react-cheminfo 0.66.0 → 0.68.0

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

@@ -17,6 +17,12 @@ export interface Molecule3DViewerOptions {
      * @default undefined
      */
     onMeasure?: (measurement: Measurement) => void;
+    /**
+     * Called with how many frames the file on screen holds, each time a file is
+     * drawn, and with 0 once the scene is emptied.
+     * @default undefined
+     */
+    onFrameCountChange?: (frameCount: number) => void;
 }
 /** How to draw the model. */
 export interface MoleculeStyle {

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

@@ -1 +1 @@
-{"version":3,"file":"viewerTypes.d.ts","sourceRoot":"","sources":["../../../src/molecule3d/ui/viewerTypes.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,wBAAwB,CAAC;AAC1D,OAAO,KAAK,EAAE,gBAAgB,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AAE/E,+CAA+C;AAC/C,MAAM,WAAW,uBAAuB;IACtC;;;;OAIG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;OAGG;IACH,SAAS,CAAC,EAAE,CAAC,WAAW,EAAE,WAAW,KAAK,IAAI,CAAC;CAChD;AAED,6BAA6B;AAC7B,MAAM,WAAW,aAAa;IAC5B;;;OAGG;IACH,cAAc,CAAC,EAAE,gBAAgB,CAAC;IAClC;;;OAGG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;CACrB;AAED,yCAAyC;AACzC,MAAM,WAAW,YAAY;IAC3B;;;OAGG;IACH,WAAW,CAAC,EAAE,MAAM,CAAC;IACrB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,QAAQ,CAAC,EAAE,iBAAiB,CAAC;IAC7B;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;CAChB"}
+{"version":3,"file":"viewerTypes.d.ts","sourceRoot":"","sources":["../../../src/molecule3d/ui/viewerTypes.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,wBAAwB,CAAC;AAC1D,OAAO,KAAK,EAAE,gBAAgB,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AAE/E,+CAA+C;AAC/C,MAAM,WAAW,uBAAuB;IACtC;;;;OAIG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;OAGG;IACH,SAAS,CAAC,EAAE,CAAC,WAAW,EAAE,WAAW,KAAK,IAAI,CAAC;IAC/C;;;;OAIG;IACH,kBAAkB,CAAC,EAAE,CAAC,UAAU,EAAE,MAAM,KAAK,IAAI,CAAC;CACnD;AAED,6BAA6B;AAC7B,MAAM,WAAW,aAAa;IAC5B;;;OAGG;IACH,cAAc,CAAC,EAAE,gBAAgB,CAAC;IAClC;;;OAGG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;CACrB;AAED,yCAAyC;AACzC,MAAM,WAAW,YAAY;IAC3B;;;OAGG;IACH,WAAW,CAAC,EAAE,MAAM,CAAC;IACrB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,QAAQ,CAAC,EAAE,iBAAiB,CAAC;IAC7B;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;CAChB"}

package/lib/molstar/core/captureScene.d.ts

@@ -1,5 +1,6 @@
 /**
- * A picture of the scene, rendered off screen at a size of its own.
+ * A picture of the scene, rendered off screen at a size of its own — one
+ * frame, or every frame of the trajectory on screen.
  */
 import type { PluginContext } from 'molstar/lib/mol-plugin/context.js';
 import type { ImageSize } from '../../molecule3d/core/exportImage.ts';
@@ -11,4 +12,21 @@ import type { ImageSize } from '../../molecule3d/core/exportImage.ts';
  * @throws {Error} When the plugin has no screenshot helper.
  */
 export declare function captureScene(plugin: PluginContext, size: ImageSize): Promise<string>;
+/** How a series of frames is played, so it can be resumed once captured. */
+export interface FramePlayback {
+    playing: boolean;
+    framesPerSecond: number;
+}
+/**
+ * Render every frame of the trajectory on screen, in order, as the scene shows
+ * it: the model, its surface and the measurements over it, each at that frame.
+ * The animation is stopped while the frames are taken and resumed afterwards,
+ * and the scene is left on the frame it showed.
+ * @param plugin - The molstar context.
+ * @param size - Pixel size of each picture.
+ * @param playback - What to resume once the frames are taken.
+ * @returns One picture per frame; a scene of one model gives one.
+ * @throws {Error} When the plugin has no screenshot helper.
+ */
+export declare function captureFrames(plugin: PluginContext, size: ImageSize, playback: FramePlayback): Promise<ImageData[]>;
 //# sourceMappingURL=captureScene.d.ts.map

package/lib/molstar/core/captureScene.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"captureScene.d.ts","sourceRoot":"","sources":["../../../src/molstar/core/captureScene.ts"],"names":[],"mappings":"AAAA;;GAEG;AAEH,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAEvE,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,sCAAsC,CAAC;AAEtE;;;;;;GAMG;AACH,wBAAsB,YAAY,CAChC,MAAM,EAAE,aAAa,EACrB,IAAI,EAAE,SAAS,GACd,OAAO,CAAC,MAAM,CAAC,CAYjB"}
+{"version":3,"file":"captureScene.d.ts","sourceRoot":"","sources":["../../../src/molstar/core/captureScene.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAIvE,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,sCAAsC,CAAC;AAUtE;;;;;;GAMG;AACH,wBAAsB,YAAY,CAChC,MAAM,EAAE,aAAa,EACrB,IAAI,EAAE,SAAS,GACd,OAAO,CAAC,MAAM,CAAC,CAEjB;AAED,4EAA4E;AAC5E,MAAM,WAAW,aAAa;IAC5B,OAAO,EAAE,OAAO,CAAC;IACjB,eAAe,EAAE,MAAM,CAAC;CACzB;AAED;;;;;;;;;;GAUG;AACH,wBAAsB,aAAa,CACjC,MAAM,EAAE,aAAa,EACrB,IAAI,EAAE,SAAS,EACf,QAAQ,EAAE,aAAa,GACtB,OAAO,CAAC,SAAS,EAAE,CAAC,CAkCtB"}

