react-cheminfo 0.11.0 → 0.13.0

package/lib/molecule3d/core/settings.d.ts

@@ -0,0 +1,120 @@
+/**
+ * The display settings of the 3D molecule viewer and the toolbar it carries,
+ * free of React and molstar so a site can persist and validate them.
+ */
+/** A molfile for the viewer, with the parser molstar has to read it with. */
+export interface Molecule3DFile {
+    /** molstar's format id: `mol` reads V2000, `sdf` reads V2000 and V3000. */
+    format: 'mol' | 'sdf';
+    /** The molfile text. It must carry 3D coordinates. */
+    data: string;
+}
+/** Ways the model can be drawn, in the order the picker offers them. */
+export declare const REPRESENTATIONS: readonly ["ball-and-stick", "spacefill", "stick"];
+/** One of {@link REPRESENTATIONS}. */
+export type RepresentationId = (typeof REPRESENTATIONS)[number];
+/** Human names for the representation picker. */
+export declare const REPRESENTATION_LABELS: Record<RepresentationId, string>;
+/** Ways the surface can be coloured, in the order the picker offers them. */
+export declare const SURFACE_COLORINGS: readonly ["uniform", "element", "polarity"];
+/** One of {@link SURFACE_COLORINGS}. */
+export type SurfaceColoringId = (typeof SURFACE_COLORINGS)[number];
+/** Human names for the surface colouring picker. */
+export declare const SURFACE_COLORING_LABELS: Record<SurfaceColoringId, string>;
+/** How the model and its surface are drawn. */
+export interface Molecule3DSettings {
+    representation: RepresentationId;
+    /** Radius multiplier; 1 is the size each representation picks for itself. */
+    sizeFactor: number;
+    /** Whether the translucent molecular surface is drawn over the model. */
+    showSurface: boolean;
+    /** Surface opacity; below 1 the model stays visible inside it. */
+    surfaceAlpha: number;
+    /** Radius of the solvent probe rolled over the atoms, ångström. */
+    probeRadius: number;
+    /**
+     * `uniform` paints the surface in `surfaceColor`, `element` in the colour of
+     * the nearest atom, `polarity` in the fixed {@link SURFACE_CHARGE_COLORS}.
+     */
+    surfaceColoring: SurfaceColoringId;
+    /** Surface colour in `uniform` mode, `#rrggbb`. */
+    surfaceColor: string;
+}
+/**
+ * The colours of `polarity` mode. Positive: cations, and hydrogens bonded to
+ * nitrogen or oxygen. Negative: anions, nitrogen and oxygen. Neutral: the rest.
+ * Scene colours: WebGL cannot read a CSS custom property.
+ */
+export declare const SURFACE_CHARGE_COLORS: {
+    readonly positive: "#dc2626";
+    readonly negative: "#2563eb";
+    readonly neutral: "#9ca3af";
+};
+/** What the viewer draws when a site does not say. */
+export declare const DEFAULT_MOLECULE_3D_SETTINGS: Molecule3DSettings;
+/** The span, and the slider step, of every numeric setting. */
+export declare const MOLECULE_3D_RANGES: {
+    readonly sizeFactor: {
+        readonly minimum: 0.2;
+        readonly maximum: 2;
+        readonly step: 0.1;
+    };
+    readonly surfaceAlpha: {
+        readonly minimum: 0.1;
+        readonly maximum: 1;
+        readonly step: 0.05;
+    };
+    readonly probeRadius: {
+        readonly minimum: 1;
+        readonly maximum: 3;
+        readonly step: 0.1;
+    };
+};
+/** Which buttons the toolbar over the canvas shows. */
+export interface Molecule3DTools {
+    /** Distance, angle and dihedral tools, and a button removing them all. */
+    measure: boolean;
+    /** A popover with the representation, the size and the surface sliders. */
+    options: boolean;
+    /** A toggle turning the model on its own. */
+    spin: boolean;
+    /** A toggle drawing the molecular surface. */
+    surface: boolean;
+    /** A button framing the model again. */
+    reset: boolean;
+    /** A popover saving the picture as a PNG or an SVG. */
+    export: boolean;
+    /** A popover listing what the mouse and the keyboard do on the canvas. */
+    help: boolean;
+}
+/** Every tool on. */
+export declare const DEFAULT_MOLECULE_3D_TOOLS: Molecule3DTools;
+/**
+ * Narrow an arbitrary string — a stored preference, a picker's value — to a
+ * representation.
+ * @param value - Candidate representation id.
+ * @returns True when it is one of {@link REPRESENTATIONS}.
+ */
+export declare function isRepresentationId(value: string): value is RepresentationId;
+/**
+ * Narrow an arbitrary string to a surface colouring.
+ * @param value - Candidate colouring id.
+ * @returns True when it is one of {@link SURFACE_COLORINGS}.
+ */
+export declare function isSurfaceColoringId(value: string): value is SurfaceColoringId;
+/**
+ * Complete and repair settings from any source: missing fields take their
+ * default, numbers are clamped into {@link MOLECULE_3D_RANGES}, an unknown
+ * representation or colouring falls back to the default one, and a colour that
+ * is not `#rrggbb` to its default.
+ * @param settings - Whatever a site has, possibly read back from storage.
+ * @returns Settings the viewer can draw.
+ */
+export declare function normalizeMolecule3DSettings(settings?: Partial<Molecule3DSettings>): Molecule3DSettings;
+/**
+ * Complete a partial tool selection.
+ * @param tools - The tools a site switched on or off.
+ * @returns Every tool, those not named left on.
+ */
+export declare function resolveMolecule3DTools(tools?: Partial<Molecule3DTools>): Molecule3DTools;
+//# sourceMappingURL=settings.d.ts.map

