feature/SOF-7776 update: add wfn amplitude property

dist/js/PropertyFactory.d.ts

@@ -19,6 +19,7 @@ import PhononDispersionsProperty from "./properties/non-scalar/PhononDispersions
 import PhononDOSProperty from "./properties/non-scalar/PhononDOSProperty";
 import PotentialProfileProperty from "./properties/non-scalar/PotentialProfileProperty";
 import ReactionEnergyProfileProperty from "./properties/non-scalar/ReactionEnergyProfileProperty";
+import WavefunctionAmplitudeProperty from "./properties/non-scalar/WavefunctionAmplitudeProperty";
 import WorkflowProperty from "./properties/non-scalar/WorkflowProperty";
 import TotalEnergyContributionsProperty from "./properties/object/TotalEnergyContributionsProperty";
 import FermiEnergyProperty from "./properties/scalar/FermiEnergyProperty";
@@ -47,7 +48,7 @@ export default class PropertyFactory {
     static getScalarPropertyNames(): PropertyName[];
     static getNonScalarPropertyNames(): PropertyName[];
     private static filterPropertyNames;
-    static createProperty(config: AnyProperty): AveragePotentialProfileProperty | BandGapsProperty | BandStructureProperty | ChargeDensityProfileProperty | ConvergenceElectronicProperty | ConvergenceIonicProperty | DensityOfStatesProperty | DielectricTensorProperty | FileContentProperty | FinalStructureProperty | HubbardUProperty | HubbardVNNProperty | HubbardVProperty | IsRelaxedProperty | JupyterNotebookEndpointProperty | PhononDispersionsProperty | PhononDOSProperty | PotentialProfileProperty | ReactionEnergyProfileProperty | WorkflowProperty | TotalEnergyContributionsProperty | FermiEnergyProperty | IonizationPotentialElementalProperty | PressureProperty | ReactionEnergyBarrierProperty | SurfaceEnergyProperty | TotalEnergyProperty | TotalForcesProperty | ValenceBandOffsetProperty | ZeroPointEnergyProperty | AtomicForcesProperty | MagneticMomentsProperty | StressTensorProperty;
+    static createProperty(config: AnyProperty): AveragePotentialProfileProperty | BandGapsProperty | BandStructureProperty | ChargeDensityProfileProperty | ConvergenceElectronicProperty | ConvergenceIonicProperty | DensityOfStatesProperty | DielectricTensorProperty | FileContentProperty | FinalStructureProperty | HubbardUProperty | HubbardVNNProperty | HubbardVProperty | IsRelaxedProperty | JupyterNotebookEndpointProperty | PhononDispersionsProperty | PhononDOSProperty | PotentialProfileProperty | ReactionEnergyProfileProperty | WavefunctionAmplitudeProperty | WorkflowProperty | TotalEnergyContributionsProperty | FermiEnergyProperty | IonizationPotentialElementalProperty | PressureProperty | ReactionEnergyBarrierProperty | SurfaceEnergyProperty | TotalEnergyProperty | TotalForcesProperty | ValenceBandOffsetProperty | ZeroPointEnergyProperty | AtomicForcesProperty | MagneticMomentsProperty | StressTensorProperty;
     static createMetaProperty(config: AnyMetaProperty): MetaProperty;
     static createProtoProperty(config: AnyProtoProperty): AtomicConstraintsProperty | BoundaryConditionsProperty;
 }