package/lib/molstar/core/captureScene.js

@@ -1,6 +1,9 @@
 /**
- * A picture of the scene, rendered off screen at a size of its own.
+ * A picture of the scene, rendered off screen at a size of its own — one
+ * frame, or every frame of the trajectory on screen.
  */
+import { Task } from 'molstar/lib/mol-task/index.js';
+import { setTrajectoryPlayback, showTrajectoryFrame, shownTrajectoryFrame, stopTrajectory, trajectoryFrameCount, } from "./trajectory.js";
 /**
  * Render the scene without its selection highlights or its axes.
  * @param plugin - The molstar context.
@@ -9,6 +12,58 @@
  * @throws {Error} When the plugin has no screenshot helper.
  */
 export async function captureScene(plugin, size) {
+    return pictureHelper(plugin, size).getImageDataUri();
+}
+/**
+ * Render every frame of the trajectory on screen, in order, as the scene shows
+ * it: the model, its surface and the measurements over it, each at that frame.
+ * The animation is stopped while the frames are taken and resumed afterwards,
+ * and the scene is left on the frame it showed.
+ * @param plugin - The molstar context.
+ * @param size - Pixel size of each picture.
+ * @param playback - What to resume once the frames are taken.
+ * @returns One picture per frame; a scene of one model gives one.
+ * @throws {Error} When the plugin has no screenshot helper.
+ */
+export async function captureFrames(plugin, size, playback) {
+    const pass = pictureHelper(plugin, size).imagePass;
+    const loop = plugin.animationLoop;
+    const shown = shownTrajectoryFrame(plugin);
+    const count = Math.max(1, trajectoryFrameCount(plugin));
+    await stopTrajectory(plugin);
+    loop.stop({ noDraw: true });
+    try {
+        await pass.updateBackground();
+        const frames = [];
+        for (let index = 0; index < count; index++) {
+            // eslint-disable-next-line no-await-in-loop -- each frame is a commit of the state tree, and commits must not interleave
+            if (count > 1)
+                await showTrajectoryFrame(plugin, index);
+            // The scene is otherwise committed on the next animation frame, after
+            // the picture has been taken of the previous one.
+            plugin.canvas3d?.commit(true);
+            // eslint-disable-next-line no-await-in-loop -- one render at a time on the one image pass
+            const image = await plugin.runTask(Task.create('Render a frame', (runtime) => pass.getImageData(runtime, size.width, size.height)));
+            frames.push(image);
+        }
+        return frames;
+    }
+    finally {
+        if (count > 1)
+            await showTrajectoryFrame(plugin, shown);
+        loop.start({ immediate: true });
+        await setTrajectoryPlayback(plugin, playback.playing, playback.framesPerSecond);
+    }
+}
+/**
+ * The screenshot helper, set to draw a picture of `size` with no axes and an
+ * opaque background.
+ * @param plugin - The molstar context.
+ * @param size - Pixel size of the picture.
+ * @returns The helper.
+ * @throws {Error} When the plugin has no screenshot helper.
+ */
+function pictureHelper(plugin, size) {
     const helper = plugin.helpers.viewportScreenshot;
     if (helper === undefined) {
         throw new Error('This viewer cannot take a picture of its scene.');
@@ -19,6 +74,6 @@ export async function captureScene(plugin, size) {
         axes: { name: 'off', params: {} },
         transparent: false,
     });
-    return helper.getImageDataUri();
+    return helper;
 }
 //# sourceMappingURL=captureScene.js.map

package/lib/molstar/core/captureScene.js.map

@@ -1 +1 @@
-{"version":3,"file":"captureScene.js","sourceRoot":"","sources":["../../../src/molstar/core/captureScene.ts"],"names":[],"mappings":"AAAA;;GAEG;AAMH;;;;;;GAMG;AACH,MAAM,CAAC,KAAK,UAAU,YAAY,CAChC,MAAqB,EACrB,IAAe;IAEf,MAAM,MAAM,GAAG,MAAM,CAAC,OAAO,CAAC,kBAAkB,CAAC;IACjD,IAAI,MAAM,KAAK,SAAS,EAAE,CAAC;QACzB,MAAM,IAAI,KAAK,CAAC,iDAAiD,CAAC,CAAC;IACrE,CAAC;IACD,MAAM,CAAC,SAAS,CAAC,MAAM,CAAC,IAAI,CAAC;QAC3B,GAAG,MAAM,CAAC,MAAM;QAChB,UAAU,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,MAAM,EAAE,IAAI,EAAE;QAC5C,IAAI,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,EAAE,EAAE;QACjC,WAAW,EAAE,KAAK;KACnB,CAAC,CAAC;IACH,OAAO,MAAM,CAAC,eAAe,EAAE,CAAC;AAClC,CAAC"}
+{"version":3,"file":"captureScene.js","sourceRoot":"","sources":["../../../src/molstar/core/captureScene.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAIH,OAAO,EAAE,IAAI,EAAE,MAAM,+BAA+B,CAAC;AAIrD,OAAO,EACL,qBAAqB,EACrB,mBAAmB,EACnB,oBAAoB,EACpB,cAAc,EACd,oBAAoB,GACrB,MAAM,iBAAiB,CAAC;AAEzB;;;;;;GAMG;AACH,MAAM,CAAC,KAAK,UAAU,YAAY,CAChC,MAAqB,EACrB,IAAe;IAEf,OAAO,aAAa,CAAC,MAAM,EAAE,IAAI,CAAC,CAAC,eAAe,EAAE,CAAC;AACvD,CAAC;AAQD;;;;;;;;;;GAUG;AACH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,MAAqB,EACrB,IAAe,EACf,QAAuB;IAEvB,MAAM,IAAI,GAAG,aAAa,CAAC,MAAM,EAAE,IAAI,CAAC,CAAC,SAAS,CAAC;IACnD,MAAM,IAAI,GAAG,MAAM,CAAC,aAAa,CAAC;IAClC,MAAM,KAAK,GAAG,oBAAoB,CAAC,MAAM,CAAC,CAAC;IAC3C,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,oBAAoB,CAAC,MAAM,CAAC,CAAC,CAAC;IACxD,MAAM,cAAc,CAAC,MAAM,CAAC,CAAC;IAC7B,IAAI,CAAC,IAAI,CAAC,EAAE,MAAM,EAAE,IAAI,EAAE,CAAC,CAAC;IAC5B,IAAI,CAAC;QACH,MAAM,IAAI,CAAC,gBAAgB,EAAE,CAAC;QAC9B,MAAM,MAAM,GAAgB,EAAE,CAAC;QAC/B,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,KAAK,EAAE,KAAK,EAAE,EAAE,CAAC;YAC3C,yHAAyH;YACzH,IAAI,KAAK,GAAG,CAAC;gBAAE,MAAM,mBAAmB,CAAC,MAAM,EAAE,KAAK,CAAC,CAAC;YACxD,sEAAsE;YACtE,kDAAkD;YAClD,MAAM,CAAC,QAAQ,EAAE,MAAM,CAAC,IAAI,CAAC,CAAC;YAC9B,0FAA0F;YAC1F,MAAM,KAAK,GAAG,MAAM,MAAM,CAAC,OAAO,CAChC,IAAI,CAAC,MAAM,CAAC,gBAAgB,EAAE,CAAC,OAAO,EAAE,EAAE,CACxC,IAAI,CAAC,YAAY,CAAC,OAAO,EAAE,IAAI,CAAC,KAAK,EAAE,IAAI,CAAC,MAAM,CAAC,CACpD,CACF,CAAC;YACF,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACrB,CAAC;QACD,OAAO,MAAM,CAAC;IAChB,CAAC;YAAS,CAAC;QACT,IAAI,KAAK,GAAG,CAAC;YAAE,MAAM,mBAAmB,CAAC,MAAM,EAAE,KAAK,CAAC,CAAC;QACxD,IAAI,CAAC,KAAK,CAAC,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC;QAChC,MAAM,qBAAqB,CACzB,MAAM,EACN,QAAQ,CAAC,OAAO,EAChB,QAAQ,CAAC,eAAe,CACzB,CAAC;IACJ,CAAC;AACH,CAAC;AAED;;;;;;;GAOG;AACH,SAAS,aAAa,CACpB,MAAqB,EACrB,IAAe;IAEf,MAAM,MAAM,GAAG,MAAM,CAAC,OAAO,CAAC,kBAAkB,CAAC;IACjD,IAAI,MAAM,KAAK,SAAS,EAAE,CAAC;QACzB,MAAM,IAAI,KAAK,CAAC,iDAAiD,CAAC,CAAC;IACrE,CAAC;IACD,MAAM,CAAC,SAAS,CAAC,MAAM,CAAC,IAAI,CAAC;QAC3B,GAAG,MAAM,CAAC,MAAM;QAChB,UAAU,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,MAAM,EAAE,IAAI,EAAE;QAC5C,IAAI,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,EAAE,EAAE;QACjC,WAAW,EAAE,KAAK;KACnB,CAAC,CAAC;IACH,OAAO,MAAM,CAAC;AAChB,CAAC"}