package/lib/molecule3d/core/settings.d.ts.map

@@ -0,0 +1 @@
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package/lib/molecule3d/core/settings.js

@@ -0,0 +1,133 @@
+/**
+ * The display settings of the 3D molecule viewer and the toolbar it carries,
+ * free of React and molstar so a site can persist and validate them.
+ */
+/** Ways the model can be drawn, in the order the picker offers them. */
+export const REPRESENTATIONS = [
+    'ball-and-stick',
+    'spacefill',
+    'stick',
+];
+/** Human names for the representation picker. */
+export const REPRESENTATION_LABELS = {
+    'ball-and-stick': 'Ball and stick',
+    spacefill: 'Spacefill',
+    stick: 'Sticks',
+};
+/** Ways the surface can be coloured, in the order the picker offers them. */
+export const SURFACE_COLORINGS = ['uniform', 'element', 'polarity'];
+/** Human names for the surface colouring picker. */
+export const SURFACE_COLORING_LABELS = {
+    uniform: 'Uniform',
+    element: 'Element',
+    polarity: 'Polarity',
+};
+/**
+ * The colours of `polarity` mode. Positive: cations, and hydrogens bonded to
+ * nitrogen or oxygen. Negative: anions, nitrogen and oxygen. Neutral: the rest.
+ * Scene colours: WebGL cannot read a CSS custom property.
+ */
+export const SURFACE_CHARGE_COLORS = {
+    positive: '#dc2626', // tokens-ok
+    negative: '#2563eb', // tokens-ok
+    neutral: '#9ca3af', // tokens-ok
+};
+/** What the viewer draws when a site does not say. */
+export const DEFAULT_MOLECULE_3D_SETTINGS = {
+    representation: 'ball-and-stick',
+    sizeFactor: 1,
+    showSurface: false,
+    surfaceAlpha: 0.5,
+    probeRadius: 1.4,
+    surfaceColoring: 'uniform',
+    // A scene colour: WebGL cannot read a CSS custom property.
+    surfaceColor: '#94a3b8', // tokens-ok
+};
+/** The span, and the slider step, of every numeric setting. */
+export const MOLECULE_3D_RANGES = {
+    sizeFactor: { minimum: 0.2, maximum: 2, step: 0.1 },
+    surfaceAlpha: { minimum: 0.1, maximum: 1, step: 0.05 },
+    probeRadius: { minimum: 1, maximum: 3, step: 0.1 },
+};
+/** Every tool on. */
+export const DEFAULT_MOLECULE_3D_TOOLS = {
+    measure: true,
+    options: true,
+    spin: true,
+    surface: true,
+    reset: true,
+    export: true,
+    help: true,
+};
+/**
+ * Narrow an arbitrary string — a stored preference, a picker's value — to a
+ * representation.
+ * @param value - Candidate representation id.
+ * @returns True when it is one of {@link REPRESENTATIONS}.
+ */
+export function isRepresentationId(value) {
+    for (const representation of REPRESENTATIONS) {
+        if (representation === value)
+            return true;
+    }
+    return false;
+}
+/**
+ * Narrow an arbitrary string to a surface colouring.
+ * @param value - Candidate colouring id.
+ * @returns True when it is one of {@link SURFACE_COLORINGS}.
+ */
+export function isSurfaceColoringId(value) {
+    for (const coloring of SURFACE_COLORINGS) {
+        if (coloring === value)
+            return true;
+    }
+    return false;
+}
+/**
+ * Complete and repair settings from any source: missing fields take their
+ * default, numbers are clamped into {@link MOLECULE_3D_RANGES}, an unknown
+ * representation or colouring falls back to the default one, and a colour that
+ * is not `#rrggbb` to its default.
+ * @param settings - Whatever a site has, possibly read back from storage.
+ * @returns Settings the viewer can draw.
+ */
+export function normalizeMolecule3DSettings(settings = {}) {
+    const defaults = DEFAULT_MOLECULE_3D_SETTINGS;
+    const { representation, sizeFactor, showSurface, surfaceAlpha, probeRadius, surfaceColoring, surfaceColor, } = settings;
+    return {
+        representation: typeof representation === 'string' && isRepresentationId(representation)
+            ? representation
+            : defaults.representation,
+        sizeFactor: clamp(sizeFactor, 'sizeFactor'),
+        showSurface: typeof showSurface === 'boolean' ? showSurface : defaults.showSurface,
+        surfaceAlpha: clamp(surfaceAlpha, 'surfaceAlpha'),
+        probeRadius: clamp(probeRadius, 'probeRadius'),
+        surfaceColoring: typeof surfaceColoring === 'string' &&
+            isSurfaceColoringId(surfaceColoring)
+            ? surfaceColoring
+            : defaults.surfaceColoring,
+        surfaceColor: hexColor(surfaceColor, defaults.surfaceColor),
+    };
+}
+/**
+ * Complete a partial tool selection.
+ * @param tools - The tools a site switched on or off.
+ * @returns Every tool, those not named left on.
+ */
+export function resolveMolecule3DTools(tools = {}) {
+    return { ...DEFAULT_MOLECULE_3D_TOOLS, ...tools };
+}
+function hexColor(value, fallback) {
+    return typeof value === 'string' && /^#[\da-f]{6}$/i.test(value)
+        ? value.toLowerCase()
+        : fallback;
+}
+function clamp(value, key) {
+    if (typeof value !== 'number' || !Number.isFinite(value)) {
+        return DEFAULT_MOLECULE_3D_SETTINGS[key];
+    }
+    const { minimum, maximum } = MOLECULE_3D_RANGES[key];
+    return Math.min(Math.max(value, minimum), maximum);
+}
+//# sourceMappingURL=settings.js.map

