react-cheminfo 0.2.0 → 0.3.0

package/README.md

@@ -25,15 +25,22 @@ npm i react-cheminfo
 dependencies: a site already has them, and a second copy of `react-science`
 would mean two Blueprint style trees in one page.
 
-## Two entry points
+## Three entry points
 
-| Import                | Holds                                                                         |
-| --------------------- | ----------------------------------------------------------------------------- |
-| `react-cheminfo/ui`   | the React components                                                          |
-| `react-cheminfo/core` | the framework-free logic — citation formats, the site list — with no React in |
+| Import                   | Holds                                                                         | Costs          |
+| ------------------------ | ----------------------------------------------------------------------------- | -------------- |
+| `react-cheminfo/core`    | the framework-free logic — citation formats, the site list, the orbital maths | nothing        |
+| `react-cheminfo/ui`      | the React components of a site header                                         | React          |
+| `react-cheminfo/orbital` | the 3D atomic-orbital viewer                                                  | React, molstar |
 
 A backend serving an RIS endpoint, and every unit test of that logic, therefore
-load no React at all.
+load no React at all — and a worker sampling an orbital loads neither React nor
+molstar.
+
+The orbital viewer has its own door because **molstar is several megabytes**: a
+site that only wants the Tools menu must never be made to carry it. `molstar` is
+an optional peer dependency, so `npm i react-cheminfo` installs nothing extra
+until a site actually imports `react-cheminfo/orbital`.
 
 The sources are organised the other way round — one folder per component
 (`src/citation`, `src/ecosystem`), each holding a `core/` and a `ui/` half — and
@@ -91,6 +98,40 @@ import { EcosystemButton } from 'react-cheminfo/ui';
 - A tile **lights up in the colour of the site it opens**, so running the
   pointer down the grid is what makes the pairs of colours read.
 
+### `AtomicOrbitalViewer`
+
+One hydrogen-like atomic orbital, screened by Slater's rules, sampled in the
+browser and drawn as a signed isosurface with molstar.
+
+```tsx
+import { AtomicOrbitalViewer } from 'react-cheminfo/orbital';
+
+<AtomicOrbitalViewer atomicNumber={26} orbitalId="3dz2" />;
+```
+
+- The **maths is exact**, not a cartoon: a hydrogen-like radial function with its
+  `n − ℓ − 1` nodes, times a real spherical harmonic with its ℓ angular ones.
+  The Slater orbital a hybridisation model uses is nodeless and would draw a 3s
+  exactly like a 1s, only fatter.
+- The canvas is behind a `React.lazy` boundary and **nothing this entry point
+  exports pulls molstar in statically**, so a page that never draws an orbital
+  never downloads it.
+- A **WebGL probe runs before molstar is touched** (`probeViewerCapability`), so
+  a locked-down school machine gets a sentence rather than a blank rectangle.
+- Every orbital is drawn at one canonical size. Molstar's camera clamps its near
+  plane, so uranium's 4f — which reaches 0.35 Å — would otherwise stay a dot in
+  the corner; the true extent is reported as ⟨r⟩ instead.
+- `sample` accepts a worker-backed sampler when a site would rather not spend
+  ~25 ms of its main thread per orbital. `runAtomicSample` from
+  `react-cheminfo/core` is the function that worker calls, and it imports
+  neither React nor molstar.
+
+The maths is exported on its own from `react-cheminfo/core` —
+`atomicOrbitalsOf`, `configurationOf`, `slaterScreening`, `radialProfile`,
+`radialNodeRadii`, `sampleAtomicOrbital` — so a site can draw its own radial
+plot, list an element's orbitals, or print a screened charge without mounting
+anything.
+
 Each mark keeps the geometry of that site's own logo where it has one, redrawn
 on a plate of the site's own colour so every mark of the family still reads as
 one row, and carrying the site's answering colour on exactly one element —

package/lib/core.d.ts

@@ -1,3 +1,4 @@
 export * from './citation/core/index.ts';
 export * from './ecosystem/core/index.ts';
+export * from './orbital/core/index.ts';
 //# sourceMappingURL=core.d.ts.map

package/lib/core.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"core.d.ts","sourceRoot":"","sources":["../src/core.ts"],"names":[],"mappings":"AAAA,cAAc,0BAA0B,CAAC;AACzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,yBAAyB,CAAC"}

package/lib/core.js

@@ -1,3 +1,4 @@
 export * from "./citation/core/index.js";
 export * from "./ecosystem/core/index.js";
+export * from "./orbital/core/index.js";
 //# sourceMappingURL=core.js.map

package/lib/core.js.map

@@ -1 +1 @@
-{"version":3,"file":"core.js","sourceRoot":"","sources":["../src/core.ts"],"names":[],"mappings":"AAAA,cAAc,0BAA0B,CAAC;AACzC,cAAc,2BAA2B,CAAC"}
+{"version":3,"file":"core.js","sourceRoot":"","sources":["../src/core.ts"],"names":[],"mappings":"AAAA,cAAc,0BAA0B,CAAC;AACzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,yBAAyB,CAAC"}

package/lib/ecosystem/core/sites.d.ts

@@ -1,5 +1,5 @@
 /** The sites the menu links to, in the order they are listed. */
-export type SiteId = 'inchi' | 'vcl' | 'smiles' | 'chemcalc' | 'nmrium' | 'surge' | 'tex' | 'lcao' | 'regexp' | 'pdb' | 'elucidation' | 'equilibrium' | 'polycarp';
+export type SiteId = 'inchi' | 'vcl' | 'smiles' | 'chemcalc' | 'nmrium' | 'surge' | 'tex' | 'lcao' | 'regexp' | 'pdb' | 'elucidation' | 'equilibrium' | 'polycarp' | '3d' | 'pt';
 export interface SiteName {
     /** First half of the name, set in the site's leading colour. */
     lead: string;