dist/js/PropertyFactory.js

@@ -23,6 +23,7 @@ const PhononDispersionsProperty_1 = __importDefault(require("./properties/non-sc
 const PhononDOSProperty_1 = __importDefault(require("./properties/non-scalar/PhononDOSProperty"));
 const PotentialProfileProperty_1 = __importDefault(require("./properties/non-scalar/PotentialProfileProperty"));
 const ReactionEnergyProfileProperty_1 = __importDefault(require("./properties/non-scalar/ReactionEnergyProfileProperty"));
+const WavefunctionAmplitudeProperty_1 = __importDefault(require("./properties/non-scalar/WavefunctionAmplitudeProperty"));
 const WorkflowProperty_1 = __importDefault(require("./properties/non-scalar/WorkflowProperty"));
 const TotalEnergyContributionsProperty_1 = __importDefault(require("./properties/object/TotalEnergyContributionsProperty"));
 const FermiEnergyProperty_1 = __importDefault(require("./properties/scalar/FermiEnergyProperty"));
@@ -64,6 +65,7 @@ const PROPERTY_CLASS_MAP = {
     [ReactionEnergyBarrierProperty_1.default.propertyName]: ReactionEnergyBarrierProperty_1.default,
     [ReactionEnergyProfileProperty_1.default.propertyName]: ReactionEnergyProfileProperty_1.default,
     [PotentialProfileProperty_1.default.propertyName]: PotentialProfileProperty_1.default,
+    [WavefunctionAmplitudeProperty_1.default.propertyName]: WavefunctionAmplitudeProperty_1.default,
     [ChargeDensityProfileProperty_1.default.propertyName]: ChargeDensityProfileProperty_1.default,
     [AveragePotentialProfileProperty_1.default.propertyName]: AveragePotentialProfileProperty_1.default,
     [ValenceBandOffsetProperty_1.default.propertyName]: ValenceBandOffsetProperty_1.default,

dist/js/generated/WavefunctionAmplitudePropertySchemaMixin.d.ts

@@ -0,0 +1,5 @@
+import type { InMemoryEntity } from "@mat3ra/code/dist/js/entity";
+import type { WavefunctionAmplitudePropertySchema } from "@mat3ra/esse/dist/js/types";
+export type WavefunctionAmplitudePropertySchemaMixin = Omit<WavefunctionAmplitudePropertySchema, "_id" | "slug" | "systemName" | "schemaVersion">;
+export type WavefunctionAmplitudePropertyInMemoryEntity = InMemoryEntity & WavefunctionAmplitudePropertySchemaMixin;
+export declare function wavefunctionAmplitudePropertySchemaMixin(item: InMemoryEntity): void;

dist/js/generated/WavefunctionAmplitudePropertySchemaMixin.js

@@ -0,0 +1,24 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.wavefunctionAmplitudePropertySchemaMixin = wavefunctionAmplitudePropertySchemaMixin;
+function wavefunctionAmplitudePropertySchemaMixin(item) {
+    // @ts-expect-error
+    const properties = {
+        get xAxis() {
+            return this.requiredProp("xAxis");
+        },
+        get yAxis() {
+            return this.requiredProp("yAxis");
+        },
+        get name() {
+            return this.requiredProp("name");
+        },
+        get xDataArray() {
+            return this.requiredProp("xDataArray");
+        },
+        get yDataSeries() {
+            return this.requiredProp("yDataSeries");
+        },
+    };
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

dist/js/index.d.ts

@@ -13,6 +13,7 @@ export { default as TotalEnergyProperty } from "./properties/scalar/TotalEnergyP
 export { default as BandStructureProperty } from "./properties/non-scalar/BandStructureProperty";
 export { default as ChargeDensityProfileProperty } from "./properties/non-scalar/ChargeDensityProfileProperty";
 export { default as PotentialProfileProperty } from "./properties/non-scalar/PotentialProfileProperty";
+export { default as WavefunctionAmplitudeProperty } from "./properties/non-scalar/WavefunctionAmplitudeProperty";
 export { default as ReactionEnergyProfileProperty } from "./properties/non-scalar/ReactionEnergyProfileProperty";
 export { protoPropertyHolderMixin } from "./holders/mixins/ProtoPropertyHolderMixin";
 export { propertyHolderMixin } from "./holders/mixins/PropertyHolderMixin";

