react-cheminfo 0.3.0 → 0.4.1

package/lib/hooks/ui/useListKeyboardNavigation.js

@@ -0,0 +1,25 @@
+import { useCallback } from 'react';
+import { handleListNavigationKey } from "./listNavigation.js";
+/**
+ * Keyboard navigation for a list or a table whose selection lives outside it.
+ *
+ * Put the returned handler on the scrolling container — which needs a
+ * `tabIndex` so it can hold the focus — and `ArrowUp` / `ArrowDown` move one
+ * entry, `PageUp` / `PageDown` move `pageStep`, and `Home` / `End` jump to the
+ * ends. Nothing is stored in the hook: the selection stays wherever the page
+ * already keeps it, and `onSelect` fires only when the index actually changes.
+ * @param options - See {@link ListNavigationHandlerOptions}.
+ * @returns The `onKeyDown` handler for the container.
+ */
+export function useListKeyboardNavigation(options) {
+    const { length, selectedIndex, onSelect, pageStep } = options;
+    return useCallback((event) => {
+        handleListNavigationKey(event, {
+            length,
+            selectedIndex,
+            onSelect,
+            pageStep,
+        });
+    }, [length, selectedIndex, onSelect, pageStep]);
+}
+//# sourceMappingURL=useListKeyboardNavigation.js.map

package/lib/hooks/ui/useListKeyboardNavigation.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"useListKeyboardNavigation.js","sourceRoot":"","sources":["../../../src/hooks/ui/useListKeyboardNavigation.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,WAAW,EAAE,MAAM,OAAO,CAAC;AAGpC,OAAO,EAAE,uBAAuB,EAAE,MAAM,qBAAqB,CAAC;AAK9D;;;;;;;;;;GAUG;AACH,MAAM,UAAU,yBAAyB,CACvC,OAAsC;IAEtC,MAAM,EAAE,MAAM,EAAE,aAAa,EAAE,QAAQ,EAAE,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE9D,OAAO,WAAW,CAChB,CAAC,KAAiC,EAAE,EAAE;QACpC,uBAAuB,CAAC,KAAK,EAAE;YAC7B,MAAM;YACN,aAAa;YACb,QAAQ;YACR,QAAQ;SACT,CAAC,CAAC;IACL,CAAC,EACD,CAAC,MAAM,EAAE,aAAa,EAAE,QAAQ,EAAE,QAAQ,CAAC,CAC5C,CAAC;AACJ,CAAC"}

package/lib/hooks/ui/useResizeObserver.d.ts

@@ -0,0 +1,20 @@
+import type { RefObject } from 'react';
+/** The content-box size of an element, in CSS pixels. */
+export interface ElementSize {
+    /** Content-box width. */
+    width: number;
+    /** Content-box height. */
+    height: number;
+}
+/**
+ * Call `callback` whenever the observed element's content box changes size.
+ *
+ * The callback is read through a ref, so an inline arrow function may be
+ * passed on every render without tearing the observer down and setting it up
+ * again. Nothing is observed where `ResizeObserver` is missing — a server
+ * render, or a test rendering to a string — so the hook is safe to call there.
+ * @param ref - Ref holding the element to watch.
+ * @param callback - Receives the new content-box size.
+ */
+export declare function useResizeObserver(ref: RefObject<Element | null>, callback: (size: ElementSize) => void): void;
+//# sourceMappingURL=useResizeObserver.d.ts.map

package/lib/hooks/ui/useResizeObserver.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"useResizeObserver.d.ts","sourceRoot":"","sources":["../../../src/hooks/ui/useResizeObserver.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAGvC,yDAAyD;AACzD,MAAM,WAAW,WAAW;IAC1B,yBAAyB;IACzB,KAAK,EAAE,MAAM,CAAC;IACd,0BAA0B;IAC1B,MAAM,EAAE,MAAM,CAAC;CAChB;AAED;;;;;;;;;GASG;AACH,wBAAgB,iBAAiB,CAC/B,GAAG,EAAE,SAAS,CAAC,OAAO,GAAG,IAAI,CAAC,EAC9B,QAAQ,EAAE,CAAC,IAAI,EAAE,WAAW,KAAK,IAAI,GACpC,IAAI,CAyBN"}

package/lib/hooks/ui/useResizeObserver.js

@@ -0,0 +1,37 @@
+import { useEffect, useRef } from 'react';
+/**
+ * Call `callback` whenever the observed element's content box changes size.
+ *
+ * The callback is read through a ref, so an inline arrow function may be
+ * passed on every render without tearing the observer down and setting it up
+ * again. Nothing is observed where `ResizeObserver` is missing — a server
+ * render, or a test rendering to a string — so the hook is safe to call there.
+ * @param ref - Ref holding the element to watch.
+ * @param callback - Receives the new content-box size.
+ */
+export function useResizeObserver(ref, callback) {
+    const callbackRef = useRef(callback);
+    useEffect(() => {
+        callbackRef.current = callback;
+    });
+    useEffect(() => {
+        const element = ref.current;
+        const Observer = globalThis.ResizeObserver;
+        if (element === null || Observer === undefined)
+            return;
+        const observer = new Observer((entries) => {
+            const entry = entries.at(-1);
+            if (entry === undefined)
+                return;
+            callbackRef.current({
+                width: entry.contentRect.width,
+                height: entry.contentRect.height,
+            });
+        });
+        observer.observe(element);
+        return () => {
+            observer.disconnect();
+        };
+    }, [ref]);
+}
+//# sourceMappingURL=useResizeObserver.js.map

package/lib/hooks/ui/useResizeObserver.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"useResizeObserver.js","sourceRoot":"","sources":["../../../src/hooks/ui/useResizeObserver.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,SAAS,EAAE,MAAM,EAAE,MAAM,OAAO,CAAC;AAU1C;;;;;;;;;GASG;AACH,MAAM,UAAU,iBAAiB,CAC/B,GAA8B,EAC9B,QAAqC;IAErC,MAAM,WAAW,GAAG,MAAM,CAAC,QAAQ,CAAC,CAAC;IAErC,SAAS,CAAC,GAAG,EAAE;QACb,WAAW,CAAC,OAAO,GAAG,QAAQ,CAAC;IACjC,CAAC,CAAC,CAAC;IAEH,SAAS,CAAC,GAAG,EAAE;QACb,MAAM,OAAO,GAAG,GAAG,CAAC,OAAO,CAAC;QAC5B,MAAM,QAAQ,GAAG,UAAU,CAAC,cACO,CAAC;QACpC,IAAI,OAAO,KAAK,IAAI,IAAI,QAAQ,KAAK,SAAS;YAAE,OAAO;QACvD,MAAM,QAAQ,GAAG,IAAI,QAAQ,CAAC,CAAC,OAAO,EAAE,EAAE;YACxC,MAAM,KAAK,GAAG,OAAO,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7B,IAAI,KAAK,KAAK,SAAS;gBAAE,OAAO;YAChC,WAAW,CAAC,OAAO,CAAC;gBAClB,KAAK,EAAE,KAAK,CAAC,WAAW,CAAC,KAAK;gBAC9B,MAAM,EAAE,KAAK,CAAC,WAAW,CAAC,MAAM;aACjC,CAAC,CAAC;QACL,CAAC,CAAC,CAAC;QACH,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;QAC1B,OAAO,GAAG,EAAE;YACV,QAAQ,CAAC,UAAU,EAAE,CAAC;QACxB,CAAC,CAAC;IACJ,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC;AACZ,CAAC"}