package/lib/ecosystem/core/sites.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"sites.d.ts","sourceRoot":"","sources":["../../../src/ecosystem/core/sites.ts"],"names":[],"mappings":"AAAA,iEAAiE;AACjE,MAAM,MAAM,MAAM,GACd,OAAO,GACP,KAAK,GACL,QAAQ,GACR,UAAU,GACV,QAAQ,GACR,OAAO,GACP,KAAK,GACL,MAAM,GACN,QAAQ,GACR,KAAK,GACL,aAAa,GACb,aAAa,GACb,UAAU,GACV,IAAI,GACJ,IAAI,CAAC;AAET,MAAM,WAAW,QAAQ;IACvB,gEAAgE;IAChE,IAAI,EAAE,MAAM,CAAC;IACb,uDAAuD;IACvD,GAAG,EAAE,MAAM,CAAC;IACZ;;;;OAIG;IACH,GAAG,CAAC,EAAE,OAAO,CAAC;CACf;AAED,MAAM,WAAW,aAAa;IAC5B,EAAE,EAAE,MAAM,CAAC;IACX,iEAAiE;IACjE,IAAI,EAAE,QAAQ,CAAC;IACf,yDAAyD;IACzD,IAAI,EAAE,MAAM,CAAC;IACb,sCAAsC;IACtC,OAAO,EAAE,MAAM,CAAC;IAChB,uDAAuD;IACvD,KAAK,EAAE,MAAM,CAAC;IACd;;;;OAIG;IACH,QAAQ,EAAE,MAAM,CAAC;IACjB,8EAA8E;IAC9E,IAAI,EAAE,cAAc,CAAC;CACtB;AAED,MAAM,WAAW,cAAc;IAC7B,+CAA+C;IAC/C,KAAK,EAAE,MAAM,CAAC;IACd,wDAAwD;IACxD,MAAM,EAAE,MAAM,CAAC;IACf;;;;OAIG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;CACf;AAED;;;GAGG;AACH,eAAO,MAAM,eAAe,EAAE,SAAS,aAAa,EAwInD,CAAC;AAEF;;;;GAIG;AACH,wBAAgB,OAAO,CAAC,IAAI,EAAE,aAAa,GAAG,MAAM,CAEnD"}

package/lib/ecosystem/core/sites.js

@@ -120,6 +120,24 @@ export const ECOSYSTEM_SITES = [
         brandAlt: '#0c9ba3',
         mark: { plate: '#0d1d37', accent: '#0c9ba3' },
     },
+    {
+        id: '3d',
+        name: { lead: '3d', alt: 'cheminfo', dot: true },
+        host: '3d.cheminfo.org',
+        tagline: 'Conformers in 3D from a structure you draw.',
+        brand: '#155e75',
+        brandAlt: '#b45309',
+        mark: { plate: '#155e75', accent: '#f97316' },
+    },
+    {
+        id: 'pt',
+        name: { lead: 'pt', alt: 'cheminfo', dot: true },
+        host: 'pt.cheminfo.org',
+        tagline: 'The periodic table, coloured, plotted and taken apart.',
+        brand: '#15803d',
+        brandAlt: '#a16207',
+        mark: { plate: '#15803d', accent: '#fbbf24' },
+    },
 ];
 /**
  * The address of a site, which is its host over https.

package/lib/ecosystem/core/sites.js.map

@@ -1 +1 @@
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+{"version":3,"file":"sites.js","sourceRoot":"","sources":["../../../src/ecosystem/core/sites.ts"],"names":[],"mappings":"AAgEA;;;GAGG;AACH,MAAM,CAAC,MAAM,eAAe,GAA6B;IACvD;QACE,EAAE,EAAE,OAAO;QACX,IAAI,EAAE,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACnD,IAAI,EAAE,oBAAoB;QAC1B,OAAO,EAAE,sDAAsD;QAC/D,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,KAAK;QACT,IAAI,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACjD,IAAI,EAAE,kBAAkB;QACxB,OAAO,EAAE,uDAAuD;QAChE,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,QAAQ;QACZ,IAAI,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACpD,IAAI,EAAE,qBAAqB;QAC3B,OAAO,EAAE,wDAAwD;QACjE,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,UAAU;QACd,IAAI,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,EAAE;QACnC,IAAI,EAAE,kBAAkB;QACxB,OAAO,EAAE,0DAA0D;QACnE,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,QAAQ;QACZ,IAAI,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,GAAG,EAAE,KAAK,EAAE;QACjC,IAAI,EAAE,gBAAgB;QACtB,OAAO,EAAE,gDAAgD;QACzD,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,OAAO;QACX,IAAI,EAAE,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACnD,IAAI,EAAE,oBAAoB;QAC1B,OAAO,EAAE,qDAAqD;QAC9D,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,KAAK;QACT,IAAI,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACjD,IAAI,EAAE,kBAAkB;QACxB,OAAO,EAAE,mDAAmD;QAC5D,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,MAAM;QACV,IAAI,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QAClD,IAAI,EAAE,mBAAmB;QACzB,OAAO,EAAE,8CAA8C;QACvD,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE,IAAI,EAAE,SAAS,EAAE;KAC/D;IACD;QACE,EAAE,EAAE,QAAQ;QACZ,IAAI,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACpD,IAAI,EAAE,qBAAqB;QAC3B,OAAO,EAAE,iDAAiD;QAC1D,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,KAAK;QACT,IAAI,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACjD,IAAI,EAAE,kBAAkB;QACxB,OAAO,EAAE,6CAA6C;QACtD,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,aAAa;QACjB,IAAI,EAAE,EAAE,IAAI,EAAE,aAAa,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QACzD,IAAI,EAAE,0BAA0B;QAChC,OAAO,EAAE,mDAAmD;QAC5D,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,aAAa;QACjB,IAAI,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,GAAG,EAAE,SAAS,EAAE;QACtC,IAAI,EAAE,0BAA0B;QAChC,OAAO,EAAE,2DAA2D;QACpE,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,UAAU;QACd,IAAI,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,EAAE;QACnC,IAAI,EAAE,uBAAuB;QAC7B,OAAO,EAAE,2DAA2D;QACpE,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,IAAI;QACR,IAAI,EAAE,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QAChD,IAAI,EAAE,iBAAiB;QACvB,OAAO,EAAE,6CAA6C;QACtD,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;IACD;QACE,EAAE,EAAE,IAAI;QACR,IAAI,EAAE,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,EAAE,UAAU,EAAE,GAAG,EAAE,IAAI,EAAE;QAChD,IAAI,EAAE,iBAAiB;QACvB,OAAO,EAAE,wDAAwD;QACjE,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,SAAS;QACnB,IAAI,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,SAAS,EAAE;KAC9C;CACF,CAAC;AAEF;;;;GAIG;AACH,MAAM,UAAU,OAAO,CAAC,IAAmB;IACzC,OAAO,WAAW,IAAI,CAAC,IAAI,GAAG,CAAC;AACjC,CAAC"}