dist/js/index.js

@@ -17,7 +17,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.metaPropertyHolderMixin = exports.propertyHolderMixin = exports.protoPropertyHolderMixin = exports.ReactionEnergyProfileProperty = exports.PotentialProfileProperty = exports.ChargeDensityProfileProperty = exports.BandStructureProperty = exports.TotalEnergyProperty = exports.SurfaceEnergyProperty = exports.ReactionEnergyBarrierProperty = exports.PressureProperty = exports.IsRelaxedProperty = exports.BandGapsProperty = exports.FinalStructureProperty = exports.PseudopotentialMetaProperty = exports.MetaProperty = exports.Property = exports.PropertyType = exports.PropertyName = exports.PropertyFactory = void 0;
+exports.metaPropertyHolderMixin = exports.propertyHolderMixin = exports.protoPropertyHolderMixin = exports.ReactionEnergyProfileProperty = exports.WavefunctionAmplitudeProperty = exports.PotentialProfileProperty = exports.ChargeDensityProfileProperty = exports.BandStructureProperty = exports.TotalEnergyProperty = exports.SurfaceEnergyProperty = exports.ReactionEnergyBarrierProperty = exports.PressureProperty = exports.IsRelaxedProperty = exports.BandGapsProperty = exports.FinalStructureProperty = exports.PseudopotentialMetaProperty = exports.MetaProperty = exports.Property = exports.PropertyType = exports.PropertyName = exports.PropertyFactory = void 0;
 var PropertyFactory_1 = require("./PropertyFactory");
 Object.defineProperty(exports, "PropertyFactory", { enumerable: true, get: function () { return __importDefault(PropertyFactory_1).default; } });
 var settings_1 = require("./settings");
@@ -49,6 +49,8 @@ var ChargeDensityProfileProperty_1 = require("./properties/non-scalar/ChargeDens
 Object.defineProperty(exports, "ChargeDensityProfileProperty", { enumerable: true, get: function () { return __importDefault(ChargeDensityProfileProperty_1).default; } });
 var PotentialProfileProperty_1 = require("./properties/non-scalar/PotentialProfileProperty");
 Object.defineProperty(exports, "PotentialProfileProperty", { enumerable: true, get: function () { return __importDefault(PotentialProfileProperty_1).default; } });
+var WavefunctionAmplitudeProperty_1 = require("./properties/non-scalar/WavefunctionAmplitudeProperty");
+Object.defineProperty(exports, "WavefunctionAmplitudeProperty", { enumerable: true, get: function () { return __importDefault(WavefunctionAmplitudeProperty_1).default; } });
 var ReactionEnergyProfileProperty_1 = require("./properties/non-scalar/ReactionEnergyProfileProperty");
 Object.defineProperty(exports, "ReactionEnergyProfileProperty", { enumerable: true, get: function () { return __importDefault(ReactionEnergyProfileProperty_1).default; } });
 var ProtoPropertyHolderMixin_1 = require("./holders/mixins/ProtoPropertyHolderMixin");

dist/js/properties/non-scalar/WavefunctionAmplitudeProperty.d.ts

@@ -0,0 +1,38 @@
+import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
+import type { WavefunctionAmplitudePropertySchema } from "@mat3ra/esse/dist/js/types";
+import type { Options } from "highcharts";
+import { WavefunctionAmplitudePropertySchemaMixin } from "../../generated/WavefunctionAmplitudePropertySchemaMixin";
+import Property from "../../Property";
+import { PropertyName, PropertyType } from "../../settings";
+import { TwoDimensionalHighChartConfigMixin } from "../include/mixins/2d_plot";
+type Schema = WavefunctionAmplitudePropertySchema;
+export declare class WavefunctionAmplitudeConfig extends TwoDimensionalHighChartConfigMixin {
+    readonly tooltipXAxisName: string;
+    readonly tooltipYAxisName: string;
+    get series(): {
+        animation: boolean;
+        name: string;
+        data: [number, number][];
+    }[];
+    get overrideConfig(): {
+        legend: {
+            layout: string;
+            align: string;
+            verticalAlign: string;
+            borderWidth: number;
+        };
+    };
+}
+type Base = typeof Property<Schema> & Constructor<WavefunctionAmplitudePropertySchemaMixin>;
+declare const WavefunctionAmplitudeProperty_base: Base;
+declare class WavefunctionAmplitudeProperty extends WavefunctionAmplitudeProperty_base implements Schema {
+    readonly subtitle: string;
+    readonly yAxisTitle: string;
+    readonly xAxisTitle: string;
+    readonly chartConfig: Options;
+    static readonly isRefined = true;
+    static readonly propertyName = PropertyName.wavefunction_amplitude;
+    static readonly propertyType = PropertyType.non_scalar;
+    constructor(config: Omit<Schema, "name">);
+}
+export default WavefunctionAmplitudeProperty;

