react-cheminfo 0.39.1 → 0.40.1

package/src/molstar/core/plugin.ts

@@ -0,0 +1,162 @@
+/**
+ * Lifecycle of one headless molstar canvas: created now, disposed whenever,
+ * every call queued behind initialisation.
+ *
+ * The constructor is **synchronous** on purpose. React 19 runs an effect, its
+ * cleanup and the effect again on every mount in development, so an `await`ed
+ * constructor hands the cleanup nothing to dispose and leaks a WebGL context
+ * per mount — browsers drop the oldest after about sixteen, and the viewer
+ * silently goes blank. Returning the handle immediately means `dispose()` can
+ * always be called, even before initialisation has finished; the work is queued
+ * behind `ready`.
+ *
+ * molstar's own UI is never mounted: every control on our sites is ours.
+ */
+
+import { PluginViewModel } from 'molstar/lib/extensions/plugin/view-model.js';
+import type { PluginContext } from 'molstar/lib/mol-plugin/context.js';
+import type { PluginSpec } from 'molstar/lib/mol-plugin/spec.js';
+// Lowercased on import: it is a factory, not a constructor.
+import { DefaultPluginSpec as defaultPluginSpec } from 'molstar/lib/mol-plugin/spec.js';
+import { Color } from 'molstar/lib/mol-util/color/color.js';
+
+/** Settings fixed for the life of a plugin. */
+export interface MolstarPluginOptions {
+  /**
+   * Scene background, as `#rrggbb`. A WebGL clear colour, so it cannot be a CSS
+   * custom property.
+   * @default '#ffffff'
+   */
+  background?: string;
+  /**
+   * How long molstar animates a reframe it decided on itself; 0 jumps.
+   *
+   * Replacing a scene commits several times — the old drawing is deleted, the
+   * new one added — and molstar glides the camera on each, so the model appears
+   * to drift into place. Reframing is right; animating it between two unrelated
+   * scenes is not.
+   * @default molstar's own 250 ms
+   */
+  cameraResetDurationMilliseconds?: number;
+  /**
+   * The last word on the spec, applied over everything above: a site that needs
+   * a behaviour dropped, a marking colour or a renderer setting of its own
+   * passes it here rather than mounting its own view model.
+   */
+  spec?: (spec: PluginSpec) => PluginSpec;
+}
+
+/** One molstar canvas, and the queue everything drawn on it goes through. */
+export class MolstarPlugin {
+  readonly #model: PluginViewModel;
+  #disposed = false;
+
+  /** Resolves once the canvas exists; every call awaits it internally. */
+  readonly ready: Promise<void>;
+
+  /**
+   * Mount a canvas in `container` and start initialising it.
+   * @param container - An element with `position: relative`; molstar inserts
+   * its own canvas into it.
+   * @param options - See {@link MolstarPluginOptions}.
+   */
+  constructor(container: HTMLElement, options: MolstarPluginOptions = {}) {
+    const {
+      background = '#ffffff', // tokens-ok: a WebGL clear colour
+      cameraResetDurationMilliseconds,
+      spec: refine,
+    } = options;
+    const base = defaultPluginSpec();
+    const spec: PluginSpec = {
+      ...base,
+      canvas3d: {
+        ...base.canvas3d,
+        renderer: { backgroundColor: Color.fromHexStyle(background) },
+        // A scene is read from its own shape, never from the world axes.
+        camera: { helper: { axes: { name: 'off', params: {} } } },
+        ...(cameraResetDurationMilliseconds === undefined
+          ? {}
+          : { cameraResetDurationMs: cameraResetDurationMilliseconds }),
+      },
+    };
+    this.#model = new PluginViewModel({
+      spec: refine === undefined ? spec : refine(spec),
+    });
+    this.#model.mount(container);
+    this.ready = this.#model.initialized;
+  }
+
+  /**
+   * Whether {@link dispose} has been called.
+   * @returns True once the canvas has been torn down.
+   */
+  get disposed(): boolean {
+    return this.#disposed;
+  }
+
+  /**
+   * Wait for initialisation, then run `action` on the plugin.
+   * @param action - What to do with the molstar context.
+   * @returns What `action` returned, or `undefined` once the plugin has been
+   * disposed — before the call or while `action` was still running. An
+   * initialisation failure, and anything `action` throws while the plugin is
+   * alive, still reach the caller.
+   */
+  async run<Result>(
+    action: (plugin: PluginContext) => Result | Promise<Result>,
+  ): Promise<Result | undefined> {
+    if (this.#disposed) return undefined;
+    await this.ready;
+    if (this.#disposed) return undefined;
+    try {
+      return await action(this.#model.plugin);
+    } catch (error) {
+      if (this.#disposed) return undefined;
+      throw error;
+    }
+  }
+
+  /**
+   * Start a subscription once the plugin exists.
+   * @param start - Subscribes, and returns its own unsubscribe function.
+   * @returns A function that stops the subscription, or stops it from ever
+   * starting; safe to call at any time.
+   */
+  subscribe(start: (plugin: PluginContext) => () => void): () => void {
+    let stop: (() => void) | null = null;
+    let cancelled = false;
+    void this.run((plugin) => {
+      if (cancelled) return;
+      stop = start(plugin);
+    });
+    return () => {
+      cancelled = true;
+      stop?.();
+      stop = null;
+    };
+  }
+
+  /** Re-read the container's size. Call from a `ResizeObserver`. */
+  handleResize(): void {
+    if (this.#disposed) return;
+    this.#model.plugin.handleResize();
+  }
+
+  /**
+   * Tear the canvas down and release its WebGL context. Idempotent, and safe to
+   * call before initialisation has finished.
+   */
+  dispose(): void {
+    if (this.#disposed) return;
+    this.#disposed = true;
+    // `mount` creates the canvas synchronously, so the context exists even when
+    // initialisation went on to fail; releasing it is what stops the browser
+    // dropping an older viewer's. A rejected `ready` must not escape here
+    // either — nobody is left to handle it.
+    void this.ready
+      .catch(() => undefined)
+      .then(() => {
+        this.#model.plugin.dispose();
+      });
+  }
+}

