test: add power function test

Author: lpatiny

src/__tests__/power.test.ts

@@ -0,0 +1,111 @@
+import type { DataXY } from 'cheminfo-types';
+import { toBeDeepCloseTo, toMatchCloseTo } from 'jest-matcher-deep-close-to';
+
+import { gsd } from '../gsd';
+
+expect.extend({ toBeDeepCloseTo, toMatchCloseTo });
+
+describe('power', () => {
+  const data: DataXY = {
+    x: [
+      0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65,
+      0.7, 0.75, 0.8, 0.85, 0.9, 0.95, 1, 1.05, 1.1, 1.15, 1.2, 1.25, 1.3, 1.35,
+      1.4, 1.45, 1.5, 1.55, 1.6, 1.65, 1.7, 1.75, 1.8, 1.85, 1.9, 1.95, 2, 2.05,
+      2.1, 2.15, 2.2, 2.25, 2.3, 2.35, 2.4, 2.45, 2.5, 2.55, 2.6, 2.65, 2.7,
+      2.75, 2.8, 2.85, 2.9, 2.95, 3, 3.05, 3.1, 3.15, 3.2, 3.25, 3.3, 3.35, 3.4,
+      3.45, 3.5, 3.55, 3.6, 3.65, 3.7, 3.75, 3.8, 3.85, 3.9, 3.95, 4, 4.05, 4.1,
+      4.15, 4.2, 4.25, 4.3, 4.35, 4.4, 4.45, 4.5, 4.55, 4.6, 4.65, 4.7, 4.75,
+      4.8, 4.85, 4.9, 4.95, 5, 5.05, 5.1, 5.15, 5.2, 5.25, 5.3, 5.35, 5.4, 5.45,
+      5.5, 5.55, 5.6, 5.65, 5.7, 5.75, 5.8, 5.85, 5.9, 5.95, 6, 6.05, 6.1, 6.15,
+      6.2, 6.25, 6.3, 6.35, 6.4, 6.45, 6.5, 6.55, 6.6, 6.65, 6.7, 6.75, 6.8,
+      6.85, 6.9, 6.95, 7, 7.05, 7.1, 7.15, 7.2, 7.25, 7.3, 7.35, 7.4, 7.45, 7.5,
+      7.55, 7.6, 7.65, 7.7, 7.75, 7.8, 7.85, 7.9, 7.95, 8, 8.05, 8.1, 8.15, 8.2,
+      8.25, 8.3, 8.35, 8.4, 8.45, 8.5, 8.55, 8.6, 8.65, 8.7, 8.75, 8.8, 8.85,
+      8.9, 8.95, 9, 9.05, 9.1, 9.15, 9.2, 9.25, 9.3, 9.35, 9.4, 9.45, 9.5, 9.55,
+      9.6, 9.65, 9.7, 9.75, 9.8, 9.85, 9.9, 9.95, 10,
+    ],
+    y: [
+      0, 1, 4, 9, 16, 25, 36, 49, 64, 81, 100, 121, 144, 169, 196, 225, 256,
+      289, 324, 361, 400, 441, 484, 529, 576, 625, 676, 729, 784, 841, 900, 961,
+      1024, 1089, 1156, 1225, 1296, 1369, 1444, 1521, 1600, 1681, 1764, 1849,
+      1936, 2025, 2116, 2209, 2304, 2401, 2500, 2601, 2704, 2809, 2916, 3025,
+      3136, 3249, 3364, 3481, 3600, 3721, 3844, 3969, 4096, 4225, 4356, 4489,
+      4624, 4761, 4900, 5041, 5184, 5329, 5476, 5625, 5776, 5929, 6084, 6241,
+      6400, 6561, 6724, 6889, 7056, 7225, 7396, 7569, 7744, 7921, 8100, 8281,
+      8464, 8649, 8836, 9025, 9216, 9409, 9604, 9801, 10000, 9801, 9604, 9409,
+      9216, 9025, 8836, 8649, 8464, 8281, 8100, 7921, 7744, 7569, 7396, 7225,
+      7056, 6889, 6724, 6561, 6400, 6241, 6084, 5929, 5776, 5625, 5476, 5329,
+      5184, 5041, 4900, 4761, 4624, 4489, 4356, 4225, 4096, 3969, 3844, 3721,
+      3600, 3481, 3364, 3249, 3136, 3025, 2916, 2809, 2704, 2601, 2500, 2401,
+      2304, 2209, 2116, 2025, 1936, 1849, 1764, 1681, 1600, 1521, 1444, 1369,
+      1296, 1225, 1156, 1089, 1024, 961, 900, 841, 784, 729, 676, 625, 576, 529,
+      484, 441, 400, 361, 324, 289, 256, 225, 196, 169, 144, 121, 100, 81, 64,
+      49, 36, 25, 16, 9, 4, 1, 0,
+    ],
+  };
+
+  // when smoothY we should take care that the peak is still as the same position but the height will be reduced
+  // we have here a low resolution spectrum so the impact is big
+
+  it('default options', () => {
+    let peakList = gsd(data);
+    let expected = [
+      {
+        x: 5,
+        y: 10000,
+        width: 0.3,
+        index: 100,
+        ddY: -33832.03463203485,
+        inflectionPoints: {
+          from: { x: 4.85, index: 97 },
+          to: { x: 5.15, index: 103 },
+        },
+      },
+    ];
+    expect(peakList).toBeDeepCloseTo(expected);
+  });
+  it('custom options', () => {
+    let peakList = gsd(data, {
+      smoothY: false,
+      sgOptions: { windowSize: 7, polynomial: 3 },
+    });
+    // not sure this is what we would like but this is the current result.
+    // This shape is anyway quite strange
+    const expected = [
+      {
+        x: 4.45,
+        y: 7921,
+        width: 0.05,
+        index: 89,
+        ddY: 800,
+        inflectionPoints: {
+          from: { x: 4.4, index: 88 },
+          to: { x: 4.45, index: 89 },
+        },
+      },
+      {
+        x: 5,
+        y: 10000,
+        width: 0.2,
+        index: 100,
+        ddY: -44914.28571428623,
+        inflectionPoints: {
+          from: { x: 4.9, index: 98 },
+          to: { x: 5.1, index: 102 },
+        },
+      },
+      {
+        x: 5.55,
+        y: 7921,
+        width: 0.05,
+        index: 111,
+        ddY: 800,
+        inflectionPoints: {
+          from: { x: 5.55, index: 111 },
+          to: { x: 5.6, index: 112 },
+        },
+      },
+    ];
+    expect(peakList).toBeDeepCloseTo(expected);
+  });
+});