@chemistry/crystalview 3.0.0 → 3.1.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/LICENSE +1 -1
- package/README.md +52 -26
- package/dist/camera/Camera.js +32 -0
- package/dist/camera/Camera.js.map +1 -1
- package/dist/camera/ICamera.d.ts.map +1 -1
- package/dist/crystal-view.d.ts +1 -1
- package/dist/crystal-view.d.ts.map +1 -1
- package/dist/crystal-view.js +17 -5
- package/dist/crystal-view.js.map +1 -1
- package/dist/molecule3d/Atom.js +4 -0
- package/dist/molecule3d/Atom.js.map +1 -1
- package/dist/molecule3d/Bond.js +3 -0
- package/dist/molecule3d/Bond.js.map +1 -1
- package/dist/molecule3d/CellAtom.js +49 -0
- package/dist/molecule3d/CellAtom.js.map +1 -1
- package/dist/molecule3d/Link.js +8 -0
- package/dist/molecule3d/Link.js.map +1 -1
- package/dist/molecule3d/Marker.js +3 -0
- package/dist/molecule3d/Marker.js.map +1 -1
- package/dist/molecule3d/MarkerContact.js +2 -0
- package/dist/molecule3d/MarkerContact.js.map +1 -1
- package/dist/molecule3d/Molecule3D.js +13 -0
- package/dist/molecule3d/Molecule3D.js.map +1 -1
- package/dist/molecule3d/MoleculeBuilder.js +1 -0
- package/dist/molecule3d/MoleculeBuilder.js.map +1 -1
- package/dist/molecule3d/MoleculeConnector.js +1 -0
- package/dist/molecule3d/MoleculeConnector.js.map +1 -1
- package/dist/molecule3d/UnitCell.js +11 -0
- package/dist/molecule3d/UnitCell.js.map +1 -1
- package/dist/molecule3d/io/MoleculeReaderJCIF.js +3 -0
- package/dist/molecule3d/io/MoleculeReaderJCIF.js.map +1 -1
- package/dist/painter/CanvasContext.js +1 -0
- package/dist/painter/CanvasContext.js.map +1 -1
- package/dist/painter/Painter.js +3 -1
- package/dist/painter/Painter.js.map +1 -1
- package/dist/ui/ContextMenu.js +7 -0
- package/dist/ui/ContextMenu.js.map +1 -1
- package/dist/ui/ContextMenuItem.js +6 -0
- package/dist/ui/ContextMenuItem.js.map +1 -1
- package/package.json +8 -8
package/LICENSE
CHANGED
package/README.md
CHANGED
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# CrystalView
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[](https://github.com/chemistry/crystalview/actions?query=workflow%3ACI)
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[](https://www.npmjs.com/package/@chemistry/crystalview)
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[](https://opensource.org/licenses/MIT)
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Crystal structure visualization library for the browser. Renders 3D molecular and crystal structures on an HTML5 canvas.
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##
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## Installation
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```bash
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npm install @chemistry/crystalview
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```
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## Usage
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```
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```typescript
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import { Mol3DView } from '@chemistry/crystalview';
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import
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viewer.onInit();
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try {
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viewer.load(structure);
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} catch (e) {}
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});
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import '@chemistry/crystalview/crystalview.css';
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const container = document.getElementById('viewer')!;
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const viewer = new Mol3DView({ bgcolor: '#2b303b' });
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viewer.append(container);
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viewer.onInit();
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viewer.load(structureData);
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```
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##
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## Tech Stack
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- TypeScript 5.9, ES2024 target, ESM
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- Vitest for testing, 70%+ coverage
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- ESLint 10 (flat config) + Prettier
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- Native `tsc` build (no bundler)
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- Node.js 22+
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## Commands
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| Command | Description |
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| ---------------------- | ------------------------------------------------------------- |
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| `npm run build` | Build the library |
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| `npm run test` | Run unit tests |
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| `npm run lint` | Run ESLint |
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| `npm run format:check` | Check Prettier formatting |
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| `npm run type-check` | Run TypeScript type checking |
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| `npm run verify` | Full verification (type-check + lint + format + test + build) |
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## Showcase App
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A Vite-based demo is available in `showcase/`:
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```bash
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cd showcase
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npm install
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npm run dev
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```
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## Release
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```bash
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git tag
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git tag v3.0.1
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git push --tags
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```
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The `release.yml` GitHub Action will publish to npm and create a GitHub Release automatically.
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## License
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This project is licensed under the MIT license, Copyright (c)
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For more information see [LICENSE
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This project is licensed under the MIT license, Copyright (c) 2026 Volodymyr Vreshch.
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For more information see [LICENSE](https://github.com/chemistry/crystalview/blob/master/LICENSE).
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package/dist/camera/Camera.js
CHANGED
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@@ -1,6 +1,38 @@
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import { Transform3D, Vec3 } from '@chemistry/math';
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const radStep = 0.012;
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export class Camera {
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element;
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/**
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* RootationMatrix
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*/
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rootation;
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/**
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* TranSlation Matrix
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*/
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translation;
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// projection matrix
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projectionMatrix;
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// unproject matrix
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unprojectionMatrix;
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// Mose click captured ?