package/lib/molstar/core/index.d.ts

@@ -1,6 +1,7 @@
 /**
  * The molstar layer under the 3D views: the plugin lifecycle, the camera, the
- * hover labels, the measurements, the highlights and the picture of a scene.
+ * hover labels, the measurements, the highlights, the frames of a trajectory
+ * and the picture of a scene.
  *
  * Three of our sites mount a headless molstar canvas — the molecule viewer
  * here, lcao's orbitals and symmetry's crystals — and each of them had its own
@@ -24,7 +25,9 @@ export type { HoverLabel } from './hover.ts';
 export { atomName, atomText, lociText, subscribeHover, subscribeHoverLabel, } from './hover.ts';
 export type { MolstarPluginOptions } from './plugin.ts';
 export { MolstarPlugin } from './plugin.ts';
-export { captureScene } from './captureScene.ts';
+export type { FramePlayback } from './captureScene.ts';
+export { captureFrames, captureScene } from './captureScene.ts';
 export type { MoleculeStructureSource } from './measurements.ts';
 export { MeasurementPicker, atomReferenceOf, clearMeasurements, renderMeasurements, } from './measurements.ts';
+export { PLAYBACK_FPS_RANGE, clampFramesPerSecond, setTrajectoryPlayback, showTrajectoryFrame, shownTrajectoryFrame, stopTrajectory, trajectoryFrameCount, } from './trajectory.ts';
 //# sourceMappingURL=index.d.ts.map

package/lib/molstar/core/index.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/molstar/core/index.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;GAgBG;AAEH,YAAY,EAAE,UAAU,EAAE,eAAe,EAAE,WAAW,EAAE,MAAM,iBAAiB,CAAC;AAChF,OAAO,EAAE,YAAY,EAAE,YAAY,EAAE,MAAM,iBAAiB,CAAC;AAC7D,OAAO,EACL,uBAAuB,EACvB,kBAAkB,EAClB,cAAc,EACd,sBAAsB,EACtB,YAAY,EACZ,OAAO,GACR,MAAM,aAAa,CAAC;AACrB,YAAY,EACV,YAAY,EACZ,MAAM,EACN,kBAAkB,EAClB,kBAAkB,EAClB,eAAe,GAChB,MAAM,cAAc,CAAC;AACtB,OAAO,EACL,UAAU,EACV,WAAW,EACX,WAAW,EACX,WAAW,GACZ,MAAM,cAAc,CAAC;AACtB,OAAO,EAAE,gBAAgB,EAAE,kBAAkB,EAAE,MAAM,iBAAiB,CAAC;AACvE,YAAY,EAAE,UAAU,EAAE,MAAM,YAAY,CAAC;AAC7C,OAAO,EACL,QAAQ,EACR,QAAQ,EACR,QAAQ,EACR,cAAc,EACd,mBAAmB,GACpB,MAAM,YAAY,CAAC;AACpB,YAAY,EAAE,oBAAoB,EAAE,MAAM,aAAa,CAAC;AACxD,OAAO,EAAE,aAAa,EAAE,MAAM,aAAa,CAAC;AAC5C,YAAY,EAAE,aAAa,EAAE,MAAM,mBAAmB,CAAC;AACvD,OAAO,EAAE,aAAa,EAAE,YAAY,EAAE,MAAM,mBAAmB,CAAC;AAChE,YAAY,EAAE,uBAAuB,EAAE,MAAM,mBAAmB,CAAC;AACjE,OAAO,EACL,iBAAiB,EACjB,eAAe,EACf,iBAAiB,EACjB,kBAAkB,GACnB,MAAM,mBAAmB,CAAC;AAC3B,OAAO,EACL,kBAAkB,EAClB,oBAAoB,EACpB,qBAAqB,EACrB,mBAAmB,EACnB,oBAAoB,EACpB,cAAc,EACd,oBAAoB,GACrB,MAAM,iBAAiB,CAAC"}

package/lib/molstar/core/index.js

@@ -1,6 +1,7 @@
 /**
  * The molstar layer under the 3D views: the plugin lifecycle, the camera, the
- * hover labels, the measurements, the highlights and the picture of a scene.
+ * hover labels, the measurements, the highlights, the frames of a trajectory
+ * and the picture of a scene.
  *
  * Three of our sites mount a headless molstar canvas — the molecule viewer
  * here, lcao's orbitals and symmetry's crystals — and each of them had its own
@@ -20,6 +21,7 @@ export { focusPoint, resetCamera, sceneSphere, unionSphere, } from "./framing.js
 export { HighlightPainter, highlightOverpaint } from "./highlights.js";
 export { atomName, atomText, lociText, subscribeHover, subscribeHoverLabel, } from "./hover.js";
 export { MolstarPlugin } from "./plugin.js";
-export { captureScene } from "./captureScene.js";
+export { captureFrames, captureScene } from "./captureScene.js";
 export { MeasurementPicker, atomReferenceOf, clearMeasurements, renderMeasurements, } from "./measurements.js";
+export { PLAYBACK_FPS_RANGE, clampFramesPerSecond, setTrajectoryPlayback, showTrajectoryFrame, shownTrajectoryFrame, stopTrajectory, trajectoryFrameCount, } from "./trajectory.js";
 //# sourceMappingURL=index.js.map

package/lib/molstar/core/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/molstar/core/index.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;GAgBG;AAGH,OAAO,EAAE,YAAY,EAAE,YAAY,EAAE,MAAM,iBAAiB,CAAC;AAC7D,OAAO,EACL,uBAAuB,EACvB,kBAAkB,EAClB,cAAc,EACd,sBAAsB,EACtB,YAAY,EACZ,OAAO,GACR,MAAM,aAAa,CAAC;AAQrB,OAAO,EACL,UAAU,EACV,WAAW,EACX,WAAW,EACX,WAAW,GACZ,MAAM,cAAc,CAAC;AACtB,OAAO,EAAE,gBAAgB,EAAE,kBAAkB,EAAE,MAAM,iBAAiB,CAAC;AAEvE,OAAO,EACL,QAAQ,EACR,QAAQ,EACR,QAAQ,EACR,cAAc,EACd,mBAAmB,GACpB,MAAM,YAAY,CAAC;AAEpB,OAAO,EAAE,aAAa,EAAE,MAAM,aAAa,CAAC;AAE5C,OAAO,EAAE,aAAa,EAAE,YAAY,EAAE,MAAM,mBAAmB,CAAC;AAEhE,OAAO,EACL,iBAAiB,EACjB,eAAe,EACf,iBAAiB,EACjB,kBAAkB,GACnB,MAAM,mBAAmB,CAAC;AAC3B,OAAO,EACL,kBAAkB,EAClB,oBAAoB,EACpB,qBAAqB,EACrB,mBAAmB,EACnB,oBAAoB,EACpB,cAAc,EACd,oBAAoB,GACrB,MAAM,iBAAiB,CAAC"}

