nmr-processing - npm Package Compare versions

Comparing version 2.1.1 to 2.1.2

CHANGELOG.md

 # Changelog
 
+### [2.1.2](https://www.github.com/cheminfo/nmr-processing/compare/v2.1.1...v2.1.2) (2021-07-27)
+
+
+### Bug Fixes
+
+* **signalsToXY:** atomsIDs instead assignment ([47f2abd](https://www.github.com/cheminfo/nmr-processing/commit/47f2abdce42d29d519459e941cfe6a644335eabc))
+
 ### [2.1.1](https://www.github.com/cheminfo/nmr-processing/compare/v2.1.0...v2.1.1) (2021-07-26)
@@ -4,0 +11,0 @@

package.json

 {
   "name": "nmr-processing",
-  "version": "2.1.1",
+  "version": "2.1.2",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/signals/simulation/signalsToSpinSystem.js

@@ -14,11 +14,11 @@ import Matrix from 'ml-matrix';
     chemicalShifts[i] = signals[i].delta;
-    ids[signals[i].assignment] = i;
+    ids[signals[i].atomIDs] = i;
   }
   //create the coupling matrix
   for (let i = 0; i < nSpins; i++) {
-    let { assignment: signalAssignment, js: jCoupling } = signals[i];
+    let { atomIDs: signalAssignment, js: jCoupling } = signals[i];
     for (let k = 0; k < jCoupling.length; k++) {
-      let { coupling, assignment } = jCoupling[k];
-      couplingConstants.set(ids[signalAssignment], ids[assignment], coupling);
-      couplingConstants.set(ids[assignment], ids[signalAssignment], coupling);
+      let { coupling, atomIDs } = jCoupling[k];
+      couplingConstants.set(ids[signalAssignment], ids[atomIDs], coupling);
+      couplingConstants.set(ids[atomIDs], ids[signalAssignment], coupling);
     }
@@ -25,0 +25,0 @@ }

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