package/lib/ecosystem/ui/glyphs.d.ts

@@ -0,0 +1,16 @@
+/**
+ * The drawing on each site's plate.
+ *
+ * One file of pure artwork, so `marks.tsx` stays the eight lines that put a
+ * glyph on a plate and every new site is one entry here rather than a longer
+ * component.
+ *
+ * Each keeps the geometry of that site's own logo where it has one, and carries
+ * the site's answering colour on exactly one element — which is what stops it
+ * collapsing into a flat shape at 16 px.
+ */
+import type { ReactNode } from 'react';
+import type { SiteId } from '../core/sites.ts';
+/** Every mark, keyed by site, drawn on top of its plate. */
+export declare const GLYPHS: Record<SiteId, (alt: string) => ReactNode>;
+//# sourceMappingURL=glyphs.d.ts.map

package/lib/ecosystem/ui/glyphs.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"glyphs.d.ts","sourceRoot":"","sources":["../../../src/ecosystem/ui/glyphs.tsx"],"names":[],"mappings":"AAAA;;;;;;;;;;GAUG;AAEH,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAEvC,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,kBAAkB,CAAC;AAE/C,4DAA4D;AAC5D,eAAO,MAAM,MAAM,EAAE,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,MAAM,KAAK,SAAS,CAoO7D,CAAC"}