package/lib/molecule3d/core/settings.js.map

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package/lib/molecule3d/ui/Molecule3DExport.d.ts

@@ -0,0 +1,21 @@
+/**
+ * The export popover of the molecule viewer: the family's figure-saving panel,
+ * fed by a render of the WebGL scene rather than by the SVG on the page.
+ */
+import type { ReactElement } from 'react';
+import type { FigureFormat } from '../../download/core/downloadFigure.ts';
+import type { FigurePixels } from '../../download/core/figureScale.ts';
+/** Props of {@link Molecule3DExport}. */
+export interface Molecule3DExportProps {
+    /** Reads the size of the canvas on screen, when the popover opens. */
+    getSize: () => FigurePixels | null;
+    /** Writes the file. */
+    onExport: (format: FigureFormat, scale: number) => Promise<void>;
+}
+/**
+ * The export panel.
+ * @param props - See {@link Molecule3DExportProps}.
+ * @returns The panel.
+ */
+export declare function Molecule3DExport(props: Molecule3DExportProps): ReactElement;
+//# sourceMappingURL=Molecule3DExport.d.ts.map

package/lib/molecule3d/ui/Molecule3DExport.d.ts.map

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package/lib/molecule3d/ui/Molecule3DExport.js

@@ -0,0 +1,32 @@
+import { jsx as _jsx } from "react/jsx-runtime";
+import { useState } from 'react';
+import { DEFAULT_FIGURE_SCALE, FIGURE_SCALES, } from "../../download/core/figureScale.js";
+import { FigureDownloadPanel } from "../../download/ui/FigureDownloadPanel.js";
+/**
+ * The export panel.
+ * @param props - See {@link Molecule3DExportProps}.
+ * @returns The panel.
+ */
+export function Molecule3DExport(props) {
+    const { getSize, onExport } = props;
+    const [size] = useState(getSize);
+    const [format, setFormat] = useState('png');
+    const [scale, setScale] = useState(DEFAULT_FIGURE_SCALE);
+    const [failure, setFailure] = useState(null);
+    const [saving, setSaving] = useState(false);
+    async function save() {
+        setSaving(true);
+        try {
+            await onExport(format, scale);
+            setFailure(null);
+        }
+        catch (error) {
+            setFailure(error instanceof Error ? error.message : String(error));
+        }
+        finally {
+            setSaving(false);
+        }
+    }
+    return (_jsx(FigureDownloadPanel, { title: "Export image", format: format, scale: scale, scales: FIGURE_SCALES, size: size, failure: failure, saving: saving, rasterSvg: true, onFormatChange: setFormat, onScaleChange: setScale, onSave: () => void save() }));
+}
+//# sourceMappingURL=Molecule3DExport.js.map