package/lib/orbital/core/atomicGrid.d.ts

@@ -55,4 +55,31 @@ export declare function createAtomicOrbitalEvaluator(orbital: AtomicOrbital): Or
  * @returns A cube centred on the nucleus.
  */
 export declare function atomicGridBox(orbital: AtomicOrbital, enclosedFraction?: number, padding?: number): GridBox;
+/** How finely one orbital may be sampled, whatever its shape asks for. */
+export interface ResolutionLimits {
+    /** Samples per edge no orbital drops below. */
+    floor: number;
+    /** Samples per edge no orbital exceeds. */
+    cap: number;
+}
+/**
+ * How finely this particular orbital has to be sampled.
+ *
+ * One resolution for a whole periodic table draws the nested orbitals badly.
+ * The box is sized by the outermost lobe, but a `4p` also has to separate two
+ * inner shells packed against the nucleus, and at 56 samples per edge xenon's
+ * innermost 4p lobe spans **6.6 voxels** while the outer one spans 41 — the
+ * inner shells come out as lumps and the outer surface visibly faceted. What
+ * sets the requirement is therefore the ratio between the box and the smallest
+ * feature in it, not the orbital's size, which is why a nodeless orbital
+ * (every `1s`, `2p`, `3d`, `4f`) stays on the floor and costs nothing extra.
+ *
+ * The cap is not a budget cheat: the innermost lobe of caesium's `7s` would
+ * need 858 samples per edge, and no uniform grid the browser can afford
+ * resolves it. Those orbitals are drawn as well as the cap allows.
+ * @param orbital - The orbital to draw.
+ * @param limits - See {@link ResolutionLimits}.
+ * @returns Samples along each edge of the cube.
+ */
+export declare function atomicGridResolution(orbital: AtomicOrbital, limits: ResolutionLimits): number;
 //# sourceMappingURL=atomicGrid.d.ts.map

package/lib/orbital/core/atomicGrid.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"atomicGrid.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/atomicGrid.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAEH,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AAEzD,OAAO,KAAK,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAIxE,0DAA0D;AAC1D,MAAM,WAAW,iBAAiB;IAChC;;;;OAIG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;OAGG;IACH,gBAAgB,CAAC,EAAE,MAAM,CAAC;IAC1B;;;;OAIG;IACH,OAAO,CAAC,EAAE,MAAM,CAAC;CAClB;AAED;;;;;;GAMG;AACH,wBAAgB,mBAAmB,CACjC,OAAO,EAAE,aAAa,EACtB,OAAO,GAAE,iBAAsB,GAC9B,WAAW,CAWb;AAED;;;;GAIG;AACH,wBAAgB,4BAA4B,CAC1C,OAAO,EAAE,aAAa,GACrB,gBAAgB,CAalB;AAED;;;;;;GAMG;AACH,wBAAgB,aAAa,CAC3B,OAAO,EAAE,aAAa,EACtB,gBAAgB,SAA4B,EAC5C,OAAO,SAAkB,GACxB,OAAO,CAQT"}
+{"version":3,"file":"atomicGrid.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/atomicGrid.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAEH,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AAEzD,OAAO,KAAK,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAQxE,0DAA0D;AAC1D,MAAM,WAAW,iBAAiB;IAChC;;;;OAIG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;OAGG;IACH,gBAAgB,CAAC,EAAE,MAAM,CAAC;IAC1B;;;;OAIG;IACH,OAAO,CAAC,EAAE,MAAM,CAAC;CAClB;AAED;;;;;;GAMG;AACH,wBAAgB,mBAAmB,CACjC,OAAO,EAAE,aAAa,EACtB,OAAO,GAAE,iBAAsB,GAC9B,WAAW,CAWb;AAED;;;;GAIG;AACH,wBAAgB,4BAA4B,CAC1C,OAAO,EAAE,aAAa,GACrB,gBAAgB,CAalB;AAED;;;;;;GAMG;AACH,wBAAgB,aAAa,CAC3B,OAAO,EAAE,aAAa,EACtB,gBAAgB,SAA4B,EAC5C,OAAO,SAAkB,GACxB,OAAO,CAQT;AAED,0EAA0E;AAC1E,MAAM,WAAW,gBAAgB;IAC/B,+CAA+C;IAC/C,KAAK,EAAE,MAAM,CAAC;IACd,2CAA2C;IAC3C,GAAG,EAAE,MAAM,CAAC;CACb;AAED;;;;;;;;;;;;;;;;;;GAkBG;AACH,wBAAgB,oBAAoB,CAClC,OAAO,EAAE,aAAa,EACtB,MAAM,EAAE,gBAAgB,GACvB,MAAM,CAUR"}

package/lib/orbital/core/atomicGrid.js

@@ -13,7 +13,7 @@
  */
 import { hydrogenicParametersOf } from "./atomicOrbitals.js";
 import { evaluateGrid } from "./grid.js";
-import { createRadialFunction, enclosingRadius } from "./hydrogenic.js";
+import { createRadialFunction, enclosingRadius, radialNodeRadii, } from "./hydrogenic.js";
 /**
  * Sample an atomic orbital onto a cubic grid centred on its nucleus.
  * @param orbital - The orbital to draw.
@@ -60,8 +60,44 @@ export function atomicGridBox(orbital, enclosedFraction = DEFAULT_ENCLOSED_FRACT
         size: { x: 2 * half, y: 2 * half, z: 2 * half },
     };
 }
+/**
+ * How finely this particular orbital has to be sampled.
+ *
+ * One resolution for a whole periodic table draws the nested orbitals badly.
+ * The box is sized by the outermost lobe, but a `4p` also has to separate two
+ * inner shells packed against the nucleus, and at 56 samples per edge xenon's
+ * innermost 4p lobe spans **6.6 voxels** while the outer one spans 41 — the
+ * inner shells come out as lumps and the outer surface visibly faceted. What
+ * sets the requirement is therefore the ratio between the box and the smallest
+ * feature in it, not the orbital's size, which is why a nodeless orbital
+ * (every `1s`, `2p`, `3d`, `4f`) stays on the floor and costs nothing extra.
+ *
+ * The cap is not a budget cheat: the innermost lobe of caesium's `7s` would
+ * need 858 samples per edge, and no uniform grid the browser can afford
+ * resolves it. Those orbitals are drawn as well as the cap allows.
+ * @param orbital - The orbital to draw.
+ * @param limits - See {@link ResolutionLimits}.
+ * @returns Samples along each edge of the cube.
+ */
+export function atomicGridResolution(orbital, limits) {
+    const { floor, cap } = limits;
+    const parameters = hydrogenicParametersOf(orbital);
+    const innermost = radialNodeRadii(parameters)[0];
+    if (innermost === undefined || !(innermost > 0))
+        return Math.min(floor, cap);
+    const half = atomicGridBox(orbital).size.x / 2;
+    // The samples span the box edge to edge, so `resolution - 1` of them cover
+    // it: a lobe of radius r gets `r (resolution - 1) / half` across its diameter.
+    const needed = Math.ceil((INNER_LOBE_SAMPLES * half) / innermost) + 1;
+    return Math.min(cap, Math.max(floor, needed));
+}
 /** Samples per edge; the cost is the cube of it. */
 const DEFAULT_RESOLUTION = 56;
+/**
+ * Samples the innermost radial lobe is asked to span, edge to edge. Below
+ * about eight, marching cubes turns a sphere into a faceted blob.
+ */
+const INNER_LOBE_SAMPLES = 12;
 /** A tail past this holds too little density to change the surface. */
 const DEFAULT_ENCLOSED_FRACTION = 0.985;
 /** Room for the surface to close before the box ends. */