package/lib/ecosystem/ui/glyphs.js

@@ -0,0 +1,41 @@
+import { jsx as _jsx, jsxs as _jsxs, Fragment as _Fragment } from "react/jsx-runtime";
+/** Every mark, keyed by site, drawn on top of its plate. */
+export const GLYPHS = {
+    // A hexagon with a tail: the structure, and the string it hashes into.
+    inchi: (alt) => (_jsxs("g", { fill: "none", stroke: alt, strokeWidth: "2.4", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("polygon", { points: "13,6.5 7.7,9.6 7.7,15.7 13,18.8 18.3,15.7 18.3,9.6" }), _jsx("path", { d: "M16.4 16.2 25.2 25" })] })),
+    // The core carrying three R groups, which is what this tool combines.
+    vcl: (alt) => (_jsxs(_Fragment, { children: [_jsxs("g", { fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("path", { d: "M16 9.5 10.8 12.5 10.8 18.5 16 21.5 21.2 18.5 21.2 12.5Z" }), _jsx("path", { d: "M16 9.5 16 5.5M21.2 18.5 24.8 20.6M10.8 18.5 7.2 20.6" })] }), _jsx("circle", { cx: "16", cy: "4.6", r: "2.6", fill: alt }), _jsx("circle", { cx: "25.6", cy: "21.2", r: "2.6", fill: alt }), _jsx("circle", { cx: "6.4", cy: "21.2", r: "2.6", fill: alt })] })),
+    // A ring over the line of characters that writes it down.
+    smiles: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M16 7.5 22.1 11.1 22.1 18.3 16 21.9 9.9 18.3 9.9 11.1Z", fill: "none", stroke: "#ffffff", strokeWidth: "2.2", strokeLinejoin: "round" }), _jsx("path", { d: "M5.5 25.5h21", fill: "none", stroke: alt, strokeWidth: "3", strokeLinecap: "round" })] })),
+    // An isotopic pattern: the answer this one is asked for most.
+    chemcalc: (alt) => (_jsxs("g", { strokeLinecap: "round", strokeWidth: "3.4", fill: "none", children: [_jsx("path", { d: "M9 24V15", stroke: "#ffffff" }), _jsx("path", { d: "M16 24V7", stroke: alt }), _jsx("path", { d: "M23 24V18", stroke: "#ffffff" })] })),
+    // The official NMRium symbol, from `Logo.tsx` of the NMRium sources: the
+    // orange half is theirs, and the half their logo sets in plum is set in white
+    // here because the plate already is that plum.
+    nmrium: (accent) => (_jsxs("g", { fillRule: "evenodd", transform: "translate(5.25 6.25) scale(0.088)", children: [_jsx("path", { fill: accent, d: "M.64,31.7A31.67,31.67,0,0,1,54.72,9.29l0,0A31.66,31.66,0,0,1,64,31.7V190a13.39,13.39,0,0,0,26.77,0V54a31.7,31.7,0,0,1,31.7-31.7V40.58A13.38,13.38,0,0,0,109.13,54V190a31.71,31.71,0,0,1-63.41,0V31.7a13.29,13.29,0,0,0-3.88-9.46l0,0A13.41,13.41,0,0,0,19,31.7V164.82H.64Z" }), _jsx("path", { fill: "#ffffff", d: "M154.21,54v68.17a13.34,13.34,0,0,0,3.89,9.47h0A13.39,13.39,0,0,0,181,122.14V99.32h-.06a31.63,31.63,0,0,1,9.29-22.38l0,0a31.65,31.65,0,0,1,44.8,0l0,0a31.58,31.58,0,0,1,9.3,22.39V118H226V99.32a13.3,13.3,0,0,0-3.89-9.46h0a13.44,13.44,0,0,0-18.93,0l0,0a13.3,13.3,0,0,0-3.83,8.19v24.09a31.7,31.7,0,0,1-54.11,22.42v0a31.66,31.66,0,0,1-9.3-22.4V54Z" })] })),
+    // One formula branching into every structure it can be.
+    surge: (alt) => (_jsxs(_Fragment, { children: [_jsxs("g", { fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("path", { d: "M7 16h6" }), _jsx("path", { d: "M13 16 25 8.5M13 16h12M13 16 25 23.5" })] }), _jsx("circle", { cx: "25", cy: "8.5", r: "3", fill: alt }), _jsx("circle", { cx: "25", cy: "16", r: "3", fill: alt }), _jsx("circle", { cx: "25", cy: "23.5", r: "3", fill: alt })] })),
+    // A radical over its radicand: a formula being set.
+    tex: (alt) => (_jsxs(_Fragment, { children: [_jsx("rect", { x: "18.5", y: "12", width: "8.5", height: "8.5", rx: "1.6", fill: alt }), _jsx("path", { d: "M4.5 15.5h3l3.6 8.2L16.8 7.5h10.4", fill: "none", stroke: "#ffffff", strokeWidth: "2.4", strokeLinecap: "round", strokeLinejoin: "round" })] })),
+    // The site's own favicon: two lobes of opposite phase overlapping end-on,
+    // the simplest sigma bond, in the phase palette its viewer renders with.
+    lcao: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M16 16C16 10.2 13.3 5 9 5S2 10.2 2 16s2.7 11 7 11 7-5.2 7-11z", fill: "#1565c0" }), _jsx("path", { d: "M16 16c0 5.8 2.7 11 7 11s7-5.2 7-11-2.7-11-7-11-7 5.2-7 11z", fill: alt }), _jsx("circle", { cx: "16", cy: "16", r: "2.25", fill: "#37474f" })] })),
+    // The pattern that matches anything, which is where everyone starts.
+    regexp: (alt) => (_jsx("text", { x: "50%", y: "53%", dominantBaseline: "central", textAnchor: "middle", fontFamily: "ui-monospace, SFMono-Regular, Menlo, monospace", fontSize: "18", fontWeight: "700", fill: alt, children: ".*" })),
+    // Three residues of a chain, one of them the ligand you came for.
+    pdb: (alt) => (_jsxs(_Fragment, { children: [_jsx("g", { stroke: "#ffffff", strokeWidth: "1.9", strokeLinecap: "round", fill: "none", opacity: "0.85", children: _jsx("path", { d: "M9.2 12.4 22 15.4 15.6 23Z" }) }), _jsx("circle", { cx: "9.2", cy: "12.4", r: "3.1", fill: "#ffffff" }), _jsx("circle", { cx: "22", cy: "15.4", r: "3.1", fill: "#ffffff" }), _jsx("circle", { cx: "15.6", cy: "23", r: "3.1", fill: alt })] })),
+    // The site's own favicon: a spectrum, and the one signal being assigned.
+    elucidation: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M5 24h4l2-11 2 11h4l2-15 2 15h3l1.5-7 1.5 7", fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round" }), _jsx("circle", { cx: "19", cy: "9", r: "3", fill: alt })] })),
+    // The site's own favicon: the double harpoon, one direction per colour.
+    equilibrium: (alt) => (_jsxs("g", { fill: "none", strokeWidth: "2.5", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("path", { d: "M6.5 12.5h17l-4-4", stroke: "#ffffff" }), _jsx("path", { d: "M25.5 19.5h-17l4 4", stroke: alt })] })),
+    // A chain of monomers, one of them the comonomer written into it.
+    polycarp: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M6.5 20 12.5 12 19.5 20 25.5 12", fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round" }), _jsx("circle", { cx: "6.5", cy: "20", r: "3", fill: "#ffffff" }), _jsx("circle", { cx: "12.5", cy: "12", r: "3", fill: "#ffffff" }), _jsx("circle", { cx: "19.5", cy: "20", r: "3", fill: alt }), _jsx("circle", { cx: "25.5", cy: "12", r: "3", fill: "#ffffff" })] })),
+    // The stepped corner of the table, with the one cell a visitor has picked
+    // carrying the accent — which is what every tool of that site is: the table,
+    // and one element read off it.
+    pt: (alt) => (_jsxs(_Fragment, { children: [_jsxs("g", { fill: "#ffffff", opacity: "0.55", children: [_jsx("rect", { x: "5", y: "6", width: "5", height: "5", rx: "1" }), _jsx("rect", { x: "22", y: "6", width: "5", height: "5", rx: "1" }), _jsx("rect", { x: "5", y: "12.5", width: "5", height: "5", rx: "1" }), _jsx("rect", { x: "11.75", y: "12.5", width: "5", height: "5", rx: "1" }), _jsx("rect", { x: "18.5", y: "12.5", width: "5", height: "5", rx: "1" }), _jsx("rect", { x: "5", y: "19", width: "5", height: "5", rx: "1" }), _jsx("rect", { x: "11.75", y: "19", width: "5", height: "5", rx: "1" })] }), _jsx("rect", { x: "18.5", y: "19", width: "8.5", height: "5", rx: "1", fill: alt })] })),
+    // A stereocentre: two bonds in the plane of the drawing and one wedged out
+    // of it, which is the whole of what this site does to a flat structure.
+    '3d': (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M16 16 16 5.6M16 16 7.2 21.2", fill: "none", stroke: "#ffffff", strokeWidth: "2.4", strokeLinecap: "round" }), _jsx("path", { d: "M16 16 24.2 24 26.9 19.6Z", fill: alt }), _jsx("circle", { cx: "16", cy: "16", r: "2.9", fill: "#ffffff" })] })),
+};
+//# sourceMappingURL=glyphs.js.map

