nmr-processing - npm Package Compare versions

Comparing version 0.2.4 to 0.2.5

package.json

 {
   "name": "nmr-processing",
-  "version": "0.2.4",
+  "version": "0.2.5",
   "description": "",
@@ -44,3 +44,3 @@ "main": "lib/index.js",
     "@types/jest": "^25.2.1",
-    "cheminfo-build": "^1.1.3",
+    "cheminfo-build": "^1.1.4",
     "eslint": "^7.7.0",
@@ -47,0 +47,0 @@ "eslint-config-cheminfo": "^3.0.0",

src/xyz/xyzAutoPeaksPicking.js

@@ -155,6 +155,11 @@ import * as convolution from 'ml-matrix-convolution';
 
+  peaks = getFromTo(peaks, spectraData);
+
   for (let i = peaks.length - 1; i >= 0; i--) {
     peaks[i].x = firstX + dx * peaks[i].x;
     peaks[i].y = firstY + dy * peaks[i].y;
-
+    peaks[i].fromY = firstY + dy * peaks[i].fromY;
+    peaks[i].toY = firstY + dy * peaks[i].toY;
+    peaks[i].fromX = firstX + dx * peaks[i].fromX;
+    peaks[i].toX = firstX + dx * peaks[i].toX;
     // Still having problems to correctly detect peaks on those areas. So I'm removing everything there.
@@ -210,13 +215,13 @@ if (peaks[i].y < -1 || peaks[i].y >= 210) {
           sumZ += peaks[jPeak].z;
-          if (peaks[jPeak].x < minMax1[0]) {
-            minMax1[0] = peaks[jPeak].x;
+          if (peaks[jPeak].toX < minMax1[0]) {
+            minMax1[0] = peaks[jPeak].toX;
           }
-          if (peaks[jPeak].x > minMax1[1]) {
-            minMax1[1] = peaks[jPeak].x;
+          if (peaks[jPeak].fromX > minMax1[1]) {
+            minMax1[1] = peaks[jPeak].fromX;
           }
-          if (peaks[jPeak].y < minMax2[0]) {
-            minMax2[0] = peaks[jPeak].y;
+          if (peaks[jPeak].toY < minMax2[0]) {
+            minMax2[0] = peaks[jPeak].toY;
           }
-          if (peaks[jPeak].y > minMax2[1]) {
-            minMax2[1] = peaks[jPeak].y;
+          if (peaks[jPeak].fromY > minMax2[1]) {
+            minMax2[1] = peaks[jPeak].fromY;
           }
@@ -238,1 +243,45 @@ }
 };
+
+function getFromTo(peaks, spectraData) {
+  let z = spectraData.z;
+  for (let i = 0; i < peaks.length; i++) {
+    let peak = peaks[i];
+    let xIndex = Math.floor(peak.x);
+    let yIndex = Math.floor(peak.y);
+    let value = z[yIndex][xIndex] / 4;
+    let fromX = xIndex;
+    let toX = xIndex;
+    let fromY = yIndex;
+    let toY = yIndex;
+    for (let j = xIndex + 1; j < z[0].length; j++) {
+      if (z[yIndex][j] <= value) {
+        fromX = j;
+        // j = z[0].length;
+        break;
+      }
+    }
+    for (let j = yIndex + 1; j < z.length; j++) {
+      if (z[j][xIndex] <= value) {
+        fromY = j;
+        // j = z.length;
+        break;
+      }
+    }
+    for (let j = xIndex - 1; j >= 0; j--) {
+      if (z[yIndex][j] <= value) {
+        toX = j;
+        // j = -1;
+        break;
+      }
+    }
+    for (let j = yIndex - 1; j >= 0; j--) {
+      if (z[j][xIndex] <= value) {
+        toY = j;
+        // j = -1;
+        break;
+      }
+    }
+    peaks[i] = Object.assign(peak, { fromX, toX, fromY, toY });
+  }
+  return peaks;
+}

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Improved metrics

Total package byte prevSize

232199

increased by1.13%

Lines of code

9909

increased by0.98%

No dependency changes