package/src/structure/ui/ConformerTable.tsx

@@ -78,6 +78,14 @@ export interface ConformerTableProps {
    * @default undefined — every column keeps its own
    */
   columnLabels?: Partial<Record<ConformerColumn, string>>;
+  /**
+   * Whether the energies on screen are expected to be replaced — a force
+   * field's numbers while a better method is still working on the set. They
+   * are then drawn muted, so a reader can tell at a glance which of the two
+   * rankings they are looking at.
+   * @default false
+   */
+  provisional?: boolean;
 }
 
 /**
@@ -102,6 +110,7 @@ export function ConformerTable(
     label = 'Conformers, most stable first',
     rowName = String,
     columnLabels,
+    provisional = false,
   } = props;
 
   const bodyRef = useRef<HTMLTableSectionElement>(null);
@@ -208,7 +217,7 @@ export function ConformerTable(
                   <ClickToCopy
                     key={column}
                     as="td"
-                    style={cellStyle(column)}
+                    style={cellStyle(column, provisional)}
                     value={content}
                     label={COPY_LABELS[column]}
                     testId={CELL_TEST_IDS[column]}
@@ -218,7 +227,7 @@ export function ConformerTable(
                 ) : (
                   <td
                     key={column}
-                    style={cellStyle(column)}
+                    style={cellStyle(column, provisional)}
                     data-testid={CELL_TEST_IDS[column]}
                   >
                     {content}
@@ -360,8 +369,24 @@ function headerStyle(column: ConformerColumn): CSSProperties | undefined {
   return NUMERIC_CONFORMER_COLUMNS.has(column) ? numericStyle : undefined;
 }
 
-function cellStyle(column: ConformerColumn): CSSProperties | undefined {
-  return NUMERIC_CONFORMER_COLUMNS.has(column) ? numericStyle : undefined;
+/**
+ * A cell's own style: numbers are right-aligned and tabular, and every cell a
+ * better method will restate is muted while it works. The rank is not one of
+ * them — it names the row rather than measuring it, and it is what a reader
+ * follows as the order changes under them.
+ * @param column - The column the cell is in.
+ * @param provisional - Whether the energies are still expected to change.
+ * @returns The cell's inline style, or `undefined` when it needs none.
+ */
+function cellStyle(
+  column: ConformerColumn,
+  provisional: boolean,
+): CSSProperties | undefined {
+  const numeric = NUMERIC_CONFORMER_COLUMNS.has(column);
+  if (!provisional || column === 'id') {
+    return numeric ? numericStyle : undefined;
+  }
+  return numeric ? provisionalNumericStyle : provisionalStyle;
 }
 
 const tableStyle = { width: '100%' } as const satisfies CSSProperties;
@@ -371,6 +396,15 @@ const numericStyle = {
   fontVariantNumeric: 'tabular-nums',
 } as const satisfies CSSProperties;
 