package/lib/ecosystem/ui/glyphs.js.map

@@ -0,0 +1 @@
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package/lib/ecosystem/ui/marks.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"marks.d.ts","sourceRoot":"","sources":["../../../src/ecosystem/ui/marks.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAiB,YAAY,EAAa,MAAM,OAAO,CAAC;AAEpE,OAAO,KAAK,EAAE,aAAa,EAAU,MAAM,kBAAkB,CAAC;AAS9D,MAAM,WAAW,aAAa;IAC5B,kEAAkE;IAClE,IAAI,EAAE,aAAa,CAAC;IACpB;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;CACf;AAED;;;;GAIG;AACH,wBAAgB,QAAQ,CAAC,KAAK,EAAE,aAAa,GAAG,YAAY,CAwB3D"}
+{"version":3,"file":"marks.d.ts","sourceRoot":"","sources":["../../../src/ecosystem/ui/marks.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAEzD,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,kBAAkB,CAAC;AAWtD,MAAM,WAAW,aAAa;IAC5B,kEAAkE;IAClE,IAAI,EAAE,aAAa,CAAC;IACpB;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;CACf;AAED;;;;GAIG;AACH,wBAAgB,QAAQ,CAAC,KAAK,EAAE,aAAa,GAAG,YAAY,CAwB3D"}