package/lib/molstar/core/trajectory.d.ts

@@ -0,0 +1,56 @@
+/**
+ * The frames of a trajectory: how many there are, which one is shown, and
+ * playing them in a loop.
+ *
+ * molstar keeps a trajectory as one data node and shows one of its frames
+ * through a `ModelFromTrajectory` node whose `modelIndex` says which. Playing
+ * is molstar's own model-index animation, which steps that index; showing one
+ * frame sets it.
+ */
+import type { PluginContext } from 'molstar/lib/mol-plugin/context.js';
+/** How fast molstar's model-index animation can step, frames per second. */
+export declare const PLAYBACK_FPS_RANGE: {
+    readonly minimum: 5;
+    readonly maximum: 60;
+};
+/**
+ * How many frames the trajectory on screen holds.
+ * @param plugin - The molstar context.
+ * @returns The most frames of any trajectory shown; 0 when none is.
+ */
+export declare function trajectoryFrameCount(plugin: PluginContext): number;
+/**
+ * Show one frame of every trajectory on screen, and everything built on it:
+ * the drawn model, its surface and the measurements over it.
+ * @param plugin - The molstar context.
+ * @param index - The frame, from 0.
+ * @returns Nothing; resolves once the state tree is updated.
+ */
+export declare function showTrajectoryFrame(plugin: PluginContext, index: number): Promise<void>;
+/**
+ * The frame on screen.
+ * @param plugin - The molstar context.
+ * @returns The index of the frame the first trajectory shows; 0 when none is.
+ */
+export declare function shownTrajectoryFrame(plugin: PluginContext): number;
+/**
+ * Play the frames in a loop, or stop them where they stand.
+ * @param plugin - The molstar context.
+ * @param playing - Whether to play. A trajectory of one frame never plays.
+ * @param framesPerSecond - How fast, clamped into {@link PLAYBACK_FPS_RANGE}.
+ * @returns Nothing; resolves once the animation is started or stopped.
+ */
+export declare function setTrajectoryPlayback(plugin: PluginContext, playing: boolean, framesPerSecond: number): Promise<void>;
+/**
+ * Stop the frames where they stand.
+ * @param plugin - The molstar context.
+ * @returns Nothing; resolves once the animation is stopped.
+ */
+export declare function stopTrajectory(plugin: PluginContext): Promise<void>;
+/**
+ * A frame rate molstar's model-index animation accepts.
+ * @param framesPerSecond - Any rate.
+ * @returns The rate, rounded and clamped into {@link PLAYBACK_FPS_RANGE}.
+ */
+export declare function clampFramesPerSecond(framesPerSecond: number): number;
+//# sourceMappingURL=trajectory.d.ts.map

package/lib/molstar/core/trajectory.d.ts.map

@@ -0,0 +1 @@
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package/lib/molstar/core/trajectory.js

@@ -0,0 +1,96 @@
+/**
+ * The frames of a trajectory: how many there are, which one is shown, and
+ * playing them in a loop.
+ *
+ * molstar keeps a trajectory as one data node and shows one of its frames
+ * through a `ModelFromTrajectory` node whose `modelIndex` says which. Playing
+ * is molstar's own model-index animation, which steps that index; showing one
+ * frame sets it.
+ */
+import { AnimateModelIndex } from 'molstar/lib/mol-plugin-state/animation/built-in/model-index.js';
+import { PluginStateObject } from 'molstar/lib/mol-plugin-state/objects.js';
+import { ModelFromTrajectory } from 'molstar/lib/mol-plugin-state/transforms/model.js';
+import { StateSelection } from 'molstar/lib/mol-state/index.js';
+/** How fast molstar's model-index animation can step, frames per second. */
+export const PLAYBACK_FPS_RANGE = { minimum: 5, maximum: 60 };
+/**
+ * How many frames the trajectory on screen holds.
+ * @param plugin - The molstar context.
+ * @returns The most frames of any trajectory shown; 0 when none is.
+ */
+export function trajectoryFrameCount(plugin) {
+    const state = plugin.state.data;
+    let count = 0;
+    for (const model of modelCells(plugin)) {
+        const trajectory = StateSelection.findAncestorOfType(state.tree, state.cells, model.transform.ref, PluginStateObject.Molecule.Trajectory);
+        count = Math.max(count, trajectory?.obj?.data.frameCount ?? 0);
+    }
+    return count;
+}
+/**
+ * Show one frame of every trajectory on screen, and everything built on it:
+ * the drawn model, its surface and the measurements over it.
+ * @param plugin - The molstar context.
+ * @param index - The frame, from 0.
+ * @returns Nothing; resolves once the state tree is updated.
+ */
+export async function showTrajectoryFrame(plugin, index) {
+    const update = plugin.build();
+    for (const model of modelCells(plugin)) {
+        update.to(model).update({ modelIndex: index });
+    }
+    await update.commit();
+}
+/**
+ * The frame on screen.
+ * @param plugin - The molstar context.
+ * @returns The index of the frame the first trajectory shows; 0 when none is.
+ */
+export function shownTrajectoryFrame(plugin) {
+    return modelCells(plugin)[0]?.transform.params?.modelIndex ?? 0;
+}
+/**
+ * Play the frames in a loop, or stop them where they stand.
+ * @param plugin - The molstar context.
+ * @param playing - Whether to play. A trajectory of one frame never plays.
+ * @param framesPerSecond - How fast, clamped into {@link PLAYBACK_FPS_RANGE}.
+ * @returns Nothing; resolves once the animation is started or stopped.
+ */
+export async function setTrajectoryPlayback(plugin, playing, framesPerSecond) {
+    if (!playing || trajectoryFrameCount(plugin) < 2) {
+        await stopTrajectory(plugin);
+        return;
+    }
+    await plugin.managers.animation.play(AnimateModelIndex, {
+        mode: { name: 'loop', params: { direction: 'forward' } },
+        duration: {
+            name: 'sequential',
+            params: { maxFps: clampFramesPerSecond(framesPerSecond) },
+        },
+    });
+}
+/**
+ * Stop the frames where they stand.
+ * @param plugin - The molstar context.
+ * @returns Nothing; resolves once the animation is stopped.
+ */
+export async function stopTrajectory(plugin) {
+    const animation = plugin.managers.animation;
+    if (animation.isAnimating)
+        await animation.stop();
+}
+/**
+ * A frame rate molstar's model-index animation accepts.
+ * @param framesPerSecond - Any rate.
+ * @returns The rate, rounded and clamped into {@link PLAYBACK_FPS_RANGE}.
+ */
+export function clampFramesPerSecond(framesPerSecond) {
+    const { minimum, maximum } = PLAYBACK_FPS_RANGE;
+    if (!Number.isFinite(framesPerSecond))
+        return minimum;
+    return Math.min(maximum, Math.max(minimum, Math.round(framesPerSecond)));
+}
+function modelCells(plugin) {
+    return plugin.state.data.select(StateSelection.Generators.ofTransformer(ModelFromTrajectory));
+}
+//# sourceMappingURL=trajectory.js.map