package/lib/molecule3d/ui/Molecule3DExport.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Molecule3DExport.js","sourceRoot":"","sources":["../../../src/molecule3d/ui/Molecule3DExport.tsx"],"names":[],"mappings":";AAMA,OAAO,EAAE,QAAQ,EAAE,MAAM,OAAO,CAAC;AAIjC,OAAO,EACL,oBAAoB,EACpB,aAAa,GACd,MAAM,oCAAoC,CAAC;AAC5C,OAAO,EAAE,mBAAmB,EAAE,MAAM,0CAA2C,CAAC;AAUhF;;;;GAIG;AACH,MAAM,UAAU,gBAAgB,CAAC,KAA4B;IAC3D,MAAM,EAAE,OAAO,EAAE,QAAQ,EAAE,GAAG,KAAK,CAAC;IACpC,MAAM,CAAC,IAAI,CAAC,GAAG,QAAQ,CAAC,OAAO,CAAC,CAAC;IACjC,MAAM,CAAC,MAAM,EAAE,SAAS,CAAC,GAAG,QAAQ,CAAe,KAAK,CAAC,CAAC;IAC1D,MAAM,CAAC,KAAK,EAAE,QAAQ,CAAC,GAAG,QAAQ,CAAC,oBAAoB,CAAC,CAAC;IACzD,MAAM,CAAC,OAAO,EAAE,UAAU,CAAC,GAAG,QAAQ,CAAgB,IAAI,CAAC,CAAC;IAC5D,MAAM,CAAC,MAAM,EAAE,SAAS,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,CAAC;IAE5C,KAAK,UAAU,IAAI;QACjB,SAAS,CAAC,IAAI,CAAC,CAAC;QAChB,IAAI,CAAC;YACH,MAAM,QAAQ,CAAC,MAAM,EAAE,KAAK,CAAC,CAAC;YAC9B,UAAU,CAAC,IAAI,CAAC,CAAC;QACnB,CAAC;QAAC,OAAO,KAAK,EAAE,CAAC;YACf,UAAU,CAAC,KAAK,YAAY,KAAK,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC;QACrE,CAAC;gBAAS,CAAC;YACT,SAAS,CAAC,KAAK,CAAC,CAAC;QACnB,CAAC;IACH,CAAC;IAED,OAAO,CACL,KAAC,mBAAmB,IAClB,KAAK,EAAC,cAAc,EACpB,MAAM,EAAE,MAAM,EACd,KAAK,EAAE,KAAK,EACZ,MAAM,EAAE,aAAa,EACrB,IAAI,EAAE,IAAI,EACV,OAAO,EAAE,OAAO,EAChB,MAAM,EAAE,MAAM,EACd,SAAS,QACT,cAAc,EAAE,SAAS,EACzB,aAAa,EAAE,QAAQ,EACvB,MAAM,EAAE,GAAG,EAAE,CAAC,KAAK,IAAI,EAAE,GACzB,CACH,CAAC;AACJ,CAAC"}

package/lib/molecule3d/ui/Molecule3DHelp.d.ts

@@ -0,0 +1,11 @@
+/**
+ * What the mouse and the keyboard do on the molecule canvas, shown in the
+ * toolbar's help popover.
+ */
+import type { ReactElement } from 'react';
+/**
+ * The help panel.
+ * @returns The panel.
+ */
+export declare function Molecule3DHelp(): ReactElement;
+//# sourceMappingURL=Molecule3DHelp.d.ts.map

package/lib/molecule3d/ui/Molecule3DHelp.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"Molecule3DHelp.d.ts","sourceRoot":"","sources":["../../../src/molecule3d/ui/Molecule3DHelp.tsx"],"names":[],"mappings":"AAAA;;;GAGG;AAGH,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAKzD;;;GAGG;AACH,wBAAgB,cAAc,IAAI,YAAY,CA2B7C"}