+const provisionalStyle = {
+  color: 'var(--text-muted)',
+} as const satisfies CSSProperties;
+
+const provisionalNumericStyle = {
+  ...numericStyle,
+  ...provisionalStyle,
+} as const satisfies CSSProperties;
+
 /**
  * The selected row is tinted with the site's own accent, so the table belongs
  * to whichever site draws it; a row is a pointer only where a click does

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

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

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

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

@@ -1,17 +0,0 @@
-/**
- * How the molecule viewer configures molstar: the plugin spec it mounts with.
- *
- * molstar's own UI is not mounted — every control is the component's — and the
- * axes helper is off, since a molecule is read from its own shape rather than
- * from the world axes.
- */
-import { PluginViewModel } from 'molstar/lib/extensions/plugin/view-model.js';
-/**
- * Build a view model for one canvas and mount it.
- * @param container - A positioned element; molstar inserts its canvas into it.
- * @param background - Scene background as `#rrggbb`; a WebGL clear colour, so
- * it cannot be a CSS custom property.
- * @returns The mounted view model, still initialising.
- */
-export declare function mountMolecule3DPlugin(container: HTMLElement, background: string): PluginViewModel;
-//# sourceMappingURL=viewerSpec.d.ts.map

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

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package/lib/molecule3d/ui/viewerSpec.js

@@ -1,34 +0,0 @@
-/**
- * How the molecule viewer configures molstar: the plugin spec it mounts with.
- *
- * molstar's own UI is not mounted — every control is the component's — and the
- * axes helper is off, since a molecule is read from its own shape rather than
- * from the world axes.
- */
-import { PluginViewModel } from 'molstar/lib/extensions/plugin/view-model.js';
-// Lowercased on import: it is a factory, not a constructor.
-import { DefaultPluginSpec as defaultPluginSpec } from 'molstar/lib/mol-plugin/spec.js';
-import { Color } from 'molstar/lib/mol-util/color/color.js';
-/**
- * Build a view model for one canvas and mount it.
- * @param container - A positioned element; molstar inserts its canvas into it.
- * @param background - Scene background as `#rrggbb`; a WebGL clear colour, so
- * it cannot be a CSS custom property.
- * @returns The mounted view model, still initialising.
- */
-export function mountMolecule3DPlugin(container, background) {
-    const spec = defaultPluginSpec();
-    const model = new PluginViewModel({
-        spec: {
-            ...spec,
-            canvas3d: {
-                ...spec.canvas3d,
-                renderer: { backgroundColor: Color.fromHexStyle(background) },
-                camera: { helper: { axes: { name: 'off', params: {} } } },
-            },
-        },
-    });
-    model.mount(container);
-    return model;
-}
-//# sourceMappingURL=viewerSpec.js.map

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

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package/src/molecule3d/ui/viewerSpec.ts

@@ -1,38 +0,0 @@
-/**
- * How the molecule viewer configures molstar: the plugin spec it mounts with.
- *
- * molstar's own UI is not mounted — every control is the component's — and the
- * axes helper is off, since a molecule is read from its own shape rather than
- * from the world axes.
- */
-
-import { PluginViewModel } from 'molstar/lib/extensions/plugin/view-model.js';
-// Lowercased on import: it is a factory, not a constructor.
-import { DefaultPluginSpec as defaultPluginSpec } from 'molstar/lib/mol-plugin/spec.js';
-import { Color } from 'molstar/lib/mol-util/color/color.js';
-
-/**
- * Build a view model for one canvas and mount it.
- * @param container - A positioned element; molstar inserts its canvas into it.
- * @param background - Scene background as `#rrggbb`; a WebGL clear colour, so
- * it cannot be a CSS custom property.
- * @returns The mounted view model, still initialising.
- */
-export function mountMolecule3DPlugin(
-  container: HTMLElement,
-  background: string,
-): PluginViewModel {
-  const spec = defaultPluginSpec();
-  const model = new PluginViewModel({
-    spec: {
-      ...spec,
-      canvas3d: {
-        ...spec.canvas3d,
-        renderer: { backgroundColor: Color.fromHexStyle(background) },
-        camera: { helper: { axes: { name: 'off', params: {} } } },
-      },
-    },
-  });
-  model.mount(container);
-  return model;
-}