dist/js/properties/non-scalar/WavefunctionAmplitudeProperty.js

@@ -0,0 +1,53 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.WavefunctionAmplitudeConfig = void 0;
+const zip_1 = __importDefault(require("lodash/zip"));
+const WavefunctionAmplitudePropertySchemaMixin_1 = require("../../generated/WavefunctionAmplitudePropertySchemaMixin");
+const Property_1 = __importDefault(require("../../Property"));
+const settings_1 = require("../../settings");
+const _2d_plot_1 = require("../include/mixins/2d_plot");
+class WavefunctionAmplitudeConfig extends _2d_plot_1.TwoDimensionalHighChartConfigMixin {
+    constructor() {
+        super(...arguments);
+        this.tooltipXAxisName = "z coordinate";
+        this.tooltipYAxisName = "amplitude";
+    }
+    get series() {
+        return this.yDataSeries.map((item, index) => {
+            return {
+                animation: false,
+                name: `wavefunction ${index + 1}`,
+                data: (0, zip_1.default)(this.xDataArray, item),
+            };
+        });
+    }
+    get overrideConfig() {
+        return {
+            ...super.overrideConfig,
+            legend: {
+                layout: "horizontal",
+                align: "center",
+                verticalAlign: "bottom",
+                borderWidth: 0,
+            },
+        };
+    }
+}
+exports.WavefunctionAmplitudeConfig = WavefunctionAmplitudeConfig;
+class WavefunctionAmplitudeProperty extends Property_1.default {
+    constructor(config) {
+        super({ ...config, name: WavefunctionAmplitudeProperty.propertyName });
+        this.subtitle = "Wavefunction Amplitude";
+        this.yAxisTitle = "Amplitude";
+        this.xAxisTitle = "Z Coordinate";
+        this.chartConfig = new WavefunctionAmplitudeConfig(this).config;
+    }
+}
+WavefunctionAmplitudeProperty.isRefined = true;
+WavefunctionAmplitudeProperty.propertyName = settings_1.PropertyName.wavefunction_amplitude;
+WavefunctionAmplitudeProperty.propertyType = settings_1.PropertyType.non_scalar;
+(0, WavefunctionAmplitudePropertySchemaMixin_1.wavefunctionAmplitudePropertySchemaMixin)(WavefunctionAmplitudeProperty.prototype);
+exports.default = WavefunctionAmplitudeProperty;

dist/js/settings.d.ts

@@ -34,6 +34,7 @@ export declare enum PropertyName {
     reaction_energy_barrier = "reaction_energy_barrier",
     reaction_energy_profile = "reaction_energy_profile",
     potential_profile = "potential_profile",
+    wavefunction_amplitude = "wavefunction_amplitude",
     charge_density_profile = "charge_density_profile",
     jupyter_notebook_endpoint = "jupyter_notebook_endpoint",
     average_potential_profile = "average_potential_profile",

dist/js/settings.js

@@ -42,6 +42,7 @@ var PropertyName;
     PropertyName["reaction_energy_barrier"] = "reaction_energy_barrier";
     PropertyName["reaction_energy_profile"] = "reaction_energy_profile";
     PropertyName["potential_profile"] = "potential_profile";
+    PropertyName["wavefunction_amplitude"] = "wavefunction_amplitude";
     PropertyName["charge_density_profile"] = "charge_density_profile";
     PropertyName["jupyter_notebook_endpoint"] = "jupyter_notebook_endpoint";
     PropertyName["average_potential_profile"] = "average_potential_profile";