jcampconverter 8.4.0 → 9.0.1
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.
package/lib/postProcessingNMR.js
CHANGED
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@@ -1,6 +1,6 @@
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1
1
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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3
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-
const
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3
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+
const gyromagnetic_ratio_1 = require("gyromagnetic-ratio");
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function postProcessingNMR(entriesFlat) {
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// specific NMR functions
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for (let entry of entriesFlat) {
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@@ -78,8 +78,8 @@ function postProcessingNMR(entriesFlat) {
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if (pageSymbolIndex !== 0) {
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throw Error('Not sure about this ntuples format');
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}
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-
let ratio0 =
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-
let ratio1 =
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81
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let ratio0 = gyromagnetic_ratio_1.gyromagneticRatio[entry.ntuples.nucleus[0]];
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82
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let ratio1 = gyromagnetic_ratio_1.gyromagneticRatio[entry.ntuples.nucleus[1]];
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if (!ratio0 || !ratio1) {
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throw Error('Problem with determination of gyromagnetic ratio');
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}
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@@ -1 +1 @@
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1
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-
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1
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@@ -1 +1 @@
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1
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{"version":3,"file":"postProcessingNMR.js","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":"AAAA,OAAO,EAAE,iBAAiB,EAAE,MAAM,
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{"version":3,"file":"postProcessingNMR.js","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":"AAAA,OAAO,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAEvD,MAAM,CAAC,OAAO,UAAU,iBAAiB,CAAC,WAAW;IACnD,yBAAyB;IAEzB,KAAK,IAAI,KAAK,IAAI,WAAW,EAAE;QAC7B,IAAI,gBAAgB,GAAG,CAAC,CAAC;QACzB,IAAI,cAAc,GAAG,CAAC,CAAC;QACvB,KAAK,IAAI,QAAQ,IAAI,KAAK,CAAC,OAAO,EAAE;YAClC,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE;gBACzC,IAAI,CAAC,gBAAgB,IAAI,QAAQ,CAAC,gBAAgB,EAAE;oBAClD,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;iBAC9C;gBACD,IAAI,CAAC,cAAc,IAAI,QAAQ,CAAC,cAAc,EAAE;oBAC9C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;iBAC1C;aACF;iBAAM;gBACL,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;gBAC7C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;aAC1C;YAED,IAAI,gBAAgB,EAAE;gBACpB,IAAI,QAAQ,CAAC,MAAM,IAAI,QAAQ,CAAC,MAAM,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,IAAI,CAAC,EAAE;oBACnE,QAAQ,CAAC,MAAM,GAAG,KAAK,CAAC;oBACxB,QAAQ,CAAC,OAAO,GAAG,QAAQ,CAAC,OAAO,GAAG,gBAAgB,CAAC;oBACvD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,QAAQ,CAAC,KAAK,GAAG,QAAQ,CAAC,KAAK,GAAG,gBAAgB,CAAC;oBACnD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;wBAC/C,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,gBAAgB,CAAC;qBACxC;iBACF;aACF;YACD,IAAI,cAAc,EAAE;gBAClB,IAAI,KAAK,GAAG,QAAQ,CAAC,MAAM,GAAG,cAAc,CAAC;gBAC7C,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,KAAK,CAAC;gBAC1C,QAAQ,CAAC,KAAK,GAAG,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC;gBACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC/C,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;iBAC7B;aACF;YAED,gDAAgD;YAChD,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE;gBAClE,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBACrD,IAAI,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;oBACrC,IAAI,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC;oBACvC,IAAI,MAAM,CAAC,UAAU,CAAC,GAAG,CAAC,IAAI,CAAC,OAAO,EAAE;wBACtC,IAAI,MAAM,KAAK,IAAI,EAAE;4BACnB,kCAAkC;4BAClC,IAAI,KAAK,CAAC,GAAG,CAAC,KAAK,EAAE;gCACnB,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,GAAG,CAAC,KAAK,CAAC;6BAC5C;iCAAM;gCACL,IAAI,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC;gCACjD,IAAI,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,OAAO,CAAC,EAAE;oCAC7C,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;iCAC3D;6BACF;yBACF;wBACD,IAAI,MAAM,KAAK,IAAI;4BAAE,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,GAAG,CAAC,KAAK,CAAC;qBACjE;oBACD,IAAI,MAAM,KAAK,IAAI,EAAE;wBACnB,KAAK,CAAC,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC;qBACxC;iBACF;aACF;YAED,IACE,gBAAgB;gBAChB,KAAK,CAAC,OAAO;gBACb,KAAK,CAAC,OAAO,CAAC,MAAM;gBACpB,KAAK,CAAC,OAAO,CAAC,OAAO,EACrB;gBACA,IAAI,IAAI,GAAG,EAAE,CAAC;gBACd,IAAI,eAAe,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,OAAO,CAAC,QAAQ,CAAC,UAAU,CAAC,CAAC;gBACxE,IAAI,KAAK,CAAC,OAAO,CAAC,KAAK,IAAI,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,eAAe,CAAC,EAAE;oBAC/D,IAAI,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,eAAe,CAAC,CAAC;iBAC7C;gBACD,IAAI,IAAI,KAAK,KAAK,EAAE;oBAClB,IAAI,eAAe,KAAK,CAAC,EAAE;wBACzB,MAAM,KAAK,CAAC,oCAAoC,CAAC,CAAC;qBACnD;oBAED,IAAI,MAAM,GAAG,iBAAiB,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;oBACzD,IAAI,MAAM,GAAG,iBAAiB,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;oBACzD,IAAI,CAAC,MAAM,IAAI,CAAC,MAAM,EAAE;wBACtB,MAAM,KAAK,CAAC,kDAAkD,CAAC,CAAC;qBACjE;oBACD,IAAI,KAAK,GAAG,CAAC,MAAM,GAAG,MAAM,CAAC,GAAG,gBAAgB,CAAC;oBACjD,QAAQ,CAAC,SAAS,IAAI,KAAK,CAAC;iBAC7B;aACF;SACF;KACF;AACH,CAAC"}
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package/package.json
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{
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"name": "jcampconverter",
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"version": "
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"version": "9.0.1",
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"description": "Parse and convert JCAMP data",
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"main": "lib/index.js",
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"module": "lib-esm/index.js",
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},
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"homepage": "https://github.com/cheminfo/jcampconverter#readme",
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"devDependencies": {
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"@types/jest": "^27.
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"@types/jest": "^27.5.0",
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"benchmark": "^2.1.4",
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"cheminfo-build": "^1.1.11",
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"eslint": "^8.
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"eslint": "^8.14.0",
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"eslint-config-cheminfo-typescript": "^10.4.0",
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"esm": "^3.2.25",
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"jest": "^
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"jest": "^28.0.3",
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"jest-matcher-deep-close-to": "^3.0.2",
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"jscpd": "^3.4.5",
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"prettier": "^2.6.
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"prettier": "^2.6.2",
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"rimraf": "^3.0.2",
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"ts-jest": "^
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"typescript": "^4.6.
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"ts-jest": "^28.0.1",
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"typescript": "^4.6.4"
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},
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"dependencies": {
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"dynamic-typing": "^0.1.3",
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"ensure-string": "^1.
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"
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"
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"ensure-string": "^1.2.0",
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"gyromagnetic-ratio": "^1.0.0",
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"ml-array-median": "^1.1.6"
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}
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}
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package/src/postProcessingNMR.js
CHANGED