package/lib/molstar/core/trajectory.js.map

@@ -0,0 +1 @@
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package/lib/panel/ui/PanelRail.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"PanelRail.d.ts","sourceRoot":"","sources":["../../../src/panel/ui/PanelRail.tsx"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,QAAQ,EAAE,YAAY,EAAE,MAAM,mBAAmB,CAAC;AAChE,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAGvC;;;;;;GAMG;AACH,MAAM,WAAW,SAAS,CAAC,GAAG,SAAS,MAAM,GAAG,MAAM;IACpD,8DAA8D;IAC9D,EAAE,EAAE,GAAG,CAAC;IACR,yCAAyC;IACzC,IAAI,EAAE,QAAQ,GAAG,YAAY,CAAC;IAC9B,8BAA8B;IAC9B,KAAK,EAAE,MAAM,CAAC;CACf;AAED,8BAA8B;AAC9B,MAAM,WAAW,cAAc,CAAC,GAAG,SAAS,MAAM,GAAG,MAAM;IACzD,uDAAuD;IACvD,MAAM,EAAE,aAAa,CAAC,SAAS,CAAC,GAAG,CAAC,CAAC,CAAC;IACtC,8BAA8B;IAC9B,OAAO,EAAE,SAAS,MAAM,EAAE,CAAC;IAC3B,qDAAqD;IACrD,QAAQ,EAAE,CAAC,EAAE,EAAE,GAAG,KAAK,IAAI,CAAC;CAC7B;AAED;;;;GAIG;AACH,wBAAgB,SAAS,CAAC,GAAG,SAAS,MAAM,EAC1C,KAAK,EAAE,cAAc,CAAC,GAAG,CAAC,GACzB,SAAS,CAoBX"}

package/lib/panel/ui/PanelRail.js

@@ -7,6 +7,6 @@ import { ActivityBar } from 'react-science/ui';
  */
 export function PanelRail(props) {
     const { panels, openIds, onToggle } = props;
-    return (_jsx(ActivityBar, { children: panels.map((panel) => (_jsx(ActivityBar.Item, { id: panel.id, icon: panel.icon, tooltip: panel.title, active: openIds.includes(panel.id), onClick: () => onToggle(panel.id) }, panel.id))) }));
+    return (_jsx(ActivityBar, { children: panels.map((panel) => (_jsx(ActivityBar.Item, { id: panel.id, icon: panel.icon, tooltip: panel.title, "aria-label": panel.title, active: openIds.includes(panel.id), onClick: () => onToggle(panel.id) }, panel.id))) }));
 }
 //# sourceMappingURL=PanelRail.js.map

package/lib/panel/ui/PanelRail.js.map

@@ -1 +1 @@
-{"version":3,"file":"PanelRail.js","sourceRoot":"","sources":["../../../src/panel/ui/PanelRail.tsx"],"names":[],"mappings":";AAWA,OAAO,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AA4B/C;;;;GAIG;AACH,MAAM,UAAU,SAAS,CACvB,KAA0B;IAE1B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,QAAQ,EAAE,GAAG,KAAK,CAAC;IAE5C,OAAO,CACL,KAAC,WAAW,cACT,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,CACrB,KAAC,WAAW,CAAC,IAAI,IAEf,EAAE,EAAE,KAAK,CAAC,EAAE,EACZ,IAAI,EAAE,KAAK,CAAC,IAAI,EAChB,OAAO,EAAE,KAAK,CAAC,KAAK,EACpB,MAAM,EAAE,OAAO,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE,CAAC,EAClC,OAAO,EAAE,GAAG,EAAE,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE,CAAC,IAL5B,KAAK,CAAC,EAAE,CAMb,CACH,CAAC,GACU,CACf,CAAC;AACJ,CAAC"}
+{"version":3,"file":"PanelRail.js","sourceRoot":"","sources":["../../../src/panel/ui/PanelRail.tsx"],"names":[],"mappings":";AAWA,OAAO,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AA4B/C;;;;GAIG;AACH,MAAM,UAAU,SAAS,CACvB,KAA0B;IAE1B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,QAAQ,EAAE,GAAG,KAAK,CAAC;IAE5C,OAAO,CACL,KAAC,WAAW,cACT,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,CACrB,KAAC,WAAW,CAAC,IAAI,IAEf,EAAE,EAAE,KAAK,CAAC,EAAE,EACZ,IAAI,EAAE,KAAK,CAAC,IAAI,EAChB,OAAO,EAAE,KAAK,CAAC,KAAK,gBAGR,KAAK,CAAC,KAAK,EACvB,MAAM,EAAE,OAAO,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE,CAAC,EAClC,OAAO,EAAE,GAAG,EAAE,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE,CAAC,IAR5B,KAAK,CAAC,EAAE,CASb,CACH,CAAC,GACU,CACf,CAAC;AACJ,CAAC"}

package/lib/raman.d.ts

@@ -8,9 +8,10 @@
  * transmittance.
  */
 export type { LoadedIrSpectrum } from './ir/core/analysisSpectra.ts';
-export type { IrEditorHandle } from './ir/core/irEditorApi.ts';
+export type { IrEditorHandle, IrPlotClick } from './ir/core/irEditorApi.ts';
 export type { IrSpectrum } from './ir/core/irSpectrum.ts';
 export { toIrSpectra } from './ir/core/toIrSpectrum.ts';
+export type { IrHostPanel } from './ir/ui/irHostPanels.ts';
 export type { RamanEditorHandle, RamanEditorProps, } from './ir/ui/RamanEditor.tsx';
 export { RamanEditor } from './ir/ui/RamanEditor.tsx';
 //# sourceMappingURL=raman.d.ts.map

package/lib/raman.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"raman.d.ts","sourceRoot":"","sources":["../src/raman.ts"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAEH,YAAY,EAAE,gBAAgB,EAAE,MAAM,8BAA8B,CAAC;AACrE,YAAY,EAAE,cAAc,EAAE,MAAM,0BAA0B,CAAC;AAC/D,YAAY,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,WAAW,EAAE,MAAM,2BAA2B,CAAC;AACxD,YAAY,EACV,iBAAiB,EACjB,gBAAgB,GACjB,MAAM,yBAAyB,CAAC;AACjC,OAAO,EAAE,WAAW,EAAE,MAAM,yBAAyB,CAAC"}
+{"version":3,"file":"raman.d.ts","sourceRoot":"","sources":["../src/raman.ts"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAEH,YAAY,EAAE,gBAAgB,EAAE,MAAM,8BAA8B,CAAC;AACrE,YAAY,EAAE,cAAc,EAAE,WAAW,EAAE,MAAM,0BAA0B,CAAC;AAC5E,YAAY,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,WAAW,EAAE,MAAM,2BAA2B,CAAC;AACxD,YAAY,EAAE,WAAW,EAAE,MAAM,yBAAyB,CAAC;AAC3D,YAAY,EACV,iBAAiB,EACjB,gBAAgB,GACjB,MAAM,yBAAyB,CAAC;AACjC,OAAO,EAAE,WAAW,EAAE,MAAM,yBAAyB,CAAC"}

package/lib/raman.js.map

@@ -1 +1 @@
-{"version":3,"file":"raman.js","sourceRoot":"","sources":["../src/raman.ts"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAKH,OAAO,EAAE,WAAW,EAAE,MAAM,2BAA2B,CAAC;AAKxD,OAAO,EAAE,WAAW,EAAE,MAAM,wBAAyB,CAAC"}
+{"version":3,"file":"raman.js","sourceRoot":"","sources":["../src/raman.ts"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAKH,OAAO,EAAE,WAAW,EAAE,MAAM,2BAA2B,CAAC;AAMxD,OAAO,EAAE,WAAW,EAAE,MAAM,wBAAyB,CAAC"}