package/lib/ecosystem/ui/marks.js

@@ -1,4 +1,5 @@
-import { jsx as _jsx, jsxs as _jsxs, Fragment as _Fragment } from "react/jsx-runtime";
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { GLYPHS } from "./glyphs.js";
 // Every mark is drawn in the same 32×32 box, on a plate of the site's own
 // colour, so every mark of the family still reads as one row. Each keeps the
 // geometry of that site's own logo where it has one, and carries the site's
@@ -14,36 +15,4 @@ export function SiteMark(props) {
     const { site, size = 28 } = props;
     return (_jsxs("svg", { style: MARK_STYLE, width: size, height: size, viewBox: "0 0 32 32", "aria-hidden": "true", focusable: "false", children: [_jsx("rect", { x: site.mark.edge ? 0.5 : 0, y: site.mark.edge ? 0.5 : 0, width: site.mark.edge ? 31 : 32, height: site.mark.edge ? 31 : 32, rx: site.mark.edge ? 6.5 : 7, fill: site.mark.plate, stroke: site.mark.edge }), GLYPHS[site.id](site.mark.accent)] }));
 }
-/** Every mark, keyed by site, drawn on top of its plate. */
-const GLYPHS = {
-    // A hexagon with a tail: the structure, and the string it hashes into.
-    inchi: (alt) => (_jsxs("g", { fill: "none", stroke: alt, strokeWidth: "2.4", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("polygon", { points: "13,6.5 7.7,9.6 7.7,15.7 13,18.8 18.3,15.7 18.3,9.6" }), _jsx("path", { d: "M16.4 16.2 25.2 25" })] })),
-    // The core carrying three R groups, which is what this tool combines.
-    vcl: (alt) => (_jsxs(_Fragment, { children: [_jsxs("g", { fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("path", { d: "M16 9.5 10.8 12.5 10.8 18.5 16 21.5 21.2 18.5 21.2 12.5Z" }), _jsx("path", { d: "M16 9.5 16 5.5M21.2 18.5 24.8 20.6M10.8 18.5 7.2 20.6" })] }), _jsx("circle", { cx: "16", cy: "4.6", r: "2.6", fill: alt }), _jsx("circle", { cx: "25.6", cy: "21.2", r: "2.6", fill: alt }), _jsx("circle", { cx: "6.4", cy: "21.2", r: "2.6", fill: alt })] })),
-    // A ring over the line of characters that writes it down.
-    smiles: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M16 7.5 22.1 11.1 22.1 18.3 16 21.9 9.9 18.3 9.9 11.1Z", fill: "none", stroke: "#ffffff", strokeWidth: "2.2", strokeLinejoin: "round" }), _jsx("path", { d: "M5.5 25.5h21", fill: "none", stroke: alt, strokeWidth: "3", strokeLinecap: "round" })] })),
-    // An isotopic pattern: the answer this one is asked for most.
-    chemcalc: (alt) => (_jsxs("g", { strokeLinecap: "round", strokeWidth: "3.4", fill: "none", children: [_jsx("path", { d: "M9 24V15", stroke: "#ffffff" }), _jsx("path", { d: "M16 24V7", stroke: alt }), _jsx("path", { d: "M23 24V18", stroke: "#ffffff" })] })),
-    // The official NMRium symbol, from `Logo.tsx` of the NMRium sources: the
-    // orange half is theirs, and the half their logo sets in plum is set in white
-    // here because the plate already is that plum.
-    nmrium: (accent) => (_jsxs("g", { fillRule: "evenodd", transform: "translate(5.25 6.25) scale(0.088)", children: [_jsx("path", { fill: accent, d: "M.64,31.7A31.67,31.67,0,0,1,54.72,9.29l0,0A31.66,31.66,0,0,1,64,31.7V190a13.39,13.39,0,0,0,26.77,0V54a31.7,31.7,0,0,1,31.7-31.7V40.58A13.38,13.38,0,0,0,109.13,54V190a31.71,31.71,0,0,1-63.41,0V31.7a13.29,13.29,0,0,0-3.88-9.46l0,0A13.41,13.41,0,0,0,19,31.7V164.82H.64Z" }), _jsx("path", { fill: "#ffffff", d: "M154.21,54v68.17a13.34,13.34,0,0,0,3.89,9.47h0A13.39,13.39,0,0,0,181,122.14V99.32h-.06a31.63,31.63,0,0,1,9.29-22.38l0,0a31.65,31.65,0,0,1,44.8,0l0,0a31.58,31.58,0,0,1,9.3,22.39V118H226V99.32a13.3,13.3,0,0,0-3.89-9.46h0a13.44,13.44,0,0,0-18.93,0l0,0a13.3,13.3,0,0,0-3.83,8.19v24.09a31.7,31.7,0,0,1-54.11,22.42v0a31.66,31.66,0,0,1-9.3-22.4V54Z" })] })),
-    // One formula branching into every structure it can be.
-    surge: (alt) => (_jsxs(_Fragment, { children: [_jsxs("g", { fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("path", { d: "M7 16h6" }), _jsx("path", { d: "M13 16 25 8.5M13 16h12M13 16 25 23.5" })] }), _jsx("circle", { cx: "25", cy: "8.5", r: "3", fill: alt }), _jsx("circle", { cx: "25", cy: "16", r: "3", fill: alt }), _jsx("circle", { cx: "25", cy: "23.5", r: "3", fill: alt })] })),
-    // A radical over its radicand: a formula being set.
-    tex: (alt) => (_jsxs(_Fragment, { children: [_jsx("rect", { x: "18.5", y: "12", width: "8.5", height: "8.5", rx: "1.6", fill: alt }), _jsx("path", { d: "M4.5 15.5h3l3.6 8.2L16.8 7.5h10.4", fill: "none", stroke: "#ffffff", strokeWidth: "2.4", strokeLinecap: "round", strokeLinejoin: "round" })] })),
-    // The site's own favicon: two lobes of opposite phase overlapping end-on,
-    // the simplest sigma bond, in the phase palette its viewer renders with.
-    lcao: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M16 16C16 10.2 13.3 5 9 5S2 10.2 2 16s2.7 11 7 11 7-5.2 7-11z", fill: "#1565c0" }), _jsx("path", { d: "M16 16c0 5.8 2.7 11 7 11s7-5.2 7-11-2.7-11-7-11-7 5.2-7 11z", fill: alt }), _jsx("circle", { cx: "16", cy: "16", r: "2.25", fill: "#37474f" })] })),
-    // The pattern that matches anything, which is where everyone starts.
-    regexp: (alt) => (_jsx("text", { x: "50%", y: "53%", dominantBaseline: "central", textAnchor: "middle", fontFamily: "ui-monospace, SFMono-Regular, Menlo, monospace", fontSize: "18", fontWeight: "700", fill: alt, children: ".*" })),
-    // Three residues of a chain, one of them the ligand you came for.
-    pdb: (alt) => (_jsxs(_Fragment, { children: [_jsx("g", { stroke: "#ffffff", strokeWidth: "1.9", strokeLinecap: "round", fill: "none", opacity: "0.85", children: _jsx("path", { d: "M9.2 12.4 22 15.4 15.6 23Z" }) }), _jsx("circle", { cx: "9.2", cy: "12.4", r: "3.1", fill: "#ffffff" }), _jsx("circle", { cx: "22", cy: "15.4", r: "3.1", fill: "#ffffff" }), _jsx("circle", { cx: "15.6", cy: "23", r: "3.1", fill: alt })] })),
-    // The site's own favicon: a spectrum, and the one signal being assigned.
-    elucidation: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M5 24h4l2-11 2 11h4l2-15 2 15h3l1.5-7 1.5 7", fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round" }), _jsx("circle", { cx: "19", cy: "9", r: "3", fill: alt })] })),
-    // The site's own favicon: the double harpoon, one direction per colour.
-    equilibrium: (alt) => (_jsxs("g", { fill: "none", strokeWidth: "2.5", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("path", { d: "M6.5 12.5h17l-4-4", stroke: "#ffffff" }), _jsx("path", { d: "M25.5 19.5h-17l4 4", stroke: alt })] })),
-    // A chain of monomers, one of them the comonomer written into it.
-    polycarp: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M6.5 20 12.5 12 19.5 20 25.5 12", fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round" }), _jsx("circle", { cx: "6.5", cy: "20", r: "3", fill: "#ffffff" }), _jsx("circle", { cx: "12.5", cy: "12", r: "3", fill: "#ffffff" }), _jsx("circle", { cx: "19.5", cy: "20", r: "3", fill: alt }), _jsx("circle", { cx: "25.5", cy: "12", r: "3", fill: "#ffffff" })] })),
-};
 //# sourceMappingURL=marks.js.map