package/lib/molecule3d/ui/Molecule3DHelp.js

@@ -0,0 +1,43 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+/**
+ * What the mouse and the keyboard do on the molecule canvas, shown in the
+ * toolbar's help popover.
+ */
+import { Classes } from '@blueprintjs/core';
+import { MOLECULE_3D_GESTURES } from "../core/gestures.js";
+/**
+ * The help panel.
+ * @returns The panel.
+ */
+export function Molecule3DHelp() {
+    return (_jsxs("div", { style: PANEL_STYLE, "data-testid": "molecule3d-help", children: [_jsx("div", { style: GRID_STYLE, children: MOLECULE_3D_GESTURES.map(({ input, action }) => (_jsxs("div", { style: ROW_STYLE, children: [_jsx("span", { style: INPUT_STYLE, children: input.map((part) => typeof part === 'string' ? (_jsx("span", { children: part }, part)) : (_jsx("kbd", { className: Classes.KEY, children: part.key }, part.key))) }), _jsx("span", { children: action })] }, `${inputText(input)} ${action}`))) }), _jsx("p", { className: Classes.TEXT_MUTED, style: NOTE_STYLE, children: "Keys act while the pointer is over the molecule. On a Mac, Ctrl is the Control key, not \u2318. With a measuring tool on, a click picks an atom." })] }));
+}
+function inputText(input) {
+    return input
+        .map((part) => (typeof part === 'string' ? part : part.key))
+        .join(' ');
+}
+const PANEL_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 10,
+    width: 360,
+    padding: 12,
+    fontSize: 12,
+};
+const GRID_STYLE = {
+    display: 'grid',
+    gridTemplateColumns: 'max-content minmax(0, 1fr)',
+    alignItems: 'center',
+    columnGap: 12,
+    rowGap: 6,
+};
+const ROW_STYLE = { display: 'contents' };
+const INPUT_STYLE = {
+    display: 'flex',
+    alignItems: 'center',
+    gap: 4,
+    whiteSpace: 'nowrap',
+};
+const NOTE_STYLE = { margin: 0 };
+//# sourceMappingURL=Molecule3DHelp.js.map

package/lib/molecule3d/ui/Molecule3DHelp.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Molecule3DHelp.js","sourceRoot":"","sources":["../../../src/molecule3d/ui/Molecule3DHelp.tsx"],"names":[],"mappings":";AAAA;;;GAGG;AAEH,OAAO,EAAE,OAAO,EAAE,MAAM,mBAAmB,CAAC;AAI5C,OAAO,EAAE,oBAAoB,EAAE,MAAM,qBAAqB,CAAC;AAE3D;;;GAGG;AACH,MAAM,UAAU,cAAc;IAC5B,OAAO,CACL,eAAK,KAAK,EAAE,WAAW,iBAAc,iBAAiB,aACpD,cAAK,KAAK,EAAE,UAAU,YACnB,oBAAoB,CAAC,GAAG,CAAC,CAAC,EAAE,KAAK,EAAE,MAAM,EAAE,EAAE,EAAE,CAAC,CAC/C,eAA2C,KAAK,EAAE,SAAS,aACzD,eAAM,KAAK,EAAE,WAAW,YACrB,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAClB,OAAO,IAAI,KAAK,QAAQ,CAAC,CAAC,CAAC,CACzB,yBAAkB,IAAI,IAAX,IAAI,CAAe,CAC/B,CAAC,CAAC,CAAC,CACF,cAAoB,SAAS,EAAE,OAAO,CAAC,GAAG,YACvC,IAAI,CAAC,GAAG,IADD,IAAI,CAAC,GAAG,CAEZ,CACP,CACF,GACI,EACP,yBAAO,MAAM,GAAQ,KAZb,GAAG,SAAS,CAAC,KAAK,CAAC,IAAI,MAAM,EAAE,CAanC,CACP,CAAC,GACE,EACN,YAAG,SAAS,EAAE,OAAO,CAAC,UAAU,EAAE,KAAK,EAAE,UAAU,iKAG/C,IACA,CACP,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,KAAiC;IAClD,OAAO,KAAK;SACT,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC,OAAO,IAAI,KAAK,QAAQ,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;SAC3D,IAAI,CAAC,GAAG,CAAC,CAAC;AACf,CAAC;AAED,MAAM,WAAW,GAAkB;IACjC,OAAO,EAAE,MAAM;IACf,aAAa,EAAE,QAAQ;IACvB,GAAG,EAAE,EAAE;IACP,KAAK,EAAE,GAAG;IACV,OAAO,EAAE,EAAE;IACX,QAAQ,EAAE,EAAE;CACb,CAAC;AAEF,MAAM,UAAU,GAAkB;IAChC,OAAO,EAAE,MAAM;IACf,mBAAmB,EAAE,4BAA4B;IACjD,UAAU,EAAE,QAAQ;IACpB,SAAS,EAAE,EAAE;IACb,MAAM,EAAE,CAAC;CACV,CAAC;AAEF,MAAM,SAAS,GAAkB,EAAE,OAAO,EAAE,UAAU,EAAE,CAAC;AAEzD,MAAM,WAAW,GAAkB;IACjC,OAAO,EAAE,MAAM;IACf,UAAU,EAAE,QAAQ;IACpB,GAAG,EAAE,CAAC;IACN,UAAU,EAAE,QAAQ;CACrB,CAAC;AAEF,MAAM,UAAU,GAAkB,EAAE,MAAM,EAAE,CAAC,EAAE,CAAC"}