package/lib/router/core/basePath.d.ts

@@ -2,8 +2,8 @@
  * Where a site is mounted, read off the page rather than off the build.
  *
  * The build is mount-agnostic — vite is given a relative base, so the same
- * `dist` serves `https://surge.cheminfo.org/` and
- * `https://www.cheminfo.org/surge/`. What tells the two apart is the `<base>`
+ * `dist` serves `https://isomers.cheminfo.org/` and
+ * `https://www.cheminfo.org/isomers/`. What tells the two apart is the `<base>`
  * the deployment stamps into the page it hands out, and `document.baseURI`
  * resolves it against the address actually opened. So this answers correctly
  * whether or not a slash closes the address, and on an address the SPA

package/lib/router/core/basePath.js

@@ -3,8 +3,8 @@ import { trimTrailingSlash } from "./address.js";
  * Where a site is mounted, read off the page rather than off the build.
  *
  * The build is mount-agnostic — vite is given a relative base, so the same
- * `dist` serves `https://surge.cheminfo.org/` and
- * `https://www.cheminfo.org/surge/`. What tells the two apart is the `<base>`
+ * `dist` serves `https://isomers.cheminfo.org/` and
+ * `https://www.cheminfo.org/isomers/`. What tells the two apart is the `<base>`
  * the deployment stamps into the page it hands out, and `document.baseURI`
  * resolves it against the address actually opened. So this answers correctly
  * whether or not a slash closes the address, and on an address the SPA

package/lib/router/core/siteAddresses.d.ts

@@ -6,7 +6,7 @@ import type { SiteId } from '../../ecosystem/core/sites.ts';
  *
  * The mount is read off the page, not off the build: the build carries no
  * mount, and the `<base>` a deployment stamps into its pages is what tells
- * `https://surge.cheminfo.org/` from `https://www.cheminfo.org/surge/`. Under
+ * `https://isomers.cheminfo.org/` from `https://www.cheminfo.org/isomers/`. Under
  * Node there is no page, and the mount is the root.
  * @param siteId - The site, as `ECOSYSTEM_SITES` names it.
  * @param options - A mount path to use instead of the one read off the page.

package/lib/router/core/siteAddresses.js

@@ -8,7 +8,7 @@ import { joinBasePath, normalizeBasePath, readMountPath, stripBasePath, } from "
  *
  * The mount is read off the page, not off the build: the build carries no
  * mount, and the `<base>` a deployment stamps into its pages is what tells
- * `https://surge.cheminfo.org/` from `https://www.cheminfo.org/surge/`. Under
+ * `https://isomers.cheminfo.org/` from `https://www.cheminfo.org/isomers/`. Under
  * Node there is no page, and the mount is the root.
  * @param siteId - The site, as `ECOSYSTEM_SITES` names it.
  * @param options - A mount path to use instead of the one read off the page.

package/lib/seo/core/siteFiles.js

@@ -77,7 +77,7 @@ export function resolveSite(site) {
 export function originOf(options) {
     const origin = options.origin ?? `https://${resolveSite(options.site).host}`;
     if (!HTTP_ORIGIN.test(origin) || !URL.canParse(origin)) {
-        throw new Error(`an origin is an absolute address, e.g. https://surge.cheminfo.org: ${JSON.stringify(origin)}`);
+        throw new Error(`an origin is an absolute address, e.g. https://isomers.cheminfo.org: ${JSON.stringify(origin)}`);
     }
     return trimTrailingSlash(origin);
 }

package/lib/seo/core/siteFiles.js.map

@@ -1 +1 @@
-{"version":3,"file":"siteFiles.js","sourceRoot":"","sources":["../../../src/seo/core/siteFiles.ts"],"names":[],"mappings":"AAAA;;;;;;;;;GASG;AAEH,OAAO,EAAE,QAAQ,EAAE,MAAM,gCAAgC,CAAC;AAG1D,OAAO,EAAE,gBAAgB,EAAE,MAAM,8BAA8B,CAAC;AAChE,OAAO,EAAE,gBAAgB,EAAE,MAAM,qCAAqC,CAAC;AACvE,OAAO,EAAE,iBAAiB,EAAE,MAAM,8BAA8B,CAAC;AACjE,OAAO,EAAE,UAAU,EAAE,MAAM,+BAA+B,CAAC;AAC3D,OAAO,EAAE,UAAU,EAAE,MAAM,4BAA4B,CAAC;AAIxD,+EAA+E;AAC/E,kFAAkF;AAClF,kEAAkE;AAClE,MAAM,WAAW,GAAG,eAAe,CAAC;AA8CpC;;;;;;;;;;GAUG;AACH,MAAM,UAAU,UAAU,CAAC,OAAyB;IAClD,MAAM,MAAM,GAAG,QAAQ,CAAC,OAAO,CAAC,CAAC;IACjC,IAAI,OAAO,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,OAAO,KAAK,KAAK,CAAC,EAAE,CAAC;QAC7D,MAAM,IAAI,KAAK,CAAC,sCAAsC,CAAC,CAAC;IAC1D,CAAC;IACD,MAAM,SAAS,GAAG,OAAO,CAAC,SAAS,IAAI,CAAC,gBAAgB,CAAC,CAAC;IAC1D,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,KAAK,IAAI,OAAO,CAAC,MAAM,EAAE,CAAC;QACnC,IAAI,KAAK,CAAC,OAAO,KAAK,KAAK;YAAE,SAAS;QACtC,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE,CAAC;YACjC,MAAM,OAAO,GAAG,GAAG,MAAM,GAAG,gBAAgB,CAAC,QAAQ,EAAE,KAAK,CAAC,IAAI,CAAC,EAAE,CAAC;YACrE,KAAK,CAAC,IAAI,CAAC,eAAe,UAAU,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;QAC/D,CAAC;IACH,CAAC;IACD,MAAM,OAAO,GAAG,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;IACjC,OAAO;;EAEP,OAAO;;CAER,CAAC;AACF,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,WAAW,CAAC,IAAyB;IACnD,OAAO,OAAO,IAAI,KAAK,QAAQ,CAAC,CAAC,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;AAC1D,CAAC;AAED;;;;;;;;;;;;;;GAcG;AACH,MAAM,UAAU,QAAQ,CAAC,OAAmB;IAC1C,MAAM,MAAM,GAAG,OAAO,CAAC,MAAM,IAAI,WAAW,WAAW,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,IAAI,EAAE,CAAC;IAC7E,IAAI,CAAC,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,MAAM,CAAC,EAAE,CAAC;QACvD,MAAM,IAAI,KAAK,CACb,sEAAsE,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,EAAE,CAC/F,CAAC;IACJ,CAAC;IACD,OAAO,iBAAiB,CAAC,MAAM,CAAC,CAAC;AACnC,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,WAAW,CAAC,OAAmB;IAC7C,OAAO,UAAU,CAAC,QAAQ,CAAC,OAAO,CAAC,CAAC,CAAC;AACvC,CAAC"}
+{"version":3,"file":"siteFiles.js","sourceRoot":"","sources":["../../../src/seo/core/siteFiles.ts"],"names":[],"mappings":"AAAA;;;;;;;;;GASG;AAEH,OAAO,EAAE,QAAQ,EAAE,MAAM,gCAAgC,CAAC;AAG1D,OAAO,EAAE,gBAAgB,EAAE,MAAM,8BAA8B,CAAC;AAChE,OAAO,EAAE,gBAAgB,EAAE,MAAM,qCAAqC,CAAC;AACvE,OAAO,EAAE,iBAAiB,EAAE,MAAM,8BAA8B,CAAC;AACjE,OAAO,EAAE,UAAU,EAAE,MAAM,+BAA+B,CAAC;AAC3D,OAAO,EAAE,UAAU,EAAE,MAAM,4BAA4B,CAAC;AAIxD,+EAA+E;AAC/E,kFAAkF;AAClF,kEAAkE;AAClE,MAAM,WAAW,GAAG,eAAe,CAAC;AA8CpC;;;;;;;;;;GAUG;AACH,MAAM,UAAU,UAAU,CAAC,OAAyB;IAClD,MAAM,MAAM,GAAG,QAAQ,CAAC,OAAO,CAAC,CAAC;IACjC,IAAI,OAAO,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,OAAO,KAAK,KAAK,CAAC,EAAE,CAAC;QAC7D,MAAM,IAAI,KAAK,CAAC,sCAAsC,CAAC,CAAC;IAC1D,CAAC;IACD,MAAM,SAAS,GAAG,OAAO,CAAC,SAAS,IAAI,CAAC,gBAAgB,CAAC,CAAC;IAC1D,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,KAAK,IAAI,OAAO,CAAC,MAAM,EAAE,CAAC;QACnC,IAAI,KAAK,CAAC,OAAO,KAAK,KAAK;YAAE,SAAS;QACtC,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE,CAAC;YACjC,MAAM,OAAO,GAAG,GAAG,MAAM,GAAG,gBAAgB,CAAC,QAAQ,EAAE,KAAK,CAAC,IAAI,CAAC,EAAE,CAAC;YACrE,KAAK,CAAC,IAAI,CAAC,eAAe,UAAU,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;QAC/D,CAAC;IACH,CAAC;IACD,MAAM,OAAO,GAAG,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;IACjC,OAAO;;EAEP,OAAO;;CAER,CAAC;AACF,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,WAAW,CAAC,IAAyB;IACnD,OAAO,OAAO,IAAI,KAAK,QAAQ,CAAC,CAAC,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;AAC1D,CAAC;AAED;;;;;;;;;;;;;;GAcG;AACH,MAAM,UAAU,QAAQ,CAAC,OAAmB;IAC1C,MAAM,MAAM,GAAG,OAAO,CAAC,MAAM,IAAI,WAAW,WAAW,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,IAAI,EAAE,CAAC;IAC7E,IAAI,CAAC,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,MAAM,CAAC,EAAE,CAAC;QACvD,MAAM,IAAI,KAAK,CACb,wEAAwE,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,EAAE,CACjG,CAAC;IACJ,CAAC;IACD,OAAO,iBAAiB,CAAC,MAAM,CAAC,CAAC;AACnC,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,WAAW,CAAC,OAAmB;IAC7C,OAAO,UAAU,CAAC,QAAQ,CAAC,OAAO,CAAC,CAAC,CAAC;AACvC,CAAC"}

