Merge pull request #14 from Exabyte-io/feat/SOF-6970-1

Feat/sof 6970 1
Exabyte-io · Sep 12, 2023 · 90ffae8 · 90ffae8
2 parents d23a7fe + f757bd4
commit 90ffae8
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diff --git a/src/classmap.js b/src/classmap.js
@@ -6,6 +6,7 @@ import { BandGapsProperty } from "./include/non-scalar/band_gaps";
 import { BandStructureProperty } from "./include/non-scalar/band_structure";
 import { ChargeDensityProfileProperty } from "./include/non-scalar/charge_density_profile";
 import { DensityOfStatesProperty } from "./include/non-scalar/density_of_states";
+import { DielectricTensorProperty } from "./include/non-scalar/dielectric_tensor";
 import { PhononDispersionsProperty } from "./include/non-scalar/phonon_dispersions";
 import { PhononDOSProperty } from "./include/non-scalar/phonon_dos";
 import { PotentialProfileProperty } from "./include/non-scalar/potential_profile";
@@ -54,6 +55,7 @@ export const PROPERTY_CLASS_MAP = {
     [PROPERTIES.valence_band_offset]: null,
     [PROPERTIES.pseudopotential]: Pseudopotential,
     [PROPERTIES.boundary_conditions]: null,
+    [PROPERTIES.dielectric_tensor]: DielectricTensorProperty,
 };
 
 export const PROPERTY_BRANCH_MAP = {

diff --git a/src/include/non-scalar/dielectric_tensor.js b/src/include/non-scalar/dielectric_tensor.js
@@ -0,0 +1,166 @@
+/* eslint-disable class-methods-use-this */
+/* eslint-disable max-classes-per-file */
+import zip from "lodash/zip";
+
+import { Property } from "../../property";
+import { TwoDimensionalHighChartConfigMixin } from "../mixins/2d_plot";
+
+export class DielectricTensorProperty extends Property {
+    /**
+     * @returns {{part: string, spin: number, frequencies: number[], components: number[][]}[]}
+     */
+    get values() {
+        return this.prop("values");
+    }
+
+    get subtitle() {
+        return "Dielectric Tensor";
+    }
+
+    get yAxisTitle() {
+        return "Dielectric Tensor Component";
+    }
+
+    get xAxisTitle() {
+        return "Frequency (eV)";
+    }
+
+    get legend() {
+        return this.prop("legend");
+    }
+
+    get chartConfig() {
+        return this.getAllChartConfigs().map((chartConfig) => {
+            // eslint-disable-next-line no-use-before-define
+            const cfg = new DielectricTensorConfig(chartConfig);
+            return cfg.config;
+        });
+    }
+
+    /**
+     *
+     * @param {[number, number, number][]} matrix
+     */
+    rowMajorToColumnMajor(matrix) {
+        return matrix.reduce(
+            (accumulator, item) => {
+                const [x, y, z] = item;
+                accumulator[0].push(x);
+                accumulator[1].push(y);
+                accumulator[2].push(z);
+                return accumulator;
+            },
+            [[], [], []],
+        );
+    }
+
+    /**
+     * @returns {{part: "real" | "imaginary", spin: number, frequencies: number[], components: number[][]}[][]}
+     */
+    getComplementaryPairs(precision = 3) {
+        const groupedBySpin = {};
+
+        this.values.forEach((item) => {
+            // Round the spin value to mitigate floating-point precision issues
+            const spinValue = item.spin !== undefined ? item.spin.toFixed(precision) : "undefined";
+            groupedBySpin[spinValue] = groupedBySpin[spinValue] || [];
+            groupedBySpin[spinValue].push(item);
+        });
+
+        return Object.values(groupedBySpin).filter(
+            (group) =>
+                group.length === 2 &&
+                group.find((item) => item.part === "real") &&
+                group.find((item) => item.part === "imaginary"),
+        );
+    }
+
+    getAllChartConfigs() {
+        const complementaryPairs = this.getComplementaryPairs();
+
+        return complementaryPairs.flatMap((pair) => {
+            const xDataArray = pair[0].frequencies;
+            const components_first = this.rowMajorToColumnMajor(pair[0].components);
+            const components_second = this.rowMajorToColumnMajor(pair[1].components);
+            return components_first.map((epsilon, index) => {
+                return {
+                    subtitle: `${this.subtitle} - ${"xyz"[index]}`,
+                    xAxisTitle: this.xAxisTitle,
+                    yAxisTitle: this.yAxisTitle,
+                    yAxisType: "linear",
+                    xDataArray,
+                    yDataSeries: [epsilon, components_second[index]],
+                    legend: pair.map((p) => p.part),
+                };
+            });
+        });
+    }
+}
+
+export class DielectricTensorConfig extends TwoDimensionalHighChartConfigMixin {
+    constructor(config) {
+        super(config);
+        this.legend = config.legend;
+    }
+
+    /**
+     * @returns {{animation: boolean, name: string, data: number[][]}[]}
+     */
+    get series() {
+        return this.yDataSeries.map((item, index) => {
+            return {
+                animation: false,
+                name: this.legend[index],
+                data: zip(this.xDataArray, item),
+            };
+        });
+    }
+
+    // eslint-disable-next-line no-unused-vars
+    tooltipFormatter(xDataArray, yAxisName = "frequency") {
+        // eslint-disable-next-line func-names
+        return function () {
+            return (
+                "<b>part:</b> " +
+                this.series.name +
+                "<br>" +
+                "<b>frequency:</b> " +
+                this.key.toFixed(4) +
+                "<br>" +
+                "<b>epsilon: </b>  " +
+                this.y.toFixed(4)
+            );
+        };
+    }
+
+    get overrideConfig() {
+        return {
+            ...super.overrideConfig,
+            // colors: [
+            //     "#7cb5ec",
+            //     "#90ed7d",
+            //     "#f7a35c",
+            //     "#8085e9",
+            //     "#f15c80",
+            //     "#e4d354",
+            //     "#2b908f",
+            //     "#f45b5b",
+            //     "#91e8e1",
+            // ],
+            credits: {
+                enabled: false,
+            },
+            chart: {
+                type: "spline",
+                zoomType: "xy",
+                animation: false,
+            },
+            legend: {
+                layout: "horizontal",
+                align: "center",
+                verticalAlign: "bottom",
+                borderWidth: 0,
+            },
+        };
+    }
+}
diff --git a/src/settings.js b/src/settings.js
@@ -52,4 +52,5 @@ export const PROPERTIES = {
     valence_band_offset: "valence_band_offset",
     pseudopotential: "pseudopotential",
     boundary_conditions: "boundary_conditions",
+    dielectric_tensor: "dielectric_tensor",
 };
diff --git a/src/tree.js b/src/tree.js
@@ -132,4 +132,7 @@ export default {
     [PROPERTIES.boundary_conditions]: {
         type: PROPERTY_TYPES.non_scalar,
     },
+    [PROPERTIES.dielectric_tensor]: {
+        type: PROPERTY_TYPES.non_scalar,
+    },
 };