package/lib/orbital/core/atomicGrid.js.map

@@ -1 +1 @@
-{"version":3,"file":"atomicGrid.js","sourceRoot":"","sources":["../../../src/orbital/core/atomicGrid.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAGH,OAAO,EAAE,sBAAsB,EAAE,MAAM,qBAAqB,CAAC;AAE7D,OAAO,EAAE,YAAY,EAAE,MAAM,WAAW,CAAC;AACzC,OAAO,EAAE,oBAAoB,EAAE,eAAe,EAAE,MAAM,iBAAiB,CAAC;AAuBxE;;;;;;GAMG;AACH,MAAM,UAAU,mBAAmB,CACjC,OAAsB,EACtB,UAA6B,EAAE;IAE/B,MAAM,EACJ,UAAU,GAAG,kBAAkB,EAC/B,gBAAgB,GAAG,yBAAyB,EAC5C,OAAO,GAAG,eAAe,GAC1B,GAAG,OAAO,CAAC;IACZ,OAAO,YAAY,CACjB,4BAA4B,CAAC,OAAO,CAAC,EACrC,aAAa,CAAC,OAAO,EAAE,gBAAgB,EAAE,OAAO,CAAC,EACjD,UAAU,CACX,CAAC;AACJ,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,4BAA4B,CAC1C,OAAsB;IAEtB,MAAM,MAAM,GAAG,oBAAoB,CAAC,sBAAsB,CAAC,OAAO,CAAC,CAAC,CAAC;IACrE,MAAM,OAAO,GAAG,OAAO,CAAC,QAAQ,CAAC,QAAQ,CAAC;IAC1C,8EAA8E;IAC9E,6EAA6E;IAC7E,kDAAkD;IAClD,MAAM,SAAS,GAAG,OAAO,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IACxE,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;QACjB,MAAM,OAAO,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;QACtC,IAAI,OAAO,KAAK,CAAC;YAAE,OAAO,SAAS,CAAC;QACpC,MAAM,MAAM,GAAG,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QAClC,OAAO,MAAM,CAAC,MAAM,CAAC,GAAG,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC;IACnD,CAAC,CAAC;AACJ,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,aAAa,CAC3B,OAAsB,EACtB,gBAAgB,GAAG,yBAAyB,EAC5C,OAAO,GAAG,eAAe;IAEzB,MAAM,IAAI,GACR,eAAe,CAAC,sBAAsB,CAAC,OAAO,CAAC,EAAE,gBAAgB,CAAC;QAClE,OAAO,CAAC;IACV,OAAO;QACL,MAAM,EAAE,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE;QACxC,IAAI,EAAE,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE;KAChD,CAAC;AACJ,CAAC;AAED,oDAAoD;AACpD,MAAM,kBAAkB,GAAG,EAAE,CAAC;AAE9B,uEAAuE;AACvE,MAAM,yBAAyB,GAAG,KAAK,CAAC;AAExC,yDAAyD;AACzD,MAAM,eAAe,GAAG,IAAI,CAAC"}
+{"version":3,"file":"atomicGrid.js","sourceRoot":"","sources":["../../../src/orbital/core/atomicGrid.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAGH,OAAO,EAAE,sBAAsB,EAAE,MAAM,qBAAqB,CAAC;AAE7D,OAAO,EAAE,YAAY,EAAE,MAAM,WAAW,CAAC;AACzC,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,eAAe,GAChB,MAAM,iBAAiB,CAAC;AAuBzB;;;;;;GAMG;AACH,MAAM,UAAU,mBAAmB,CACjC,OAAsB,EACtB,UAA6B,EAAE;IAE/B,MAAM,EACJ,UAAU,GAAG,kBAAkB,EAC/B,gBAAgB,GAAG,yBAAyB,EAC5C,OAAO,GAAG,eAAe,GAC1B,GAAG,OAAO,CAAC;IACZ,OAAO,YAAY,CACjB,4BAA4B,CAAC,OAAO,CAAC,EACrC,aAAa,CAAC,OAAO,EAAE,gBAAgB,EAAE,OAAO,CAAC,EACjD,UAAU,CACX,CAAC;AACJ,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,4BAA4B,CAC1C,OAAsB;IAEtB,MAAM,MAAM,GAAG,oBAAoB,CAAC,sBAAsB,CAAC,OAAO,CAAC,CAAC,CAAC;IACrE,MAAM,OAAO,GAAG,OAAO,CAAC,QAAQ,CAAC,QAAQ,CAAC;IAC1C,8EAA8E;IAC9E,6EAA6E;IAC7E,kDAAkD;IAClD,MAAM,SAAS,GAAG,OAAO,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IACxE,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;QACjB,MAAM,OAAO,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;QACtC,IAAI,OAAO,KAAK,CAAC;YAAE,OAAO,SAAS,CAAC;QACpC,MAAM,MAAM,GAAG,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QAClC,OAAO,MAAM,CAAC,MAAM,CAAC,GAAG,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC;IACnD,CAAC,CAAC;AACJ,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,aAAa,CAC3B,OAAsB,EACtB,gBAAgB,GAAG,yBAAyB,EAC5C,OAAO,GAAG,eAAe;IAEzB,MAAM,IAAI,GACR,eAAe,CAAC,sBAAsB,CAAC,OAAO,CAAC,EAAE,gBAAgB,CAAC;QAClE,OAAO,CAAC;IACV,OAAO;QACL,MAAM,EAAE,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE;QACxC,IAAI,EAAE,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE;KAChD,CAAC;AACJ,CAAC;AAUD;;;;;;;;;;;;;;;;;;GAkBG;AACH,MAAM,UAAU,oBAAoB,CAClC,OAAsB,EACtB,MAAwB;IAExB,MAAM,EAAE,KAAK,EAAE,GAAG,EAAE,GAAG,MAAM,CAAC;IAC9B,MAAM,UAAU,GAAG,sBAAsB,CAAC,OAAO,CAAC,CAAC;IACnD,MAAM,SAAS,GAAG,eAAe,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;IACjD,IAAI,SAAS,KAAK,SAAS,IAAI,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC;QAAE,OAAO,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,GAAG,CAAC,CAAC;IAC7E,MAAM,IAAI,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,CAAC;IAC/C,2EAA2E;IAC3E,+EAA+E;IAC/E,MAAM,MAAM,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,kBAAkB,GAAG,IAAI,CAAC,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;IACtE,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,EAAE,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC;AAChD,CAAC;AAED,oDAAoD;AACpD,MAAM,kBAAkB,GAAG,EAAE,CAAC;AAE9B;;;GAGG;AACH,MAAM,kBAAkB,GAAG,EAAE,CAAC;AAE9B,uEAAuE;AACvE,MAAM,yBAAyB,GAAG,KAAK,CAAC;AAExC,yDAAyD;AACzD,MAAM,eAAe,GAAG,IAAI,CAAC"}