package/lib/molecule3d/ui/Molecule3DOptions.d.ts

@@ -0,0 +1,21 @@
+/**
+ * The display options of the molecule viewer, shown in the toolbar's popover:
+ * the representation, the size, and the surface's opacity, solvent probe and
+ * colours.
+ */
+import type { ReactElement } from 'react';
+import type { Molecule3DSettings } from '../core/settings.ts';
+/** Props of {@link Molecule3DOptions}. */
+export interface Molecule3DOptionsProps {
+    settings: Molecule3DSettings;
+    onChange: (settings: Molecule3DSettings) => void;
+    /** Topological polar surface area in Ų, or `null` when unknown. */
+    polarSurfaceArea: number | null;
+}
+/**
+ * The options panel.
+ * @param props - See {@link Molecule3DOptionsProps}.
+ * @returns The panel.
+ */
+export declare function Molecule3DOptions(props: Molecule3DOptionsProps): ReactElement;
+//# sourceMappingURL=Molecule3DOptions.d.ts.map

package/lib/molecule3d/ui/Molecule3DOptions.d.ts.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/Molecule3DOptions.js

@@ -0,0 +1,65 @@
+import { jsx as _jsx, jsxs as _jsxs, Fragment as _Fragment } from "react/jsx-runtime";
+/**
+ * The display options of the molecule viewer, shown in the toolbar's popover:
+ * the representation, the size, and the surface's opacity, solvent probe and
+ * colours.
+ */
+import { SegmentedControl, Slider } from '@blueprintjs/core';
+import { formatDecimal } from "../../format/core/numbers.js";
+import { MOLECULE_3D_RANGES, REPRESENTATIONS, REPRESENTATION_LABELS, isRepresentationId, } from "../core/settings.js";
+import { Molecule3DSurfaceColors } from "./Molecule3DSurfaceColors.js";
+/**
+ * The options panel.
+ * @param props - See {@link Molecule3DOptionsProps}.
+ * @returns The panel.
+ */
+export function Molecule3DOptions(props) {
+    const { settings, onChange, polarSurfaceArea } = props;
+    return (_jsxs("div", { style: PANEL_STYLE, children: [_jsx(SegmentedControl, { fill: true, size: "small", intent: "primary", options: REPRESENTATION_OPTIONS, value: settings.representation, onValueChange: (value) => {
+                    if (isRepresentationId(value)) {
+                        onChange({ ...settings, representation: value });
+                    }
+                } }), _jsxs("div", { style: GRID_STYLE, children: [_jsx(SliderRow, { label: "Size", range: MOLECULE_3D_RANGES.sizeFactor, digits: 1, value: settings.sizeFactor, testId: "molecule3d-size-value", onChange: (sizeFactor) => {
+                            onChange({ ...settings, sizeFactor });
+                        } }), _jsx(SliderRow, { label: "Surface opacity", range: MOLECULE_3D_RANGES.surfaceAlpha, digits: 2, value: settings.surfaceAlpha, disabled: !settings.showSurface, testId: "molecule3d-opacity-value", onChange: (surfaceAlpha) => {
+                            onChange({ ...settings, surfaceAlpha });
+                        } }), _jsx(SliderRow, { label: "Solvent probe [\u00C5]", title: PROBE_HELP, range: MOLECULE_3D_RANGES.probeRadius, digits: 1, value: settings.probeRadius, disabled: !settings.showSurface, testId: "molecule3d-probe-value", onChange: (probeRadius) => {
+                            onChange({ ...settings, probeRadius });
+                        } })] }), _jsx(Molecule3DSurfaceColors, { settings: settings, onChange: onChange, polarSurfaceArea: polarSurfaceArea })] }));
+}
+/**
+ * Label, slider and value as three grid cells; tick labels would collide.
+ * @param props - See {@link SliderRowProps}.
+ * @returns The three cells.
+ */
+function SliderRow(props) {
+    return (_jsxs(_Fragment, { children: [_jsx("span", { style: LABEL_STYLE, title: props.title, children: props.label }), _jsx("span", { style: SLIDER_STYLE, children: _jsx(Slider, { min: props.range.minimum, max: props.range.maximum, stepSize: props.range.step, labelRenderer: false, disabled: props.disabled, value: props.value, onChange: props.onChange }) }), _jsx("span", { style: VALUE_STYLE, "data-testid": props.testId, children: formatDecimal(props.value, props.digits) })] }));
+}
+const REPRESENTATION_OPTIONS = REPRESENTATIONS.map((representation) => ({
+    value: representation,
+    label: REPRESENTATION_LABELS[representation],
+}));
+const PROBE_HELP = 'Radius of the solvent sphere rolled over the atoms. 1.4 Å is a water molecule; a larger probe smooths the surface and closes the narrow pockets.';
+const PANEL_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 10,
+    width: 300,
+    padding: 12,
+};
+const GRID_STYLE = {
+    display: 'grid',
+    gridTemplateColumns: 'max-content minmax(0, 1fr) 3em',
+    alignItems: 'center',
+    columnGap: 10,
+    rowGap: 6,
+};
+const LABEL_STYLE = { fontSize: 12 };
+/** Room on both sides, so the handle is never clipped at either end. */
+const SLIDER_STYLE = { display: 'block', paddingInline: 8 };
+const VALUE_STYLE = {
+    fontSize: 12,
+    fontVariantNumeric: 'tabular-nums',
+    textAlign: 'right',
+};
+//# sourceMappingURL=Molecule3DOptions.js.map

