upd

src/lib/analysis/types.ts

@@ -162,3 +162,5 @@ export type CompoundsClusterizationSummary = {
   clusteredCount: number;
   notClusteredCount: number;
 }
+
+export type CompoundsClustersSummaryMetrics = [number, number, number, number, number];

src/lib/analysis/utils.ts

@@ -1,5 +1,10 @@
 import { multi, reduce, single } from "itertools-ts";
-import type { CompoundsClusterGrade, Compound, CompoundsClusterizationSummary } from "./types";
+import type {
+  CompoundsClusterGrade,
+  Compound,
+  CompoundsClusterizationSummary,
+  CompoundsClustersSummaryMetrics
+} from "./types";
 import { clusterGraphs } from "../graph/clusterization";
 import {
   calcGraphsClusterAverageDifference,
@@ -57,10 +62,10 @@ export function scoreCompoundCluster(clusterGrade: CompoundsClusterGrade, weight
     / averageDifference ** weights.differenceWeight;
 }
 
-export function scoreCompoundClustersSummary(
+export function calcMetricsForCompoundClustersSummary(
   summary: CompoundsClusterizationSummary,
   weights: ClusterizationWeightsConfig,
-): number {
+): CompoundsClustersSummaryMetrics {
   const clustersSizes = summary.clusters.map((c) => c.size);
   const clusterSize = reduce.toAverage(clustersSizes) ?? 0;
   const clustersRelativeSizes = summary.clusters.map((c) => c.size / summary.clusteredCount);
@@ -74,6 +79,14 @@ export function scoreCompoundClustersSummary(
   const relativeClustered = summary.filteredCount ? summary.clusteredCount / summary.filteredCount : 0;
   const relativeFiltered = summary.inputCount ? summary.filteredCount / summary.inputCount : 0;
 
+  return [clustersScore, clusterSize, clustersCount, relativeClustered, relativeFiltered];
+}
+
+export function weighCompoundClustersSummaryMetrics(
+  metrics: CompoundsClustersSummaryMetrics,
+  weights: ClusterizationWeightsConfig,
+): number {
+  const [clustersScore, clusterSize, clustersCount, relativeClustered, relativeFiltered] = metrics;
   return clustersScore
     * clusterSize ** weights.clusterSizeWeight
     * clustersCount ** weights.clustersCountWeight

src/lib/genetic/grade.ts

@@ -2,7 +2,7 @@ import type { TypesConfig, WorldConfig } from '../config/types';
 import {
   createDefaultClusterizationWeightsConfig,
   gradeCompoundClusters,
-  scoreCompoundClustersSummary,
+  calcMetricsForCompoundClustersSummary, weighCompoundClustersSummaryMetrics,
 } from '../analysis/utils';
 import { CompoundsAnalyzer } from '../analysis/compounds';
 import type { TotalSummary } from '../analysis/types';
@@ -26,7 +26,8 @@ export function runSimulationForReferenceGrade(worldConfig: WorldConfig, typesCo
       typesConfig.FREQUENCIES.length,
       clusterizationWeights.minCompoundSize,
     );
-    const clustersScore = scoreCompoundClustersSummary(clustersSummary, clusterizationWeights);
+    const clustersMetrics = calcMetricsForCompoundClustersSummary(clustersSummary, clusterizationWeights);
+    const clustersScore = weighCompoundClustersSummaryMetrics(clustersMetrics, clusterizationWeights);
 
     const compoundsAnalyzer = new CompoundsAnalyzer(compounds, sim.atoms, typesConfig.FREQUENCIES.length);
     const totalSummary: TotalSummary = {
@@ -75,7 +76,8 @@ export async function runSimulationForClustersGrade(
       typesConfig.FREQUENCIES.length,
       weights.minCompoundSize,
     );
-    const clustersScore = scoreCompoundClustersSummary(clustersSummary, weights);
+    const clustersMetrics = calcMetricsForCompoundClustersSummary(clustersSummary, weights);
+    const clustersScore = weighCompoundClustersSummaryMetrics(clustersMetrics, weights);
     const rawMatrix = [
       clustersScore,
       relativeCompoundedAtomsCount ** weights.relativeCompoundedAtomsCountWeight,

src/lib/simulation/simulation.ts

@@ -21,7 +21,7 @@ import { scoreBilateralSymmetry, scoreSymmetryAxisByQuartering } from "../analys
 import {
   createDefaultClusterizationWeightsConfig,
   gradeCompoundClusters,
-  scoreCompoundClustersSummary
+  calcMetricsForCompoundClustersSummary, weighCompoundClustersSummaryMetrics
 } from "../analysis/utils";
 
 export class Simulation implements SimulationInterface {
@@ -265,7 +265,8 @@ export class Simulation implements SimulationInterface {
           this.config.typesConfig.FREQUENCIES.length,
           weights.minCompoundSize,
         );
-        const score = scoreCompoundClustersSummary(clustersSummary, weights);
+        const metrics = calcMetricsForCompoundClustersSummary(clustersSummary, weights);
+        const score = weighCompoundClustersSummaryMetrics(metrics, weights);
         console.log('CLUSTERIZATION GRADE', clustersSummary);
         console.log('CLUSTERIZATION SCORE', score);
       }