function pushDelta(range, acsRanges, options) {
|
|
|
138
138
|
else {
|
|
139
139
|
const to = numeral(Math.max(...fromTo));
|
|
140
140
|
const from = numeral(Math.min(...fromTo));
|
|
141
|
-
strings += `${from.format(options.
|
|
141
|
+
strings += `${from.format(options.deltaFormat)}-${to.format(options.deltaFormat)}`;
|
|
142
142
|
const signal = {};
|
|
143
143
|
switchFormat(range, signal, parenthesis, options);
|
|
144
144
|
if (parenthesis.length > 0)
|
|
@@ -221,7 +221,7 @@ function pushCoupling(signal, parenthesis, options) {
|
|
|
221
221
|
const values = [];
|
|
222
222
|
for (const j of signal.js) {
|
|
223
223
|
if (j.coupling !== undefined) {
|
|
224
|
-
values.push(numeral(j.coupling).format(options.
|
|
224
|
+
values.push(numeral(j.coupling).format(options.couplingFormat));
|
|
225
225
|
}
|
|
226
226
|
}
|
|
227
227
|
if (values.length > 0) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;
|
|
1
|
+
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAC1C,OAAO,OAAO,MAAM,SAAS,CAAC;AAE9B,OAAO,EAAE,mBAAmB,EAAE,MAAM,+BAA+B,CAAC;AACpE,OAAO,EAAE,yBAAyB,EAAE,MAAM,qCAAqC,CAAC;AAIhF,MAAM,aAAa,GAQf;IACF,CAAC,EAAE;QACD,OAAO,EAAE,IAAI;QACb,WAAW,EAAE,MAAM;QACnB,cAAc,EAAE,KAAK;QACrB,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,WAAW,EAAE,KAAK;QAClB,cAAc,EAAE,KAAK;QACrB,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,WAAW,EAAE,MAAM;QACnB,cAAc,EAAE,KAAK;QACrB,iBAAiB,EAAE,GAAG;KACvB;CACF,CAAC;AAmCF,MAAM,UAAU,WAAW,CACzB,MAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,CAAC,OAAO,CAAC,OAAO;QAAE,OAAO,CAAC,OAAO,GAAG,IAAI,CAAC;IAC7C,MAAM,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC,CAAC;IACpE,MAAM,cAAc,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC;IAC9C,OAAO,GAAG;QACR,GAAG,cAAc;QACjB,SAAS,EAAE,KAAK;QAChB,MAAM,EAAE,MAAM;QACd,GAAG,OAAO;KACX,CAAC;IAEF,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;IAC5C,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;QAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,OAAO,KAAK,GAAG,KAAK,CAAC;QACvB,CAAC,CAAC,CAAC;KACJ;IAED,IAAI,SAAS,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAC3C,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;QAAE,SAAS,IAAI,GAAG,CAAC;IAE3C,OAAO,SAAS,CAAC;AACnB,CAAC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,IAAI,GAAG,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC;IACtC,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;QAAE,GAAG,GAAG,IAAI,CAAC;IACjC,MAAM,SAAS,GAAa,EAAE,CAAC;IAC/B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,WAAW,CAAC,KAAK,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC;YAAE,SAAS;QACtD,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,OAAO,CAAC,CAAC;KACtC;IACD,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE;QACxB,OAAO,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACnC;SAAM;QACL,OAAO,EAAE,CAAC;KACX;AACH,CAAC;AAED,SAAS,kBAAkB,CAAC,OAAY;IACtC,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,IAAI,OAAO,GAAG,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC;IACtD,IAAI,OAAO,CAAC,OAAO,EAAE;QACnB,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC;KAC7C;IACD,IAAI,OAAO,CAAC,iBAAiB,EAAE;QAC7B,WAAW,CAAC,IAAI,CACd,GAAG,OAAO,CAAC,OAAO,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,MAAM,CAAC,GAAG,CAAC,MAAM,CAC5D,CAAC;KACH;IACD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE;QAC1B,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC;KAC/C;SAAM;QACL,OAAO,IAAI,MAAM,CAAC;KACnB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,SAAS,CAAC,KAAe,EAAE,SAAmB,EAAE,OAAY;IACnE,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,WAAW,GAAQ,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,CAAC,EAAE,CAAC,CAAC;IAEtC,IAAI,KAAK,CAAC,OAAO,EAAE;QACjB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAClC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC,CACtD,CAAC;KACH;IAED,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;QAC7C,MAAM,