feat: distinguish predicted spectra color per sample

cheminfo · Mar 29, 2022 · f2b5acb · f2b5acb
1 parent 9cf5508
commit f2b5acb
Show file tree

Hide file tree

Showing 5 changed files with 14 additions and 8 deletions.
diff --git a/src/component/reducer/actions/MoleculeActions.ts b/src/component/reducer/actions/MoleculeActions.ts
@@ -3,6 +3,7 @@ import { Draft } from 'immer';
 import { generateSpectra } from '../../../data/PredictionManager';
 import { changeSpectraRelativeSum } from '../../../data/data1d/Spectrum1D/SumManager';
 import * as MoleculeManager from '../../../data/molecules/MoleculeManager';
+import getColor from '../../../data/utilities/getColor';
 import nucleusToString from '../../utility/nucleusToString';
 import { State } from '../Reducer';
 import { DISPLAYER_MODE } from '../core/Constants';
@@ -71,13 +72,15 @@ function predictSpectraFromMoleculeHandler(draft: Draft<State>, action) {
   if (!data) {
     draft.isLoading = false;
   } else {
-    for (const spectrum of generateSpectra(data, options)) {
+    const color = getColor(false, draft.usedColors['1d']);
+    for (const spectrum of generateSpectra(data, options, color)) {
       draft.data.push(spectrum);
       draft.tabActiveSpectrum[nucleusToString(spectrum.info.nucleus)] = {
         id: spectrum.id,
         index: draft.data.length - 1,
       };
     }
+    draft.usedColors['1d'].push(color);
   }
   draft.toolOptions.data.predictionIndex++;
   setActiveTab(draft);

diff --git a/src/data/PredictionManager.ts b/src/data/PredictionManager.ts
@@ -16,6 +16,7 @@ import { initiateDatum2D } from './data2d/Spectrum2D';
 import { Datum1D } from './types/data1d';
 import { Datum2D, Signal2D, Zone } from './types/data2d';
 import generateID from './utilities/generateID';
+import { adjustAlpha } from './utilities/getColor';
 
 export interface PredictionOptions {
   name: string;
@@ -90,9 +91,9 @@ export async function predictSpectra(molfile: string): Promise<any> {
 export function generateSpectra(
   data: Record<string, any>,
   inputOptions: PredictionOptions,
+  color: string,
 ): Array<Datum1D | Datum2D> {
   const spectra: Array<Datum1D | Datum2D> = [];
-  const color = '#593315';
   for (const experiment in data) {
     if (inputOptions.spectra[experiment]) {
       const spectrum = data[experiment];
@@ -234,7 +235,8 @@ function generated2DSpectrum(params: {
       data: { ...spectrumData, noise: 0.01 },
       display: {
         name: inputOptions.name,
-        positiveColor: experiment === 'hmbc' ? '#e68337' : color,
+        positiveColor: color,
+        negativeColor: adjustAlpha(color, 40),
       },
       info: {
         nucleus: nuclei,

diff --git a/src/data/data1d/Spectrum1D/initiateDatum1D.ts b/src/data/data1d/Spectrum1D/initiateDatum1D.ts
@@ -76,8 +76,10 @@ export function initiateDatum1D(options: any, usedColors = {}): Datum1D {
 
 function getColor(options, usedColors) {
   let color = 'black';
-  if (options.display === undefined || options.display.color === undefined) {
+  if (options?.display?.color === undefined) {
     color = get1dColor(false, usedColors['1d'] || []);
+  } else {
+    color = options.display.color;
   }
 
   if (usedColors['1d']) {

diff --git a/src/data/data2d/Spectrum2D/initiateDatum2D.ts b/src/data/data2d/Spectrum2D/initiateDatum2D.ts
@@ -69,9 +69,8 @@ export function initiateDatum2D(options: any, usedColors = {}): Datum2D {
 function getColor(options, usedColors) {
   let color = { positiveColor: 'red', negativeColor: 'blue' };
   if (
-    options.display === undefined ||
-    options.display.negativeColor === undefined ||
-    options.display.positiveColor === undefined
+    options?.display.negativeColor === undefined ||
+    options?.display?.positiveColor === undefined
   ) {
     color = get2DColor(options.info.experiment, usedColors['2d'] || []);
   }

diff --git a/src/data/utilities/getColor.ts b/src/data/utilities/getColor.ts
@@ -51,7 +51,7 @@ function percentToHex(p: number): string {
   return percent === 100 ? '' : hexValue.padStart(2, '0');
 }
 
-function adjustAlpha(color: string, factor: number): string {
+export function adjustAlpha(color: string, factor: number): string {
   return color + percentToHex(factor);
 }