package/lib/ecosystem/ui/marks.js.map

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

@@ -0,0 +1,58 @@
+/**
+ * Sampling one atomic orbital onto the scalar field the isosurface renderer
+ * consumes.
+ *
+ * The box is sized from the orbital itself rather than fixed: a 1s on fluorine
+ * and a 4f on caesium differ by more than an order of magnitude in extent, and a
+ * box that suits one either buries the other in empty space or slices its lobes
+ * off at a face. {@link enclosingRadius} gives the sphere holding almost all of
+ * the electron, and the cube is drawn around that.
+ *
+ * Pure: no React, no molstar. `src/viewer` turns the returned field into a
+ * surface, and the worker calls this off the main thread.
+ */
+import type { AtomicOrbital } from './atomicOrbitals.ts';
+import type { GridBox, OrbitalEvaluator, OrbitalGrid } from './grid.ts';
+/** How finely, and how far out, an orbital is sampled. */
+export interface AtomicGridOptions {
+    /**
+     * Samples along each edge of the cube. The cost is the cube of this, and 56
+     * resolves the radial node of a 3s while staying near 30 ms.
+     * @default 56
+     */
+    resolution?: number;
+    /**
+     * Share of `∫ r²R² dr` the box must contain before padding.
+     * @default 0.985
+     */
+    enclosedFraction?: number;
+    /**
+     * Multiplier applied to the enclosing radius, so the surface closes inside
+     * the box instead of touching a face.
+     * @default 1.15
+     */
+    padding?: number;
+}
+/**
+ * Sample an atomic orbital onto a cubic grid centred on its nucleus.
+ * @param orbital - The orbital to draw.
+ * @param options - See {@link AtomicGridOptions}.
+ * @returns The signed field, its layout and its statistics.
+ * @throws {Error} When the resolution is below 2.
+ */
+export declare function sampleAtomicOrbital(orbital: AtomicOrbital, options?: AtomicGridOptions): OrbitalGrid;
+/**
+ * Build `ψ(x, y, z) = R(r) Y(x, y, z)` for one orbital, centred on the origin.
+ * @param orbital - The orbital to evaluate.
+ * @returns An allocation-free evaluator in ångström, returning Å^(-3/2).
+ */
+export declare function createAtomicOrbitalEvaluator(orbital: AtomicOrbital): OrbitalEvaluator;
+/**
+ * The cube one orbital is sampled over.
+ * @param orbital - The orbital to fit.
+ * @param enclosedFraction - Share of the electron to contain.
+ * @param padding - Multiplier applied to the enclosing radius.
+ * @returns A cube centred on the nucleus.
+ */
+export declare function atomicGridBox(orbital: AtomicOrbital, enclosedFraction?: number, padding?: number): GridBox;
+//# sourceMappingURL=atomicGrid.d.ts.map

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

@@ -0,0 +1 @@
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package/lib/orbital/core/atomicGrid.js

@@ -0,0 +1,69 @@
+/**
+ * Sampling one atomic orbital onto the scalar field the isosurface renderer
+ * consumes.
+ *
+ * The box is sized from the orbital itself rather than fixed: a 1s on fluorine
+ * and a 4f on caesium differ by more than an order of magnitude in extent, and a
+ * box that suits one either buries the other in empty space or slices its lobes
+ * off at a face. {@link enclosingRadius} gives the sphere holding almost all of
+ * the electron, and the cube is drawn around that.
+ *
+ * Pure: no React, no molstar. `src/viewer` turns the returned field into a
+ * surface, and the worker calls this off the main thread.
+ */
+import { hydrogenicParametersOf } from "./atomicOrbitals.js";
+import { evaluateGrid } from "./grid.js";
+import { createRadialFunction, enclosingRadius } from "./hydrogenic.js";
+/**
+ * Sample an atomic orbital onto a cubic grid centred on its nucleus.
+ * @param orbital - The orbital to draw.
+ * @param options - See {@link AtomicGridOptions}.
+ * @returns The signed field, its layout and its statistics.
+ * @throws {Error} When the resolution is below 2.
+ */
+export function sampleAtomicOrbital(orbital, options = {}) {
+    const { resolution = DEFAULT_RESOLUTION, enclosedFraction = DEFAULT_ENCLOSED_FRACTION, padding = DEFAULT_PADDING, } = options;
+    return evaluateGrid(createAtomicOrbitalEvaluator(orbital), atomicGridBox(orbital, enclosedFraction, padding), resolution);
+}
+/**
+ * Build `ψ(x, y, z) = R(r) Y(x, y, z)` for one orbital, centred on the origin.
+ * @param orbital - The orbital to evaluate.
+ * @returns An allocation-free evaluator in ångström, returning Å^(-3/2).
+ */
+export function createAtomicOrbitalEvaluator(orbital) {
+    const radial = createRadialFunction(hydrogenicParametersOf(orbital));
+    const angular = orbital.harmonic.evaluate;
+    // Every ℓ > 0 harmonic divides by the radius, and the nucleus is a grid point
+    // whenever the resolution is odd, so the singularity is real and is answered
+    // here: only an s orbital has amplitude at r = 0.
+    const atNucleus = orbital.l === 0 ? radial(0) * angular(0, 0, 0, 1) : 0;
+    return (x, y, z) => {
+        const squared = x * x + y * y + z * z;
+        if (squared === 0)
+            return atNucleus;
+        const radius = Math.sqrt(squared);
+        return radial(radius) * angular(x, y, z, radius);
+    };
+}
+/**
+ * The cube one orbital is sampled over.
+ * @param orbital - The orbital to fit.
+ * @param enclosedFraction - Share of the electron to contain.
+ * @param padding - Multiplier applied to the enclosing radius.
+ * @returns A cube centred on the nucleus.
+ */
+export function atomicGridBox(orbital, enclosedFraction = DEFAULT_ENCLOSED_FRACTION, padding = DEFAULT_PADDING) {
+    const half = enclosingRadius(hydrogenicParametersOf(orbital), enclosedFraction) *
+        padding;
+    return {
+        origin: { x: -half, y: -half, z: -half },
+        size: { x: 2 * half, y: 2 * half, z: 2 * half },
+    };
+}
+/** Samples per edge; the cost is the cube of it. */
+const DEFAULT_RESOLUTION = 56;
+/** 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. */
+const DEFAULT_PADDING = 1.15;
+//# sourceMappingURL=atomicGrid.js.map