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

@@ -1,13 +1,15 @@
-export type { AtomicGridOptions } from './atomicGrid.ts';
-export { atomicGridBox, createAtomicOrbitalEvaluator, sampleAtomicOrbital, } from './atomicGrid.ts';
+export type { ResolutionLimits } from './atomicGrid.ts';
+export { atomicGridResolution } from './atomicGrid.ts';
 export type { AtomicOrbital, AtomicOrbitalOptions } from './atomicOrbitals.ts';
-export { atomicOrbitalsOf, defaultOrbitalId, findAtomicOrbital, hydrogenicParametersOf, orbitalId, } from './atomicOrbitals.ts';
+export { atomicOrbitalsOf, defaultOrbitalId, findAtomicOrbital, hydrogenicParametersOf, } from './atomicOrbitals.ts';
 export type { Vec3 } from './constants.ts';
-export { BOHR_IN_ANGSTROM, ENCLOSED_WEIGHT, RYDBERG_ELECTRONVOLTS, } from './constants.ts';
+export { BOHR_IN_ANGSTROM, RYDBERG_ELECTRONVOLTS } from './constants.ts';
 export type { Subshell, SubshellOccupancy } from './electronConfiguration.ts';
-export { ELEMENT_ANOMALIES, HIGHEST_ATOMIC_NUMBER, MADELUNG_ORDER, NOBLE_GASES, assertAtomicNumber, aufbauConfigurationOf, configurationOf, coreAtomicNumber, formatConfiguration, formatOccupancy, isAnomalous, subshellCapacity, subshellLabel, superscript, } from './electronConfiguration.ts';
+export { ELEMENT_ANOMALIES, HIGHEST_ATOMIC_NUMBER, MADELUNG_ORDER, NOBLE_GASES, aufbauConfigurationOf, configurationOf, coreAtomicNumber, formatConfiguration, formatOccupancy, isAnomalous, subshellCapacity, subshellLabel, } from './electronConfiguration.ts';
 export type { GridBox, OrbitalEvaluator, OrbitalGrid } from './grid.ts';
 export { evaluateGrid, gridIndex } from './grid.ts';
+export type { OrbitalContour } from './isovalue.ts';
+export { enclosedReach, isocontourCutoff, orbitalContour } from './isovalue.ts';
 export type { HydrogenicParameters } from './hydrogenic.ts';
 export { createRadialFunction, enclosingRadius, meanRadius, orbitalEnergy, radialAmplitude, radialNodeCount, radialNodeRadii, radialProfile, } from './hydrogenic.ts';
 export { hundDistribution, outermostShell, withoutOutermostElectron, } from './occupancy.ts';
@@ -16,7 +18,7 @@ export { DEFAULT_PHASE_PALETTE_ID, PHASE_PALETTES } from './palette.ts';
 export type { RealHarmonic } from './realHarmonics.ts';
 export { REAL_HARMONICS, SUBSHELL_LETTERS, harmonicsOf, subshellLetter, } from './realHarmonics.ts';
 export type { AtomicSampleRequest, AtomicSampleResult, AtomicSampler, } from './sample.ts';
-export { runAtomicSample, sampleInProcess } from './sample.ts';
+export { runAtomicSample } from './sample.ts';
 export type { Screening } from './screening.ts';
-export { groupRank, slaterScreening } from './screening.ts';
+export { slaterScreening } from './screening.ts';
 //# sourceMappingURL=index.d.ts.map

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

@@ -1 +1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,iBAAiB,EAAE,MAAM,iBAAiB,CAAC;AACzD,OAAO,EACL,aAAa,EACb,4BAA4B,EAC5B,mBAAmB,GACpB,MAAM,iBAAiB,CAAC;AACzB,YAAY,EAAE,aAAa,EAAE,oBAAoB,EAAE,MAAM,qBAAqB,CAAC;AAC/E,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,EACtB,SAAS,GACV,MAAM,qBAAqB,CAAC;AAC7B,YAAY,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAC3C,OAAO,EACL,gBAAgB,EAChB,eAAe,EACf,qBAAqB,GACtB,MAAM,gBAAgB,CAAC;AACxB,YAAY,EAAE,QAAQ,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAC9E,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,kBAAkB,EAClB,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,EACb,WAAW,GACZ,MAAM,4BAA4B,CAAC;AACpC,YAAY,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AACxE,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AACpD,YAAY,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAC5D,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AACxB,YAAY,EAAE,YAAY,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACjE,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACxE,YAAY,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AACvD,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAC5B,YAAY,EACV,mBAAmB,EACnB,kBAAkB,EAClB,aAAa,GACd,MAAM,aAAa,CAAC;AACrB,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC/D,YAAY,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAChD,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,gBAAgB,EAAE,MAAM,iBAAiB,CAAC;AACxD,OAAO,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AACvD,YAAY,EAAE,aAAa,EAAE,oBAAoB,EAAE,MAAM,qBAAqB,CAAC;AAC/E,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAC7B,YAAY,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAC3C,OAAO,EAAE,gBAAgB,EAAE,qBAAqB,EAAE,MAAM,gBAAgB,CAAC;AACzE,YAAY,EAAE,QAAQ,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAC9E,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,4BAA4B,CAAC;AACpC,YAAY,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AACxE,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AACpD,YAAY,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAChF,YAAY,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAC5D,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AACxB,YAAY,EAAE,YAAY,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACjE,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACxE,YAAY,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AACvD,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAC5B,YAAY,EACV,mBAAmB,EACnB,kBAAkB,EAClB,aAAa,GACd,MAAM,aAAa,CAAC;AACrB,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC9C,YAAY,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAChD,OAAO,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}

package/lib/orbital/core/index.js

@@ -1,12 +1,13 @@
-export { atomicGridBox, createAtomicOrbitalEvaluator, sampleAtomicOrbital, } from "./atomicGrid.js";
-export { atomicOrbitalsOf, defaultOrbitalId, findAtomicOrbital, hydrogenicParametersOf, orbitalId, } from "./atomicOrbitals.js";
-export { BOHR_IN_ANGSTROM, ENCLOSED_WEIGHT, RYDBERG_ELECTRONVOLTS, } from "./constants.js";
-export { ELEMENT_ANOMALIES, HIGHEST_ATOMIC_NUMBER, MADELUNG_ORDER, NOBLE_GASES, assertAtomicNumber, aufbauConfigurationOf, configurationOf, coreAtomicNumber, formatConfiguration, formatOccupancy, isAnomalous, subshellCapacity, subshellLabel, superscript, } from "./electronConfiguration.js";
+export { atomicGridResolution } from "./atomicGrid.js";
+export { atomicOrbitalsOf, defaultOrbitalId, findAtomicOrbital, hydrogenicParametersOf, } from "./atomicOrbitals.js";
+export { BOHR_IN_ANGSTROM, RYDBERG_ELECTRONVOLTS } from "./constants.js";
+export { ELEMENT_ANOMALIES, HIGHEST_ATOMIC_NUMBER, MADELUNG_ORDER, NOBLE_GASES, aufbauConfigurationOf, configurationOf, coreAtomicNumber, formatConfiguration, formatOccupancy, isAnomalous, subshellCapacity, subshellLabel, } from "./electronConfiguration.js";
 export { evaluateGrid, gridIndex } from "./grid.js";
+export { enclosedReach, isocontourCutoff, orbitalContour } from "./isovalue.js";
 export { createRadialFunction, enclosingRadius, meanRadius, orbitalEnergy, radialAmplitude, radialNodeCount, radialNodeRadii, radialProfile, } from "./hydrogenic.js";
 export { hundDistribution, outermostShell, withoutOutermostElectron, } from "./occupancy.js";
 export { DEFAULT_PHASE_PALETTE_ID, PHASE_PALETTES } from "./palette.js";
 export { REAL_HARMONICS, SUBSHELL_LETTERS, harmonicsOf, subshellLetter, } from "./realHarmonics.js";
-export { runAtomicSample, sampleInProcess } from "./sample.js";
-export { groupRank, slaterScreening } from "./screening.js";
+export { runAtomicSample } from "./sample.js";
+export { slaterScreening } from "./screening.js";
 //# sourceMappingURL=index.js.map