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC;QAC9B,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACtB,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;gBAC9B,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;oBACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;gBAC3B,CAAC,CAAC,CAAC;aACJ;YACD,MAAM,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;YACxC,MAAM,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;YAC1C,OAAO,IAAI,GAAG,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,WAAW,CAAC,IAAI,EAAE,CAAC,MAAM,CACzD,OAAO,CAAC,WAAW,CACpB,EAAE,CAAC;YACJ,OAAO,IAAI,KAAK,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,EAAE,CAAC;YAE9C,IACE,OAAO,CAAC,IAAI,CACV,CAAC,MAAM,EAAE,EAAE,CACT,MAAM,CAAC,YAAY,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,CAAC,CAC7D,EACD;gBACA,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;oBAC5B,WAAW,GAAG,EAAE,CAAC;oBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;wBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;wBACnC,OAAO,IAAI,OAAO,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;qBAC9D;oBACD,MAAM,KAAK,GAAa;wBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;wBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;qBAC5B,CAAC;oBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;oBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;wBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;iBACvE;aACF;YACD,OAAO,IAAI,GAAG,CAAC;SAChB;aAAM;YACL,WAAW,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,SAAS,EAAE;gBAClC,OAAO,IAAI,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;gBACjE,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;iBAAM;gBACL,MAAM,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;gBACxC,MAAM,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;gBAC1C,OAAO,IAAI,GAAG,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,WAAW,CAAC,IAAI,EAAE,CAAC,MAAM,CACzD,OAAO,CAAC,WAAW,CACpB,EAAE,CAAC;gBACJ,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,MAAM,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;QACxC,MAAM,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;QAC1C,OAAO,IAAI,GAAG,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,WAAW,CAAC,IAAI,EAAE,CAAC,MAAM,CACzD,OAAO,CAAC,WAAW,CACpB,EAAE,CAAC;QACJ,MAAM,MAAM,GAAQ,EAAE,CAAC;QACvB,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;QAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;KACvE;IACD,SAAS,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;AAC1B,CAAC;AAED,SAAS,WAAW,CAAC,KAAe,EAAE,OAA8B;IAClE,IAAI,WAAW,GAAG,EAAE,CAAC;IACrB,IAAI,KAAK,CAAC,WAAW,EAAE;QACrB,WAAW,GAAG,MAAM,CAAC,KAAK,CAAC,WAAW,CAAC,CAAC;KACzC;SAAM,IAAI,KAAK,CAAC,WAAW,EAAE;QAC5B,MAAM,EAAE,OAAO,EAAE,GAAG,OAAO,CAAC;QAC5B,WAAW;YACT,OAAO,CAAC,KAAK,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC,GAAG,CAAC,GAAG,OAAO,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;KACxE;IACD,OAAO,WAAW,CAAC;AACrB,CAAC;AAED,SAAS,YAAY,CAAC,KAAe,EAAE,WAAqB,EAAE,OAAY;IACxE,MAAM,WAAW,GAAG,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC;IAChD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;QAAE,WAAW,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC;AAC5D,CAAC;AAED,SAAS,0BAA0B,CACjC,MAAmB,EACnB,WAAqB;IAErB,IAAI,YAAY,GAAG,MAAM,CAAC,YAAY,CAAC;IACvC,IAAI,CAAC,YAAY,EAAE;QACjB,MAAM,eAAe,GAAG,mBAAmB,CAAC,MAAM,EAAE;YAClD,SAAS,EAAE,IAAI;YACf,SAAS,EAAE,IAAI;YACf,YAAY,EAAE,IAAI;SACnB,CAAC,CAAC;QACH,YAAY,GAAG,yBAAyB,CAAC,eAAe,CAAC,CAAC;KAC3D;IACD,IAAI,YAAY,CAAC,MAAM,GAAG,CAAC;QAAE,WAAW,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;AAC9D,CAAC;AAED,SAAS,YAAY,CACnB,KAAe,EACf,MAAmB,EACnB,WAAqB,EACrB,OAAY;IAEZ,KAAK,MAAM,IAAI,IAAI,OAAO,CAAC,MAAM,EAAE;QACjC,QAAQ,IAAI,CAAC,WAAW,EAAE,EAAE;YAC1B,KAAK,GAAG;gBACN,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBAC1C,MAAM;YACR,KAAK,GAAG;gBACN,0BAA0B,CAAC,MAAM,EAAE,WAAW,CAAC,CAAC;gBAChD,MAAM;YACR,KAAK,GAAG;gBACN,cAAc,CAAC,MAAM,EAAE,WAAW,CAAC,CAAC;gBACpC,MAAM;YACR,KAAK,GAAG;gBACN,YAAY,CAAC,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBAC3C,MAAM;YACR;gBACE,MAAM,IAAI,KAAK,CAAC,yBAAyB,IAAI,EAAE,CAAC,CAAC;SACpD;KACF;AACH,CAAC;AAED,SAAS,QAAQ,CAAC,EAAU;IAC1B,OAAO,EAAE,CAAC,OAAO,CAAC,iBAAiB,EAAE,mBAAmB,CAAC,CAAC;AAC5D,CAAC;AAED,SAAS,aAAa,CAAC,OAAe;IACpC,OAAO,OAAO,CAAC,OAAO,CAAC,iBAAiB,EAAE,mBAAmB,CAAC,CAAC;AACjE,CAAC;AAED,SAAS,eAAe,CAAC,OAAe;IACtC,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,OAAO,CAAC,EAAE;QACrE,OAAO,IAAI,IAAI,CAAC;KACjB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,gBAAgB,CAAC,UAAkB;IAC1C,UAAU,GAAG,UAAU,CAAC,OAAO,CAAC,iBAAiB,EAAE,mBAAmB,CAAC,CAAC;IACxE,UAAU,GAAG,UAAU,CAAC,OAAO,CAAC,gBAAgB,EAAE,aAAa,CAAC,CAAC;IACjE,OAAO,UAAU,CAAC;AACpB,CAAC;AAED,SAAS,YAAY,CACnB,MAAmB,EACnB,WAAqB,EACrB,OAAY;IAEZ,IAAI,UAAU,CAAC,MAAM,CAAC,EAAE,CAAC,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,EAAE;QACjD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACtB,OAAO,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC;QACjC,CAAC,CAAC,CAAC;QAEH,MAAM,MAAM,GAAG,EAAE,CAAC;QAClB,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,EAAE,EAAE;YACzB,IAAI,CAAC,CAAC,QAAQ,KAAK,SAAS,EAAE;gBAC5B,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC,CAAC;aACjE;SACF;QACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE;YACrB,WAAW,CAAC,IAAI,CAAC,cAAc,MAAM,CAAC,IAAI,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAED,SAAS,cAAc,CAAC,MAAmB,EAAE,WAAqB;IAChE,IAAI,MAAM,CAAC,UAAU,EAAE;QACrB,WAAW,CAAC,IAAI,CAAC,gBAAgB,CAAC,MAAM,CAAC,UAAU,CAAC,CAAC,CAAC;KACvD;AACH,CAAC;AAED,SAAS,WAAW,CAAC,IAAI,GAAG,EAAE,EAAE,MAAM,GAAG,IAAI;IAC3C,IAAI,GAAG,IAAI,CAAC,WAAW,EAAE,CAAC;IAC1B,IAAI,MAAM,IAAI,CAAC,IAAI,KAAK,UAAU,IAAI,IAAI,KAAK,SAAS,CAAC;QAAE,OAAO,IAAI,CAAC;IACvE,OAAO,KAAK,CAAC;AACf,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,37 +1,36 @@
|
|
|
1
1
|
import { isAnyArray } from 'is-any-array';
|
|
2
|
+
import numeral from 'numeral';
|
|
2
3
|
|
|
3
4
|
import { signalJoinCouplings } from '../signal/signalJoinCouplings';
|
|
4
5
|
import { signalMultiplicityPattern } from '../signal/signalMultiplicityPattern';
|
|
5
6
|
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
6
7
|
import type { NMRRange } from '../xy/NMRRange';
|
|
7
8
|
|
|
8
|
-
import numeral from 'numeral';
|
|
9
|
-
|
|
10
9
|
const globalOptions: Record<
|
|
11
10
|
string,
|
|
12
11
|
{
|
|
13
12
|
nucleus: string;
|
|
14
|
-
|
|
15
|
-
|
|
13
|
+
deltaFormat: string;
|
|
14
|
+
couplingFormat: string;
|
|
16
15
|
observedFrequency: number;
|
|
17
16
|
}
|
|
18
17
|
> = {
|
|
19
18
|
h: {
|
|
20
19
|
nucleus: '1H',
|
|
21
|
-
|
|
22
|
-
|
|
20
|
+
deltaFormat: '0.00',
|
|
21
|
+
couplingFormat: '0.0',
|
|
23
22
|
observedFrequency: 400,
|
|
24
23
|
},
|
|
25
24
|
c: {
|
|
26
25
|
nucleus: '13C',
|
|
27
|
-
|
|
28
|
-
|
|
26
|
+
deltaFormat: '0.0',
|
|
27
|
+
couplingFormat: '0.0',
|
|
29
28
|
observedFrequency: 100,
|
|
30
29
|
},
|
|
31
30
|
f: {
|
|
32
31
|
nucleus: '19F',
|
|
33
|
-
|
|
34
|
-
|
|
32
|
+
deltaFormat: '0.00',
|
|
33
|
+
couplingFormat: '0.0',
|
|
35
34
|
observedFrequency: 400,
|
|
36
35
|
},
|
|
37
36
|
};
|
|
@@ -46,14 +45,14 @@ export interface RangesToACSOptions {
|
|
|
46
45
|
format?: string;
|
|
47
46
|
/**
|
|
48
47
|
* default value depends of nucleus
|
|
49
|
-
* @default
|
|
48
|
+
* @default '0.00'
|
|
50
49
|
*/
|
|
51
|
-
|
|
50
|
+
deltaFormat?: string;
|
|
52
51
|
/**
|
|
53
52
|
* Number of decimals to round the scalar coupling value
|
|
54
|
-
* @default
|
|
53
|
+
* @default '0.0'
|
|
55
54
|
*/
|
|
56
|
-
|
|
55
|
+
couplingFormat?: string;
|
|
57
56
|
/**
|
|
58
57
|
* default value depends of nucleus
|
|
59
58
|
* @default 400|100
|
|
@@ -153,8 +152,8 @@ function pushDelta(range: NMRRange, acsRanges: string[], options: any) {
|
|
|
153
152
|
}
|
|
154
153
|
const to = numeral(Math.max(...fromTo));
|
|
155
154
|
const from = numeral(Math.min(...fromTo));
|
|
156
|
-
strings += `${from.format(options.