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

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

@@ -0,0 +1,97 @@
+/**
+ * Every orbital of one element, assembled from the four parts that describe it.
+ *
+ * The configuration says which subshells hold electrons, Slater's rules say how
+ * strongly each is bound, the hydrogen-like radial function gives it a size and
+ * its radial nodes, and a real spherical harmonic gives it a shape. This module
+ * is only the join — it computes nothing itself, which is what keeps each of
+ * those four testable on its own.
+ *
+ * Electrons inside a subshell are spread by Hund's rule: every orbital of the
+ * subshell takes one before any takes a second. That is why nitrogen shows
+ * three singly-occupied 2p orbitals and oxygen one pair and two singles.
+ */
+import type { HydrogenicParameters } from './hydrogenic.ts';
+import type { RealHarmonic } from './realHarmonics.ts';
+/** One atomic orbital of one element: a shape, a size and an occupancy. */
+export interface AtomicOrbital {
+    /** Url-safe and unique within the element, e.g. `3dx2-y2`. */
+    id: string;
+    n: number;
+    /** Angular momentum quantum number: 0 = s, 1 = p, 2 = d, 3 = f. */
+    l: number;
+    /** Which of the `2ℓ + 1` real harmonics of the subshell. */
+    harmonic: RealHarmonic;
+    /** Subshell name without the subscript, e.g. `3d`. */
+    shell: string;
+    /** Electrons in this one orbital: 0, 1 or 2, after Hund's rule. */
+    electrons: number;
+    /** Electrons in the whole subshell. */
+    subshellElectrons: number;
+    /** Effective nuclear charge from Slater's rules. */
+    effectiveCharge: number;
+    /** Shielding `S` those rules produced. */
+    shielding: number;
+    /** `−13.6 Z_eff²/n²`, electronvolts. */
+    energy: number;
+    /** `n − ℓ − 1` spheres on which the wavefunction changes sign. */
+    radialNodes: number;
+    /** ℓ planes or cones on which it changes sign. */
+    angularNodes: number;
+    /** `⟨r⟩`, ångström. */
+    meanRadius: number;
+    /** True when the subshell is empty in the ground state. */
+    isVirtual: boolean;
+    /** True when this is the outermost occupied shell. */
+    isValence: boolean;
+}
+/** Options for {@link atomicOrbitalsOf}. */
+export interface AtomicOrbitalOptions {
+    /**
+     * Highest principal quantum number to include. Defaults to one shell past
+     * the outermost occupied one, and never below 4 — a hydrogen atom whose list
+     * stopped at 2p would be missing exactly the 3d and 4f pictures it is famous
+     * for.
+     * @default max(4, outermost occupied n + 1), capped at 7
+     */
+    maximumShell?: number;
+}
+/**
+ * Every orbital of an element, in Madelung (roughly energetic) order.
+ * @param atomicNumber - Proton count, 1 to 118.
+ * @param options - See {@link AtomicOrbitalOptions}.
+ * @returns The orbitals, occupied ones first in filling order and the empty
+ * ones after them in the same order.
+ * @throws {Error} When the atomic number is outside the periodic table.
+ */
+export declare function atomicOrbitalsOf(atomicNumber: number, options?: AtomicOrbitalOptions): AtomicOrbital[];
+/**
+ * Find one orbital of an element by its id.
+ * @param orbitals - What {@link atomicOrbitalsOf} returned.
+ * @param id - Orbital id, e.g. `2px`.
+ * @returns The orbital, or `null` when the id names none.
+ */
+export declare function findAtomicOrbital(orbitals: readonly AtomicOrbital[], id: string): AtomicOrbital | null;
+/**
+ * The hydrogen-like parameters an orbital is drawn from.
+ * @param orbital - The orbital.
+ * @returns Its principal quantum number, ℓ and effective charge.
+ */
+export declare function hydrogenicParametersOf(orbital: AtomicOrbital): HydrogenicParameters;
+/**
+ * The id of one orbital, as it appears in a URL.
+ * @param n - Principal quantum number.
+ * @param l - Angular momentum quantum number.
+ * @param harmonic - Which real harmonic of the subshell.
+ * @returns The id, e.g. `4fxyz`.
+ */
+export declare function orbitalId(n: number, l: number, harmonic: RealHarmonic): string;
+/**
+ * The orbital a student should land on when they pick an element: the first
+ * one of the outermost occupied subshell, which is what the element's chemistry
+ * is about.
+ * @param orbitals - What {@link atomicOrbitalsOf} returned.
+ * @returns Its id, or `null` when the list is empty.
+ */
+export declare function defaultOrbitalId(orbitals: readonly AtomicOrbital[]): string | null;
+//# sourceMappingURL=atomicOrbitals.d.ts.map

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

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