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

@@ -1 +1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AACA,OAAO,EACL,aAAa,EACb,4BAA4B,EAC5B,mBAAmB,GACpB,MAAM,iBAAiB,CAAC;AAEzB,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,EACtB,SAAS,GACV,MAAM,qBAAqB,CAAC;AAE7B,OAAO,EACL,gBAAgB,EAChB,eAAe,EACf,qBAAqB,GACtB,MAAM,gBAAgB,CAAC;AAExB,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,kBAAkB,EAClB,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,EACb,WAAW,GACZ,MAAM,4BAA4B,CAAC;AAEpC,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AAEpD,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AAExB,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAExE,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAM5B,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAE/D,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAEvD,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAE7B,OAAO,EAAE,gBAAgB,EAAE,qBAAqB,EAAE,MAAM,gBAAgB,CAAC;AAEzE,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,GACd,MAAM,4BAA4B,CAAC;AAEpC,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,gBAAgB,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAEhF,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AAExB,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAExE,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAM5B,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAE9C,OAAO,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}

package/lib/orbital/core/isovalue.d.ts

@@ -0,0 +1,60 @@
+/**
+ * Choosing the value a signed wavefunction's isosurface is drawn at.
+ *
+ * The surface is named by how much of the electron it holds, not by an
+ * amplitude: `ENCLOSED_WEIGHT` of `∫|ψ|² dV` inside it and the tail
+ * outside. On a uniform grid that is a weighted quantile of the samples, and
+ * the isovalue is the `|ψ|` at which the quantile falls.
+ *
+ * molstar ships `computeOrbitalIsocontourValues` for the same job, and it
+ * cannot be used here. It abandons any field whose mean `ψ²` is under an
+ * absolute `1e-5` and returns no isovalue at all — a guard against degenerate
+ * data that instead reads the amplitude *scale*. Amplitudes are Å^(-3/2), so a
+ * diffuse orbital is normalised straight into that range and draws nothing:
+ * caesium's 6s reaches 13 Å, and 2588 of the 7460 orbitals lcao.cheminfo.org
+ * offers came back blank. A quantile has no scale of its own and cannot.
+ *
+ * Every pass below touches each of the million-odd samples, so all of them are
+ * indexed loops: `for…of` over a `Float32Array` measures 6.7× slower.
+ */
+import type { OrbitalGrid } from './grid.ts';
+/**
+ * The `|ψ|` whose surface encloses a given share of the sampled electron.
+ * @param data - The sampled amplitudes.
+ * @param enclosedWeight - Share of `∑ψ²` to hold inside, between 0 and 1.
+ * @returns The isovalue, or 0 when the field is empty — a nodeless orbital
+ * sampled where it has no amplitude at all.
+ * @throws {Error} When `enclosedWeight` is outside `(0, 1)`.
+ */
+export declare function isocontourCutoff(data: Float32Array, enclosedWeight?: number): number;
+/**
+ * How far from the centre of the box the drawn surface actually reaches.
+ *
+ * Molstar sizes a volume representation's bounding sphere from the whole
+ * sampled box, which is deliberately larger than the isosurface inside it, so a
+ * camera framing that sphere leaves the orbital a quarter of the frame wide.
+ * Measuring the samples that are really enclosed gives the camera the extent it
+ * has to fill.
+ * @param field - The sampled field.
+ * @param cutoff - The isovalue the surfaces are drawn at.
+ * @returns The reach in ångström, or 0 when nothing is enclosed.
+ */
+export declare function enclosedReach(field: OrbitalGrid, cutoff: number): number;
+/** Which isovalue each phase is drawn at, and how far the pair reaches. */
+export interface OrbitalContour {
+    /** `|ψ|` on the surface; 0 when there is nothing to draw. */
+    cutoff: number;
+    /** Distance from the centre of the box to the outermost enclosed sample. */
+    reach: number;
+}
+/**
+ * The isovalue and the extent of one sampled orbital's surface pair.
+ *
+ * Both phases come from one cutoff, so they can never disagree about where the
+ * node between them is.
+ * @param field - The sampled field.
+ * @param enclosedWeight - Share of `∑ψ²` to hold inside.
+ * @returns See {@link OrbitalContour}.
+ */
+export declare function orbitalContour(field: OrbitalGrid, enclosedWeight?: number): OrbitalContour;
+//# sourceMappingURL=isovalue.d.ts.map

package/lib/orbital/core/isovalue.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"isovalue.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/isovalue.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;GAkBG;AAGH,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAE7C;;;;;;;GAOG;AACH,wBAAgB,gBAAgB,CAC9B,IAAI,EAAE,YAAY,EAClB,cAAc,GAAE,MAAwB,GACvC,MAAM,CAwCR;AAED;;;;;;;;;;;GAWG;AACH,wBAAgB,aAAa,CAAC,KAAK,EAAE,WAAW,EAAE,MAAM,EAAE,MAAM,GAAG,MAAM,CAuBxE;AAED,2EAA2E;AAC3E,MAAM,WAAW,cAAc;IAC7B,6DAA6D;IAC7D,MAAM,EAAE,MAAM,CAAC;IACf,4EAA4E;IAC5E,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;;GAQG;AACH,wBAAgB,cAAc,CAC5B,KAAK,EAAE,WAAW,EAClB,cAAc,GAAE,MAAwB,GACvC,cAAc,CAGhB"}