package/lib/molecule3d/ui/Molecule3DOptions.js.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/Molecule3DSurfaceColors.d.ts

@@ -0,0 +1,21 @@
+/**
+ * The colour section of the options popover: how the surface is coloured, its
+ * colour in uniform mode, and the legend and polar surface area in polarity
+ * mode.
+ */
+import type { ReactElement } from 'react';
+import type { Molecule3DSettings } from '../core/settings.ts';
+/** Props of {@link Molecule3DSurfaceColors}. */
+export interface Molecule3DSurfaceColorsProps {
+    settings: Molecule3DSettings;
+    onChange: (settings: Molecule3DSettings) => void;
+    /** Topological polar surface area in Ų, or `null` when unknown. */
+    polarSurfaceArea: number | null;
+}
+/**
+ * The surface colour controls.
+ * @param props - See {@link Molecule3DSurfaceColorsProps}.
+ * @returns The section.
+ */
+export declare function Molecule3DSurfaceColors(props: Molecule3DSurfaceColorsProps): ReactElement;
+//# sourceMappingURL=Molecule3DSurfaceColors.d.ts.map

package/lib/molecule3d/ui/Molecule3DSurfaceColors.d.ts.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/Molecule3DSurfaceColors.js

@@ -0,0 +1,69 @@
+import { jsx as _jsx, jsxs as _jsxs, Fragment as _Fragment } from "react/jsx-runtime";
+/**
+ * The colour section of the options popover: how the surface is coloured, its
+ * colour in uniform mode, and the legend and polar surface area in polarity
+ * mode.
+ */
+import { SegmentedControl } from '@blueprintjs/core';
+import { ColorPickerDropdown } from 'react-science/ui';
+import { formatDecimal } from "../../format/core/numbers.js";
+import { SURFACE_CHARGE_COLORS, SURFACE_COLORINGS, SURFACE_COLORING_LABELS, isSurfaceColoringId, } from "../core/settings.js";
+/**
+ * The surface colour controls.
+ * @param props - See {@link Molecule3DSurfaceColorsProps}.
+ * @returns The section.
+ */
+export function Molecule3DSurfaceColors(props) {
+    const { settings, onChange, polarSurfaceArea } = props;
+    const disabled = !settings.showSurface;
+    const { surfaceColoring, surfaceColor } = settings;
+    return (_jsxs("div", { style: SECTION_STYLE, children: [_jsx("span", { style: LABEL_STYLE, children: "Surface colour" }), _jsx(SegmentedControl, { fill: true, size: "small", disabled: disabled, options: COLORING_OPTIONS, value: surfaceColoring, onValueChange: (value) => {
+                    if (isSurfaceColoringId(value)) {
+                        onChange({ ...settings, surfaceColoring: value });
+                    }
+                } }), surfaceColoring === 'uniform' && (_jsxs("span", { style: ROW_STYLE, children: [_jsx("span", { style: LABEL_STYLE, children: "Colour" }), disabled ? (_jsx("span", { style: { ...SWATCH_STYLE, background: surfaceColor } })) : (_jsx("span", { style: PICKER_STYLE, "data-testid": "molecule3d-surface-color", children: _jsx(ColorPickerDropdown, { color: { hex: surfaceColor }, disableAlpha: true, onChange: (result) => {
+                                onChange({ ...settings, surfaceColor: result.hex });