|
|
157
|
-
options.
|
|
155
|
+
strings += `${from.format(options.deltaFormat)}-${to.format(
|
|
156
|
+
options.deltaFormat,
|
|
158
157
|
)}`;
|
|
159
158
|
strings += ` (${getIntegral(range, options)}`;
|
|
160
159
|
|
|
@@ -168,7 +167,7 @@ function pushDelta(range: NMRRange, acsRanges: string[], options: any) {
|
|
|
168
167
|
parenthesis = [];
|
|
169
168
|
if (signal.delta !== undefined) {
|
|
170
169
|
strings = appendSeparator(strings);
|
|
171
|
-
strings += numeral(signal.delta).format(options.
|
|
170
|
+
strings += numeral(signal.delta).format(options.deltaFormat);
|
|
172
171
|
}
|
|
173
172
|
const range: NMRRange = {
|
|
174
173
|
from: Number.MIN_SAFE_INTEGER,
|
|
@@ -182,14 +181,14 @@ function pushDelta(range: NMRRange, acsRanges: string[], options: any) {
|
|
|
182
181
|
} else {
|
|
183
182
|
parenthesis = [];
|
|
184
183
|
if (signals[0].delta !== undefined) {
|
|
185
|
-
strings += numeral(signals[0].delta).format(options.
|
|
184
|
+
strings += numeral(signals[0].delta).format(options.deltaFormat);
|
|
186
185
|
switchFormat(range, signals[0], parenthesis, options);
|
|
187
186
|
if (parenthesis.length > 0) strings += ` (${parenthesis.join(', ')})`;
|
|
188
187
|
} else {
|
|
189
188
|
const to = numeral(Math.max(...fromTo));
|
|
190
189
|
const from = numeral(Math.min(...fromTo));
|
|
191
|
-
strings += `${from.format(options.
|
|
192
|
-
options.
|
|
190
|
+
strings += `${from.format(options.deltaFormat)}-${to.format(
|
|
191
|
+
options.deltaFormat,
|
|
193
192
|
)}`;
|
|
194
193
|
switchFormat(range, signals[0], parenthesis, options);
|
|
195
194
|
if (parenthesis.length > 0) strings += ` (${parenthesis})`;
|
|
@@ -198,8 +197,8 @@ function pushDelta(range: NMRRange, acsRanges: string[], options: any) {
|
|
|
198
197
|
} else {
|
|
199
198
|
const to = numeral(Math.max(...fromTo));
|
|
200
199
|
const from = numeral(Math.min(...fromTo));
|
|
201
|
-
strings += `${from.format(options.
|
|
202
|
-
options.
|
|
200
|
+
strings += `${from.format(options.deltaFormat)}-${to.format(
|
|
201
|
+
options.deltaFormat,
|
|
203
202
|
)}`;
|
|
204
203
|
const signal: any = {};
|
|
205
204
|
switchFormat(range, signal, parenthesis, options);
|
|
@@ -301,7 +300,7 @@ function pushCoupling(
|
|
|
301
300
|
const values = [];
|
|
302
301
|
for (const j of signal.js) {
|
|
303
302
|
if (j.coupling !== undefined) {
|
|
304
|
-
values.push(numeral(j.coupling).format(options.
|
|
303
|
+
values.push(numeral(j.coupling).format(options.couplingFormat));
|
|
305
304
|
}
|
|
306
305
|
}
|
|
307
306
|
if (values.length > 0) {
|