package/lib/orbital/core/isovalue.js

@@ -0,0 +1,128 @@
+/**
+ * Choosing the value a signed wavefunction's isosurface is drawn at.
+ *
+ * The surface is named by how much of the electron it holds, not by an
+ * amplitude: `ENCLOSED_WEIGHT` of `∫|ψ|² dV` inside it and the tail
+ * outside. On a uniform grid that is a weighted quantile of the samples, and
+ * the isovalue is the `|ψ|` at which the quantile falls.
+ *
+ * molstar ships `computeOrbitalIsocontourValues` for the same job, and it
+ * cannot be used here. It abandons any field whose mean `ψ²` is under an
+ * absolute `1e-5` and returns no isovalue at all — a guard against degenerate
+ * data that instead reads the amplitude *scale*. Amplitudes are Å^(-3/2), so a
+ * diffuse orbital is normalised straight into that range and draws nothing:
+ * caesium's 6s reaches 13 Å, and 2588 of the 7460 orbitals lcao.cheminfo.org
+ * offers came back blank. A quantile has no scale of its own and cannot.
+ *
+ * Every pass below touches each of the million-odd samples, so all of them are
+ * indexed loops: `for…of` over a `Float32Array` measures 6.7× slower.
+ */
+import { ENCLOSED_WEIGHT } from "./constants.js";
+/**
+ * The `|ψ|` whose surface encloses a given share of the sampled electron.
+ * @param data - The sampled amplitudes.
+ * @param enclosedWeight - Share of `∑ψ²` to hold inside, between 0 and 1.
+ * @returns The isovalue, or 0 when the field is empty — a nodeless orbital
+ * sampled where it has no amplitude at all.
+ * @throws {Error} When `enclosedWeight` is outside `(0, 1)`.
+ */
+export function isocontourCutoff(data, enclosedWeight = ENCLOSED_WEIGHT) {
+    if (!(enclosedWeight > 0) || enclosedWeight >= 1) {
+        throw new RangeError('the enclosed weight must be in (0, 1)');
+    }
+    let total = 0;
+    let peak = 0;
+    for (let index = data.length - 1; index >= 0; index--) {
+        const value = data[index];
+        const weight = value * value;
+        total += weight;
+        if (weight > peak)
+            peak = weight;
+    }
+    if (!(total > 0))
+        return 0;
+    // Bins are logarithmic because a wavefunction spans decades between its peak
+    // and its tail while the isovalue sits far below the peak: linear bins would
+    // drop every sample that decides the answer into the first one.
+    const bins = new Float64Array(BIN_COUNT);
+    const peakLogarithm = Math.log2(peak);
+    for (let index = data.length - 1; index >= 0; index--) {
+        const value = data[index];
+        const weight = value * value;
+        if (weight === 0)
+            continue;
+        const bin = Math.floor((peakLogarithm - Math.log2(weight)) * BINS_PER_OCTAVE);
+        const clamped = bin < 0 ? 0 : Math.min(bin, BIN_COUNT - 1);
+        bins[clamped] = bins[clamped] + weight;
+    }
+    const target = total * enclosedWeight;
+    let running = 0;
+    for (let bin = 0; bin < BIN_COUNT; bin++) {
+        running += bins[bin];
+        // Everything above this bin's lower edge is what has just been counted.
+        if (running >= target) {
+            return Math.sqrt(peak * 2 ** (-(bin + 1) / BINS_PER_OCTAVE));
+        }
+    }
+    return 0;
+}
+/**
+ * How far from the centre of the box the drawn surface actually reaches.
+ *
+ * Molstar sizes a volume representation's bounding sphere from the whole
+ * sampled box, which is deliberately larger than the isosurface inside it, so a
+ * camera framing that sphere leaves the orbital a quarter of the frame wide.
+ * Measuring the samples that are really enclosed gives the camera the extent it
+ * has to fill.
+ * @param field - The sampled field.
+ * @param cutoff - The isovalue the surfaces are drawn at.
+ * @returns The reach in ångström, or 0 when nothing is enclosed.
+ */
+export function enclosedReach(field, cutoff) {
+    if (!(cutoff > 0))
+        return 0;
+    const { data, dimensions, origin, spacing } = field;
+    const [countX, countY, countZ] = dimensions;
+    const centreX = origin.x + ((countX - 1) * spacing) / 2;
+    const centreY = origin.y + ((countY - 1) * spacing) / 2;
+    const centreZ = origin.z + ((countZ - 1) * spacing) / 2;
+    let furthest = 0;
+    let index = 0;
+    for (let indexX = 0; indexX < countX; indexX++) {
+        const dx = origin.x + indexX * spacing - centreX;
+        for (let indexY = 0; indexY < countY; indexY++) {
+            const dy = origin.y + indexY * spacing - centreY;
+            for (let indexZ = 0; indexZ < countZ; indexZ++) {
+                const value = data[index++];
+                if (value < cutoff && value > -cutoff)
+                    continue;
+                const dz = origin.z + indexZ * spacing - centreZ;
+                const squared = dx * dx + dy * dy + dz * dz;
+                if (squared > furthest)
+                    furthest = squared;
+            }
+        }
+    }
+    return Math.sqrt(furthest);
+}
+/**
+ * The isovalue and the extent of one sampled orbital's surface pair.
+ *
+ * Both phases come from one cutoff, so they can never disagree about where the
+ * node between them is.
+ * @param field - The sampled field.
+ * @param enclosedWeight - Share of `∑ψ²` to hold inside.
+ * @returns See {@link OrbitalContour}.
+ */
+export function orbitalContour(field, enclosedWeight = ENCLOSED_WEIGHT) {
+    const cutoff = isocontourCutoff(field.data, enclosedWeight);
+    return { cutoff, reach: enclosedReach(field, cutoff) };
+}
+/**
+ * Bins per doubling of `ψ²`, so the isovalue lands within 2.2% in `|ψ|`.
+ * Finer than the grid spacing can resolve on the surface it produces.
+ */
+const BINS_PER_OCTAVE = 16;
+/** 128 octaves of `ψ²`, far past the dynamic range of a sampled orbital. */
+const BIN_COUNT = 2048;
+//# sourceMappingURL=isovalue.js.map

package/lib/orbital/core/isovalue.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"isovalue.js","sourceRoot":"","sources":["../../../src/orbital/core/isovalue.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;GAkBG;AAEH,OAAO,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC;AAGjD;;;;;;;GAOG;AACH,MAAM,UAAU,gBAAgB,CAC9B,IAAkB,EAClB,iBAAyB,eAAe;IAExC,IAAI,CAAC,CAAC,cAAc,GAAG,CAAC,CAAC,IAAI,cAAc,IAAI,CAAC,EAAE,CAAC;QACjD,MAAM,IAAI,UAAU,CAAC,uCAAuC,CAAC,CAAC;IAChE,CAAC;IACD,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,IAAI,IAAI,GAAG,CAAC,CAAC;IACb,KAAK,IAAI,KAAK,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,KAAK,IAAI,CAAC,EAAE,KAAK,EAAE,EAAE,CAAC;QACtD,MAAM,KAAK,GAAG,IAAI,CAAC,KAAK,CAAW,CAAC;QACpC,MAAM,MAAM,GAAG,KAAK,GAAG,KAAK,CAAC;QAC7B,KAAK,IAAI,MAAM,CAAC;QAChB,IAAI,MAAM,GAAG,IAAI;YAAE,IAAI,GAAG,MAAM,CAAC;IACnC,CAAC;IACD,IAAI,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC;QAAE,OAAO,CAAC,CAAC;IAE3B,6EAA6E;IAC7E,6EAA6E;IAC7E,gEAAgE;IAChE,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,SAAS,CAAC,CAAC;IACzC,MAAM,aAAa,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;IACtC,KAAK,IAAI,KAAK,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,KAAK,IAAI,CAAC,EAAE,KAAK,EAAE,EAAE,CAAC;QACtD,MAAM,KAAK,GAAG,IAAI,CAAC,KAAK,CAAW,CAAC;QACpC,MAAM,MAAM,GAAG,KAAK,GAAG,KAAK,CAAC;QAC7B,IAAI,MAAM,KAAK,CAAC;YAAE,SAAS;QAC3B,MAAM,GAAG,GAAG,IAAI,CAAC,KAAK,CACpB,CAAC,aAAa,GAAG,IAAI,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,GAAG,eAAe,CACtD,CAAC;QACF,MAAM,OAAO,GAAG,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;QAC3D,IAAI,CAAC,OAAO,CAAC,GAAI,IAAI,CAAC,OAAO,CAAY,GAAG,MAAM,CAAC;IACrD,CAAC;IAED,MAAM,MAAM,GAAG,KAAK,GAAG,cAAc,CAAC;IACtC,IAAI,OAAO,GAAG,CAAC,CAAC;IAChB,KAAK,IAAI,GAAG,GAAG,CAAC,EAAE,GAAG,GAAG,SAAS,EAAE,GAAG,EAAE,EAAE,CAAC;QACzC,OAAO,IAAI,IAAI,CAAC,GAAG,CAAW,CAAC;QAC/B,wEAAwE;QACxE,IAAI,OAAO,IAAI,MAAM,EAAE,CAAC;YACtB,OAAO,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,GAAG,eAAe,CAAC,CAAC,CAAC;QAC/D,CAAC;IACH,CAAC;IACD,OAAO,CAAC,CAAC;AACX,CAAC;AAED;;;;;;;;;;;GAWG;AACH,MAAM,UAAU,aAAa,CAAC,KAAkB,EAAE,MAAc;IAC9D,IAAI,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC;QAAE,OAAO,CAAC,CAAC;IAC5B,MAAM,EAAE,IAAI,EAAE,UAAU,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IACpD,MAAM,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,OAAO,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC;IACxD,MAAM,OAAO,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC;IACxD,MAAM,OAAO,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC;IACxD,IAAI,QAAQ,GAAG,CAAC,CAAC;IACjB,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;QAC/C,MAAM,EAAE,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,GAAG,OAAO,CAAC;QACjD,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;YAC/C,MAAM,EAAE,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,GAAG,OAAO,CAAC;YACjD,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;gBAC/C,MAAM,KAAK,GAAG,IAAI,CAAC,KAAK,EAAE,CAAW,CAAC;gBACtC,IAAI,KAAK,GAAG,MAAM,IAAI,KAAK,GAAG,CAAC,MAAM;oBAAE,SAAS;gBAChD,MAAM,EAAE,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,GAAG,OAAO,CAAC;gBACjD,MAAM,OAAO,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,CAAC;gBAC5C,IAAI,OAAO,GAAG,QAAQ;oBAAE,QAAQ,GAAG,OAAO,CAAC;YAC7C,CAAC;QACH,CAAC;IACH,CAAC;IACD,OAAO,IAAI,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;AAC7B,CAAC;AAUD;;;;;;;;GAQG;AACH,MAAM,UAAU,cAAc,CAC5B,KAAkB,EAClB,iBAAyB,eAAe;IAExC,MAAM,MAAM,GAAG,gBAAgB,CAAC,KAAK,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;IAC5D,OAAO,EAAE,MAAM,EAAE,KAAK,EAAE,aAAa,CAAC,KAAK,EAAE,MAAM,CAAC,EAAE,CAAC;AACzD,CAAC;AAED;;;GAGG;AACH,MAAM,eAAe,GAAG,EAAE,CAAC;AAE3B,4EAA4E;AAC5E,MAAM,SAAS,GAAG,IAAI,CAAC"}