package/lib/server/answerAddresses.d.ts

@@ -6,9 +6,9 @@
  * The two are written however the deployment writes them — an origin, an
  * origin and a mount, with or without a trailing slash — and a page is named
  * from the site's own root, `/titration` and `titration` alike: every helper
- * joins the two with exactly one slash, so `https://www.cheminfo.org/surge`
- * and `https://www.cheminfo.org/surge/` both put `/generator` at
- * `https://www.cheminfo.org/surge/generator`.
+ * joins the two with exactly one slash, so `https://www.cheminfo.org/isomers`
+ * and `https://www.cheminfo.org/isomers/` both put `/generator` at
+ * `https://www.cheminfo.org/isomers/generator`.
  */
 /** Where the pages of an answer are served, as a deployment writes them. */
 export interface AnswerAddressesInput {

package/lib/server/answerAddresses.js

@@ -6,9 +6,9 @@
  * The two are written however the deployment writes them — an origin, an
  * origin and a mount, with or without a trailing slash — and a page is named
  * from the site's own root, `/titration` and `titration` alike: every helper
- * joins the two with exactly one slash, so `https://www.cheminfo.org/surge`
- * and `https://www.cheminfo.org/surge/` both put `/generator` at
- * `https://www.cheminfo.org/surge/generator`.
+ * joins the two with exactly one slash, so `https://www.cheminfo.org/isomers`
+ * and `https://www.cheminfo.org/isomers/` both put `/generator` at
+ * `https://www.cheminfo.org/isomers/generator`.
  */
 import { trimTrailingSlash } from "../router/core/address.js";
 import { joinBasePath } from "../router/core/basePath.js";

package/lib/structure/core/index.d.ts

@@ -28,4 +28,6 @@ export type { StructurePicture, StructurePictureOptions, } from './structurePict
 export { STRUCTURE_BOND_LENGTH, structurePicture } from './structurePicture.ts';
 export type { StructureSource, StructureSourceInput, } from './structureSource.ts';
 export { structureSource } from './structureSource.ts';
+export type { StructureTransfer, StructureTransferSource, } from './structureTransfer.ts';
+export { carriesStructure, readStructureTransfer, } from './structureTransfer.ts';
 //# sourceMappingURL=index.d.ts.map