+                            } }) }))] })), surfaceColoring === 'polarity' && (_jsxs(_Fragment, { children: [_jsxs("span", { style: ROW_STYLE, "data-testid": "molecule3d-polarity-legend", children: [_jsx(LegendItem, { color: SURFACE_CHARGE_COLORS.positive, label: "\u03B4+" }), _jsx(LegendItem, { color: SURFACE_CHARGE_COLORS.negative, label: "\u03B4\u2212" }), _jsx(LegendItem, { color: SURFACE_CHARGE_COLORS.neutral, label: "neutral" })] }), _jsxs("span", { style: LABEL_STYLE, title: TPSA_HELP, "data-testid": "molecule3d-tpsa-value", children: ["TPSA:", ' ', polarSurfaceArea === null
+                                ? '—'
+                                : `${formatDecimal(polarSurfaceArea, 1)} Ų`] })] }))] }));
+}
+function LegendItem(props) {
+    return (_jsxs("span", { style: LEGEND_ITEM_STYLE, children: [_jsx("span", { style: { ...LEGEND_SWATCH_STYLE, background: props.color } }), _jsx("span", { style: LABEL_STYLE, children: props.label })] }));
+}
+const COLORING_OPTIONS = SURFACE_COLORINGS.map((coloring) => ({
+    value: coloring,
+    label: SURFACE_COLORING_LABELS[coloring],
+}));
+const TPSA_HELP = 'Topological polar surface area (Ertl): the area contributed by nitrogen, oxygen and their hydrogens, computed from the structure by openchemlib. It does not depend on the conformer or the probe.';
+const SECTION_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 6,
+};
+const ROW_STYLE = {
+    display: 'flex',
+    flexWrap: 'wrap',
+    alignItems: 'center',
+    gap: 12,
+};
+const LABEL_STYLE = { fontSize: 12 };
+const PICKER_STYLE = { display: 'inline-block', width: 40 };
+const SWATCH_STYLE = {
+    display: 'inline-block',
+    width: 40,
+    height: 30,
+    borderRadius: 3,
+    opacity: 0.5,
+};
+const LEGEND_ITEM_STYLE = {
+    display: 'inline-flex',
+    alignItems: 'center',
+    gap: 4,
+};
+const LEGEND_SWATCH_STYLE = {
+    display: 'inline-block',
+    width: 12,
+    height: 12,
+    borderRadius: 2,
+};
+//# sourceMappingURL=Molecule3DSurfaceColors.js.map

package/lib/molecule3d/ui/Molecule3DSurfaceColors.js.map

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package/lib/molecule3d/ui/Molecule3DToolbar.d.ts

@@ -0,0 +1,33 @@
+/**
+ * The toolbars floating over the molecule canvas: the view — reset, spin,
+ * surface, and the options, export and help popovers — in one vertical
+ * react-science `Toolbar`, and the measuring tools with their own clear button
+ * in a second one under it.
+ */
+import type { ReactElement } from 'react';
+import type { MeasurementKind } from '../core/measurement.ts';
+import type { Molecule3DTools } from '../core/settings.ts';
+/** Props of {@link Molecule3DToolbar}. */
+export interface Molecule3DToolbarProps {
+    tools: Molecule3DTools;
+    measureKind: MeasurementKind | null;
+    onMeasureKindChange: (kind: MeasurementKind | null) => void;
+    measurementCount: number;
+    onClearMeasurements: () => void;
+    spinning: boolean;
+    onSpinningChange: (spinning: boolean) => void;
+    showSurface: boolean;
+    onShowSurfaceChange: (showSurface: boolean) => void;
+    onResetView: () => void;
+    /** Content of the options popover. */
+    options: ReactElement;
+    /** Content of the export popover. */
+    exportPanel: ReactElement;
+}
+/**
+ * The two toolbars; either is left out when none of its tools is on.
+ * @param props - See {@link Molecule3DToolbarProps}.
+ * @returns The toolbars, stacked.
+ */
+export declare function Molecule3DToolbar(props: Molecule3DToolbarProps): ReactElement;
+//# sourceMappingURL=Molecule3DToolbar.d.ts.map

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