package/lib/orbital/core/sample.d.ts

@@ -10,7 +10,9 @@
  * implements this contract in a worker and hands `AtomicOrbitalViewer` the
  * `sample` prop; one that does not gets the in-process version for free.
  */
+import type { ResolutionLimits } from './atomicGrid.ts';
 import type { OrbitalGrid } from './grid.ts';
+import type { OrbitalContour } from './isovalue.ts';
 /** Which orbital to sample, and how finely. */
 export interface AtomicSampleRequest {
     /** Proton count, 1 to 118. */
@@ -19,14 +21,26 @@ export interface AtomicSampleRequest {
     orbitalId: string;
     /**
      * Samples along each edge of the cube. The cost is the cube of this.
+     *
+     * A number fixes the resolution. {@link ResolutionLimits} lets the orbital's
+     * own shape pick one between the two, which is what a nested orbital needs —
+     * see {@link atomicGridResolution}.
      * @default 56
      */
-    resolution?: number;
+    resolution?: number | ResolutionLimits;
 }
 /** What one sampling job produces. */
 export interface AtomicSampleResult {
     /** The signed field, ready for an isosurface. */
     grid: OrbitalGrid;
+    /**
+     * The isovalue both phases are drawn at, and how far the pair reaches.
+     *
+     * Measured here rather than beside the renderer: both passes are O(samples),
+     * and at the resolutions a nested orbital asks for that is over a million of
+     * them on whichever thread runs this.
+     */
+    contour: OrbitalContour;
     /** Radii of the orbital's radial nodes, ångström, ascending. */
     nodeRadii: number[];
 }

package/lib/orbital/core/sample.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"sample.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/sample.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AASH,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAG7C,+CAA+C;AAC/C,MAAM,WAAW,mBAAmB;IAClC,8BAA8B;IAC9B,YAAY,EAAE,MAAM,CAAC;IACrB,kDAAkD;IAClD,SAAS,EAAE,MAAM,CAAC;IAClB;;;OAGG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;CACrB;AAED,sCAAsC;AACtC,MAAM,WAAW,kBAAkB;IACjC,iDAAiD;IACjD,IAAI,EAAE,WAAW,CAAC;IAClB,gEAAgE;IAChE,SAAS,EAAE,MAAM,EAAE,CAAC;CACrB;AAED;;;;;;;;GAQG;AACH,wBAAgB,eAAe,CAC7B,OAAO,EAAE,mBAAmB,GAC3B,kBAAkB,CAiBpB;AAED,4EAA4E;AAC5E,MAAM,MAAM,aAAa,GAAG,CAC1B,OAAO,EAAE,mBAAmB,KACzB,OAAO,CAAC,kBAAkB,CAAC,CAAC;AAEjC;;;;;GAKG;AACH,eAAO,MAAM,eAAe,EAAE,aAK7B,CAAC"}
+{"version":3,"file":"sample.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/sample.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AAEH,OAAO,KAAK,EAAqB,gBAAgB,EAAE,MAAM,iBAAiB,CAAC;AAO3E,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAE7C,OAAO,KAAK,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAGpD,+CAA+C;AAC/C,MAAM,WAAW,mBAAmB;IAClC,8BAA8B;IAC9B,YAAY,EAAE,MAAM,CAAC;IACrB,kDAAkD;IAClD,SAAS,EAAE,MAAM,CAAC;IAClB;;;;;;;OAOG;IACH,UAAU,CAAC,EAAE,MAAM,GAAG,gBAAgB,CAAC;CACxC;AAED,sCAAsC;AACtC,MAAM,WAAW,kBAAkB;IACjC,iDAAiD;IACjD,IAAI,EAAE,WAAW,CAAC;IAClB;;;;;;OAMG;IACH,OAAO,EAAE,cAAc,CAAC;IACxB,gEAAgE;IAChE,SAAS,EAAE,MAAM,EAAE,CAAC;CACrB;AAED;;;;;;;;GAQG;AACH,wBAAgB,eAAe,CAC7B,OAAO,EAAE,mBAAmB,GAC3B,kBAAkB,CAuBpB;AAED,4EAA4E;AAC5E,MAAM,MAAM,aAAa,GAAG,CAC1B,OAAO,EAAE,mBAAmB,KACzB,OAAO,CAAC,kBAAkB,CAAC,CAAC;AAEjC;;;;;GAKG;AACH,eAAO,MAAM,eAAe,EAAE,aAK7B,CAAC"}

package/lib/orbital/core/sample.js

@@ -10,9 +10,10 @@
  * implements this contract in a worker and hands `AtomicOrbitalViewer` the
  * `sample` prop; one that does not gets the in-process version for free.
  */
-import { sampleAtomicOrbital } from "./atomicGrid.js";
+import { atomicGridResolution, sampleAtomicOrbital } from "./atomicGrid.js";
 import { atomicOrbitalsOf, findAtomicOrbital, hydrogenicParametersOf, } from "./atomicOrbitals.js";
 import { radialNodeRadii } from "./hydrogenic.js";
+import { orbitalContour } from "./isovalue.js";
 /**
  * Sample one atomic orbital onto a grid.
  *
@@ -32,10 +33,16 @@ export function runAtomicSample(request) {
             .join(', ')}.`);
     }
     const options = {};
-    if (resolution !== undefined)
+    if (typeof resolution === 'number') {
         options.resolution = resolution;
+    }
+    else if (resolution !== undefined) {
+        options.resolution = atomicGridResolution(orbital, resolution);
+    }
+    const grid = sampleAtomicOrbital(orbital, options);
     return {
-        grid: sampleAtomicOrbital(orbital, options),
+        grid,
+        contour: orbitalContour(grid),
         nodeRadii: radialNodeRadii(hydrogenicParametersOf(orbital)),
     };
 }