package/lib/structure/core/index.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/structure/core/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,kBAAkB,EAAE,gBAAgB,EAAE,MAAM,iBAAiB,CAAC;AAC5E,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,MAAM,iBAAiB,CAAC;AACnE,OAAO,EACL,YAAY,EACZ,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,GAChB,MAAM,yBAAyB,CAAC;AACjC,YAAY,EACV,YAAY,EACZ,sBAAsB,GACvB,MAAM,sBAAsB,CAAC;AAC9B,OAAO,EACL,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,sBAAsB,CAAC;AAC9B,YAAY,EACV,aAAa,EACb,cAAc,EACd,eAAe,EACf,kBAAkB,EAClB,gBAAgB,EAChB,kBAAkB,GACnB,MAAM,kBAAkB,CAAC;AAC1B,OAAO,EACL,qBAAqB,EACrB,sBAAsB,EACtB,mBAAmB,EACnB,cAAc,GACf,MAAM,kBAAkB,CAAC;AAC1B,YAAY,EACV,yBAAyB,EACzB,mBAAmB,GACpB,MAAM,oBAAoB,CAAC;AAC5B,OAAO,EACL,sBAAsB,EACtB,8BAA8B,GAC/B,MAAM,oBAAoB,CAAC;AAC5B,YAAY,EAAE,sBAAsB,EAAE,MAAM,4BAA4B,CAAC;AACzE,OAAO,EACL,sBAAsB,EACtB,mBAAmB,EACnB,qBAAqB,EACrB,sBAAsB,GACvB,MAAM,4BAA4B,CAAC;AACpC,YAAY,EAAE,UAAU,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AAChE,YAAY,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AAChF,YAAY,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACxD,OAAO,EAAE,aAAa,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AACtE,YAAY,EACV,eAAe,EACf,iBAAiB,EACjB,eAAe,EACf,cAAc,GACf,MAAM,sBAAsB,CAAC;AAC9B,OAAO,EACL,WAAW,EACX,qBAAqB,EACrB,uBAAuB,GACxB,MAAM,0BAA0B,CAAC;AAClC,YAAY,EAAE,qBAAqB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAC1E,OAAO,EACL,eAAe,EACf,gBAAgB,EAChB,gBAAgB,GACjB,MAAM,cAAc,CAAC;AACtB,YAAY,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACxD,OAAO,EAAE,iBAAiB,EAAE,eAAe,EAAE,MAAM,oBAAoB,CAAC;AACxE,YAAY,EAAE,mBAAmB,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAC7E,OAAO,EAAE,eAAe,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACpE,YAAY,EAAE,cAAc,EAAE,MAAM,qBAAqB,CAAC;AAC1D,OAAO,EAAE,cAAc,EAAE,MAAM,qBAAqB,CAAC;AACrD,YAAY,EACV,gBAAgB,EAChB,uBAAuB,GACxB,MAAM,uBAAuB,CAAC;AAC/B,OAAO,EAAE,qBAAqB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAChF,YAAY,EACV,eAAe,EACf,oBAAoB,GACrB,MAAM,sBAAsB,CAAC;AAC9B,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/structure/core/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,kBAAkB,EAAE,gBAAgB,EAAE,MAAM,iBAAiB,CAAC;AAC5E,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,MAAM,iBAAiB,CAAC;AACnE,OAAO,EACL,YAAY,EACZ,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,GAChB,MAAM,yBAAyB,CAAC;AACjC,YAAY,EACV,YAAY,EACZ,sBAAsB,GACvB,MAAM,sBAAsB,CAAC;AAC9B,OAAO,EACL,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,sBAAsB,CAAC;AAC9B,YAAY,EACV,aAAa,EACb,cAAc,EACd,eAAe,EACf,kBAAkB,EAClB,gBAAgB,EAChB,kBAAkB,GACnB,MAAM,kBAAkB,CAAC;AAC1B,OAAO,EACL,qBAAqB,EACrB,sBAAsB,EACtB,mBAAmB,EACnB,cAAc,GACf,MAAM,kBAAkB,CAAC;AAC1B,YAAY,EACV,yBAAyB,EACzB,mBAAmB,GACpB,MAAM,oBAAoB,CAAC;AAC5B,OAAO,EACL,sBAAsB,EACtB,8BAA8B,GAC/B,MAAM,oBAAoB,CAAC;AAC5B,YAAY,EAAE,sBAAsB,EAAE,MAAM,4BAA4B,CAAC;AACzE,OAAO,EACL,sBAAsB,EACtB,mBAAmB,EACnB,qBAAqB,EACrB,sBAAsB,GACvB,MAAM,4BAA4B,CAAC;AACpC,YAAY,EAAE,UAAU,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AAChE,YAAY,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AAChF,YAAY,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACxD,OAAO,EAAE,aAAa,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AACtE,YAAY,EACV,eAAe,EACf,iBAAiB,EACjB,eAAe,EACf,cAAc,GACf,MAAM,sBAAsB,CAAC;AAC9B,OAAO,EACL,WAAW,EACX,qBAAqB,EACrB,uBAAuB,GACxB,MAAM,0BAA0B,CAAC;AAClC,YAAY,EAAE,qBAAqB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAC1E,OAAO,EACL,eAAe,EACf,gBAAgB,EAChB,gBAAgB,GACjB,MAAM,cAAc,CAAC;AACtB,YAAY,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACxD,OAAO,EAAE,iBAAiB,EAAE,eAAe,EAAE,MAAM,oBAAoB,CAAC;AACxE,YAAY,EAAE,mBAAmB,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAC7E,OAAO,EAAE,eAAe,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACpE,YAAY,EAAE,cAAc,EAAE,MAAM,qBAAqB,CAAC;AAC1D,OAAO,EAAE,cAAc,EAAE,MAAM,qBAAqB,CAAC;AACrD,YAAY,EACV,gBAAgB,EAChB,uBAAuB,GACxB,MAAM,uBAAuB,CAAC;AAC/B,OAAO,EAAE,qBAAqB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAChF,YAAY,EACV,eAAe,EACf,oBAAoB,GACrB,MAAM,sBAAsB,CAAC;AAC9B,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AACvD,YAAY,EACV,iBAAiB,EACjB,uBAAuB,GACxB,MAAM,wBAAwB,CAAC;AAChC,OAAO,EACL,gBAAgB,EAChB,qBAAqB,GACtB,MAAM,wBAAwB,CAAC"}

package/lib/structure/core/index.js

@@ -13,4 +13,5 @@ export { looksLikeSmarts, readStructure } from "./readStructure.js";
 export { structureError } from "./structureError.js";
 export { STRUCTURE_BOND_LENGTH, structurePicture } from "./structurePicture.js";
 export { structureSource } from "./structureSource.js";
+export { carriesStructure, readStructureTransfer, } from "./structureTransfer.js";
 //# sourceMappingURL=index.js.map

package/lib/structure/core/index.js.map

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package/lib/structure/core/structureTransfer.d.ts

@@ -0,0 +1,29 @@
+/** What a paste or a drop carried that a structure can be read from. */
+export type StructureTransfer = {
+    kind: 'files';
+    files: File[];
+} | {
+    kind: 'text';
+    text: string;
+};
+/** The part of a `DataTransfer` a structure is read from. */
+export interface StructureTransferSource {
+    files: ArrayLike<File>;
+    getData: (format: string) => string;
+}
+/**
+ * What a paste or a drop holds: its files when it carries any, otherwise its
+ * text — a SMILES, an idCode, a molfile. A file copied in the file manager also
+ * carries its name as text, so the files win.
+ * @param transfer - The clipboard or drag data, `null` when the event has none.
+ * @returns The files or the trimmed text, or `null` when there is nothing.
+ */
+export declare function readStructureTransfer(transfer: StructureTransferSource | null): StructureTransfer | null;
+/**
+ * Whether a drag in progress may carry a structure. Until the drop only the
+ * types are readable, never the content, so a file or plain text is enough.
+ * @param types - `DataTransfer.types` of the drag.
+ * @returns Whether it is worth offering to take the drop.
+ */
+export declare function carriesStructure(types: readonly string[]): boolean;
+//# sourceMappingURL=structureTransfer.d.ts.map

package/lib/structure/core/structureTransfer.d.ts.map

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package/lib/structure/core/structureTransfer.js

@@ -0,0 +1,26 @@
+/**
+ * What a paste or a drop holds: its files when it carries any, otherwise its
+ * text — a SMILES, an idCode, a molfile. A file copied in the file manager also
+ * carries its name as text, so the files win.
+ * @param transfer - The clipboard or drag data, `null` when the event has none.
+ * @returns The files or the trimmed text, or `null` when there is nothing.
+ */
+export function readStructureTransfer(transfer) {
+    if (transfer === null)
+        return null;
+    if (transfer.files.length > 0) {
+        return { kind: 'files', files: Array.from(transfer.files) };
+    }
+    const text = transfer.getData('text').trim();
+    return text === '' ? null : { kind: 'text', text };
+}
+/**
+ * Whether a drag in progress may carry a structure. Until the drop only the
+ * types are readable, never the content, so a file or plain text is enough.
+ * @param types - `DataTransfer.types` of the drag.
+ * @returns Whether it is worth offering to take the drop.
+ */
+export function carriesStructure(types) {
+    return types.includes('Files') || types.includes('text/plain');
+}
+//# sourceMappingURL=structureTransfer.js.map

package/lib/structure/core/structureTransfer.js.map

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