package/lib/orbital/core/sample.js.map

@@ -1 +1 @@
-{"version":3,"file":"sample.js","sourceRoot":"","sources":["../../../src/orbital/core/sample.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AAGH,OAAO,EAAE,mBAAmB,EAAE,MAAM,iBAAiB,CAAC;AACtD,OAAO,EACL,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAE7B,OAAO,EAAE,eAAe,EAAE,MAAM,iBAAiB,CAAC;AAuBlD;;;;;;;;GAQG;AACH,MAAM,UAAU,eAAe,CAC7B,OAA4B;IAE5B,MAAM,EAAE,YAAY,EAAE,SAAS,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IACxD,MAAM,QAAQ,GAAG,gBAAgB,CAAC,YAAY,CAAC,CAAC;IAChD,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,EAAE,SAAS,CAAC,CAAC;IACvD,IAAI,OAAO,KAAK,IAAI,EAAE,CAAC;QACrB,MAAM,IAAI,KAAK,CACb,WAAW,YAAY,mBAAmB,SAAS,YAAY,QAAQ;aACpE,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,EAAE,CAAC;aACxB,IAAI,CAAC,IAAI,CAAC,GAAG,CACjB,CAAC;IACJ,CAAC;IACD,MAAM,OAAO,GAAsB,EAAE,CAAC;IACtC,IAAI,UAAU,KAAK,SAAS;QAAE,OAAO,CAAC,UAAU,GAAG,UAAU,CAAC;IAC9D,OAAO;QACL,IAAI,EAAE,mBAAmB,CAAC,OAAO,EAAE,OAAO,CAAC;QAC3C,SAAS,EAAE,eAAe,CAAC,sBAAsB,CAAC,OAAO,CAAC,CAAC;KAC5D,CAAC;AACJ,CAAC;AAOD;;;;;GAKG;AACH,MAAM,CAAC,MAAM,eAAe,GAAkB,KAAK,EAAE,OAAO,EAAE,EAAE;IAC9D,MAAM,IAAI,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QAC5B,UAAU,CAAC,OAAO,EAAE,CAAC,CAAC,CAAC;IACzB,CAAC,CAAC,CAAC;IACH,OAAO,eAAe,CAAC,OAAO,CAAC,CAAC;AAClC,CAAC,CAAC"}
+{"version":3,"file":"sample.js","sourceRoot":"","sources":["../../../src/orbital/core/sample.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AAGH,OAAO,EAAE,oBAAoB,EAAE,mBAAmB,EAAE,MAAM,iBAAiB,CAAC;AAC5E,OAAO,EACL,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,GACvB,MAAM,qBAAqB,CAAC;AAE7B,OAAO,EAAE,eAAe,EAAE,MAAM,iBAAiB,CAAC;AAElD,OAAO,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAmC/C;;;;;;;;GAQG;AACH,MAAM,UAAU,eAAe,CAC7B,OAA4B;IAE5B,MAAM,EAAE,YAAY,EAAE,SAAS,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IACxD,MAAM,QAAQ,GAAG,gBAAgB,CAAC,YAAY,CAAC,CAAC;IAChD,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,EAAE,SAAS,CAAC,CAAC;IACvD,IAAI,OAAO,KAAK,IAAI,EAAE,CAAC;QACrB,MAAM,IAAI,KAAK,CACb,WAAW,YAAY,mBAAmB,SAAS,YAAY,QAAQ;aACpE,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,EAAE,CAAC;aACxB,IAAI,CAAC,IAAI,CAAC,GAAG,CACjB,CAAC;IACJ,CAAC;IACD,MAAM,OAAO,GAAsB,EAAE,CAAC;IACtC,IAAI,OAAO,UAAU,KAAK,QAAQ,EAAE,CAAC;QACnC,OAAO,CAAC,UAAU,GAAG,UAAU,CAAC;IAClC,CAAC;SAAM,IAAI,UAAU,KAAK,SAAS,EAAE,CAAC;QACpC,OAAO,CAAC,UAAU,GAAG,oBAAoB,CAAC,OAAO,EAAE,UAAU,CAAC,CAAC;IACjE,CAAC;IACD,MAAM,IAAI,GAAG,mBAAmB,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;IACnD,OAAO;QACL,IAAI;QACJ,OAAO,EAAE,cAAc,CAAC,IAAI,CAAC;QAC7B,SAAS,EAAE,eAAe,CAAC,sBAAsB,CAAC,OAAO,CAAC,CAAC;KAC5D,CAAC;AACJ,CAAC;AAOD;;;;;GAKG;AACH,MAAM,CAAC,MAAM,eAAe,GAAkB,KAAK,EAAE,OAAO,EAAE,EAAE;IAC9D,MAAM,IAAI,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QAC5B,UAAU,CAAC,OAAO,EAAE,CAAC,CAAC,CAAC;IACzB,CAAC,CAAC,CAAC;IACH,OAAO,eAAe,CAAC,OAAO,CAAC,CAAC;AAClC,CAAC,CAAC"}

package/lib/orbital/ui/AtomicOrbitalCanvas.d.ts

@@ -6,6 +6,7 @@
  * reason the two components are separate files.
  */
 import type { ReactElement } from 'react';
+import type { ResolutionLimits } from '../core/atomicGrid.ts';
 import type { PhasePalette } from '../core/palette.ts';
 import type { AtomicSampler } from '../core/sample.ts';
 /** Props of {@link AtomicOrbitalCanvas}. */
@@ -21,9 +22,13 @@ export interface AtomicOrbitalCanvasProps {
     palette?: PhasePalette;
     /**
      * Samples along each edge of the cube; the cost is the cube of it.
+     *
+     * A number fixes it. A {@link ResolutionLimits} pair lets each orbital's own
+     * shape pick a resolution between the two, which is what the orbitals with
+     * inner shells packed against the nucleus need.
      * @default 56
      */
-    resolution?: number;
+    resolution?: number | ResolutionLimits;
     /**
      * Whether the scene turns on its own, which is what makes a still screenshot
      * of a 3D shape readable.

package/lib/orbital/ui/AtomicOrbitalCanvas.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"AtomicOrbitalCanvas.d.ts","sourceRoot":"","sources":["../../../src/orbital/ui/AtomicOrbitalCanvas.tsx"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAGzD,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AAEvD,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,mBAAmB,CAAC;AAMvD,4CAA4C;AAC5C,MAAM,WAAW,wBAAwB;IACvC,6CAA6C;IAC7C,YAAY,EAAE,MAAM,CAAC;IACrB,wCAAwC;IACxC,SAAS,EAAE,MAAM,CAAC;IAClB;;;OAGG;IACH,OAAO,CAAC,EAAE,YAAY,CAAC;IACvB;;;OAGG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;;OAIG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;;OAIG;IACH,MAAM,CAAC,EAAE,aAAa,CAAC;IACvB;;;;OAIG;IACH,WAAW,CAAC,EAAE,CAAC,KAAK,EAAE,MAAM,EAAE,KAAK,IAAI,CAAC;IACxC;;;OAGG;IACH,OAAO,CAAC,EAAE,CAAC,OAAO,EAAE,MAAM,KAAK,IAAI,CAAC;CACrC;AAED;;;;GAIG;AACH,wBAAgB,mBAAmB,CACjC,KAAK,EAAE,wBAAwB,GAC9B,YAAY,CAkFd"}
+{"version":3,"file":"AtomicOrbitalCanvas.d.ts","sourceRoot":"","sources":["../../../src/orbital/ui/AtomicOrbitalCanvas.tsx"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAGzD,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC9D,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AAEvD,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,mBAAmB,CAAC;AAMvD,4CAA4C;AAC5C,MAAM,WAAW,wBAAwB;IACvC,6CAA6C;IAC7C,YAAY,EAAE,MAAM,CAAC;IACrB,wCAAwC;IACxC,SAAS,EAAE,MAAM,CAAC;IAClB;;;OAGG;IACH,OAAO,CAAC,EAAE,YAAY,CAAC;IACvB;;;;;;;OAOG;IACH,UAAU,CAAC,EAAE,MAAM,GAAG,gBAAgB,CAAC;IACvC;;;;OAIG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;;OAIG;IACH,MAAM,CAAC,EAAE,aAAa,CAAC;IACvB;;;;OAIG;IACH,WAAW,CAAC,EAAE,CAAC,KAAK,EAAE,MAAM,EAAE,KAAK,IAAI,CAAC;IACxC;;;OAGG;IACH,OAAO,CAAC,EAAE,CAAC,OAAO,EAAE,MAAM,KAAK,IAAI,CAAC;CACrC;AAED;;;;GAIG;AACH,wBAAgB,mBAAmB,CACjC,KAAK,EAAE,wBAAwB,GAC9B,YAAY,CAkFd"}