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mouseCapture;
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// Click mouse position;
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mouseBegin;
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// Mouse position of last transformation
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mouseLast;
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// mouse current position
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mouseCurrent;
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// mouse btn click flag
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mouseClick;
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width;
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height;
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onRedrawCallBack;
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onClickCallBack;
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boundMouseDown;
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boundMouseUp;
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boundMouseLeave;
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boundMouseMove;
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boundWheel;
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constructor(options) {
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this.element = options.element;
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const scale = 20;
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+
{"version":3,"file":"Camera.js","sourceRoot":"","sources":["../../src/camera/Camera.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAGpD,MAAM,OAAO,GAAG,KAAK,CAAC;AAEtB,MAAM,OAAO,MAAM;IACT,OAAO,CAAc;IAC7B;;OAEG;IACK,SAAS,CAAc;IAE/B;;OAEG;IACK,WAAW,CAAc;IAEjC,oBAAoB;IACZ,gBAAgB,CAAe;IACvC,mBAAmB;IACX,kBAAkB,CAAe;IAEzC,wBAAwB;IAChB,YAAY,CAAU;IAC9B,wBAAwB;IAChB,UAAU,CAAY;IAC9B,wCAAwC;IAChC,SAAS,CAAY;IAC7B,yBAAyB;IACjB,YAAY,CAAY;IAChC,uBAAuB;IACf,UAAU,CAAU;IAEpB,KAAK,CAAS;IACd,MAAM,CAAS;IAEf,gBAAgB,CAAa;IAC7B,eAAe,CAAiC;IAEhD,cAAc,CAA8B;IAC5C,YAAY,CAA8B;IAC1C,eAAe,CAA8B;IAC7C,cAAc,CAA8B;IAC5C,UAAU,CAA8B;IAEhD,YAAY,OAIX;QACC,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC;QAC/B,MAAM,KAAK,GAAG,EAAE,CAAC;QACjB,MAAM,MAAM,GAAG,IAAI,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QACjC,IAAI,CAAC,YAAY,GAAG,KAAK,CAAC;QAC1B,IAAI,CAAC,UAAU,GAAG,KAAK,CAAC;QAExB,IAAI,CAAC,SAAS,GAAG,WAAW,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC;QAC9C,IAAI,CAAC,WAAW,GAAG,WAAW,CAAC,eAAe,CAAC,MAAM,CAAC,CAAC;QAEvD,gBAAgB;QAChB,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,OAAO,CAAC,WAAW,CAAC;QACtC,IAAI,CAAC,MAAM,GAAG,IAAI,CAAC,OAAO,CAAC,YAAY,CAAC;QAExC,IAAI,CAAC,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC;QACzC,IAAI,CAAC,eAAe,GAAG,OAAO,CAAC,OAAO,CAAC;QAEvC,2CAA2C;QAC3C,IAAI,CAAC,cAAc,GAAG,CAAC,KAAiB,EAAE,EAAE;YAC1C,IAAI,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACzB,CAAC,CAAC;QACF,IAAI,CAAC,YAAY,GAAG,CAAC,KAAiB,EAAE,EAAE;YACxC,IAAI,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;QACvB,CAAC,CAAC;QACF,IAAI,CAAC,eAAe,GAAG,CAAC,KAAiB,EAAE,EAAE;YAC3C,IAAI,CAAC,WAAW,CAAC,KAAK,CAAC,CAAC;QAC1B,CAAC,CAAC;QACF,IAAI,CAAC,cAAc,GAAG,CAAC,KAAiB,EAAE,EAAE;YAC1C,IAAI,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACzB,CAAC,CAAC;QACF,IAAI,CAAC,UAAU,GAAG,CAAC,KAAiB,EAAE,EAAE;YACtC,IAAI,CAAC,WAAW,CAAC,KAAK,CAAC,CAAC;QAC1B,CAAC,CAAC;QAEF,kBAAkB;QAClB,IAAI,CAAC,cAAc,EAAE,CAAC;QAEtB,IAAI,CAAC,YAAY,EAAE,CAAC;IACtB,CAAC;IAEM,MAAM;QACX,kBAAkB;QAClB,IAAI,CAAC,cAAc,EAAE,CAAC;QACtB,IAAI,CAAC,YAAY,EAAE,CAAC;IACtB,CAAC;IAEM,SAAS;QACd,IAAI,CAAC,cAAc,EAAE,CAAC;IACxB,CAAC;IAED;;OAEG;IACI,OAAO,CAAC,QAAc;QAC3B,OAAO,IAAI,CAAC,gBAAgB,CAAC,OAAO,CAAC,QAAQ,CAAC,CAAC;IACjD,CAAC;IAED;;OAEG;IACI,SAAS,CAAC,QAAc;QAC7B,OAAO,IAAI,CAAC,kBAAkB,CAAC,OAAO,CAAC,QAAQ,CAAC,CAAC;IACnD,CAAC;IAEM,YAAY;QACjB,OAAO,IAAI,CAAC,SAAS,CAAC,YAAY,EAAE,CAAC;IACvC,CAAC;IAED;;OAEG;IACI,aAAa,CAAC,KAAa,EAAE,MAAY;QAC9C,IAAI,CAAC,SAAS,GAAG,WAAW,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC;QAC9C,IAAI,CAAC,WAAW,GAAG,WAAW,CAAC,eAAe,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QAEjE,0BAA0B;QAC1B,IAAI,CAAC,YAAY,EAAE,CAAC;IACtB,CAAC;IAEO,cAAc;QACpB,IAAI,CAAC,OAAO,CAAC,gBAAgB,CAAC,WAAW,EAAE,IAAI,CAAC,cAAc,CAAC,CAAC;QAChE,IAAI,CAAC,OAAO,CAAC,gBAAgB,CAAC,SAAS,EAAE,IAAI,CAAC,YAAY,CAAC,CAAC;QAC5D,IAAI,CAAC,OAAO,CAAC,gBAAgB,CAAC,YAAY,EAAE,IAAI,CAAC,eAAe,CAAC,CAAC;QAClE,IAAI,CAAC,OAAO,CAAC,gBAAgB,CAAC,WAAW,EAAE,IAAI,CAAC,cAAc,CAAC,CAAC;QAChE,IAAI,CAAC,OAAO,CAAC,gBAAgB,CAAC,OAAO,EAAE,IAAI,CAAC,UAAU,CAAC,CAAC;IAC1D,CAAC;IAEO,UAAU,CAAC,KAAiB;QAClC,IAAI,CAAC,YAAY,GAAG,IAAI,CAAC;QACzB,IAAI,CAAC,UAAU,GAAG,IAAI,CAAC;QACvB,IAAI,CAAC,UAAU,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;QACjD,IAAI,CAAC,YAAY,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;QACnD,IAAI,CAAC,SAAS,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;IAClD,CAAC;IAEO,QAAQ,CAAC,KAAiB;QAChC,IAAI,CAAC,IAAI,CAAC,YAAY,EAAE,CAAC;YACvB,OAAO;QACT,CAAC;QACD,IAAI,CAAC,YAAY,GAAG,KAAK,CAAC;QAC1B,IAAI,CAAC,YAAY,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;QACnD,IAAI,IAAI,CAAC,UAAU,EAAE,CAAC;YACpB,IAAI,CAAC,iBAAiB,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,KAAK,CAAC,CAAC;QACpE,CAAC;aAAM,CAAC;YACN,IAAI,CAAC,gBAAgB,CAAC,KAAK,CAAC,QAAQ,EAAE,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,KAAK,CAAC,CAAC;QACpE,CAAC;QACD,IAAI,CAAC,SAAS,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;QAChD,IAAI,CAAC,UAAU,GAAG,KAAK,CAAC;IAC1B,CAAC;IAEO,WAAW,CAAC,KAAiB;QACnC,IAAI,CAAC,IAAI,CAAC,YAAY,EAAE,CAAC;YACvB,OAAO;QACT,CAAC;QACD,IAAI,CAAC,YAAY,GAAG,KAAK,CAAC;QAC1B,IAAI,CAAC,YAAY,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;QACnD,IAAI,CAAC,gBAAgB,CAAC,KAAK,CAAC,QAAQ,EAAE,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,KAAK,CAAC,CAAC;QAClE,IAAI,CAAC,SAAS,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;IAClD,CAAC;IAEO,UAAU,CAAC,KAAiB;QAClC,IAAI,CAAC,IAAI,CAAC,YAAY,EAAE,CAAC;YACvB,OAAO;QACT,CAAC;QACD,IAAI,CAAC,YAAY,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;QACnD,IAAI,CAAC,gBAAgB,CAAC,KAAK,CAAC,QAAQ,EAAE,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,KAAK,CAAC,CAAC;QAClE,IAAI,CAAC,SAAS,GAAG,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,CAAC;QAChD,KAAK,CAAC,cAAc,EAAE,CAAC;IACzB,CAAC;IAEO,WAAW,CAAC,KAAiB;QACnC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC;QAEtB,IAAI,CAAC,YAAY,EAAE,CAAC;QACpB,IAAI,CAAC,QAAQ,EAAE,CAAC;QAChB,KAAK,CAAC,cAAc,EAAE,CAAC;IACzB,CAAC;IAEO,iBAAiB,CAAC,OAAe,EAAE,OAAe,EAAE,KAAa;QACvE,IAAI,KAAK,KAAK,CAAC,IAAI,IAAI,CAAC,eAAe,EAAE,CAAC;YACxC,IAAI,CAAC,eAAe,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;QACzC,CAAC;IACH,CAAC;IAEO,gBAAgB,CAAC,QAAiB,EAAE,OAAgB,EAAE,KAAa;QACzE,IACE,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,KAAK,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC;YAC7C,IAAI,CAAC,SAAS,CAAC,CAAC,CAAC,KAAK,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,EAC1C,CAAC;YACD,OAAO;QACT,CAAC;QACD,4BAA4B;QAC5B,IACE,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC;YACvD,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC;YACvD,IAAI,CAAC,UAAU,EACf,CAAC;YACD,OAAO;QACT,CAAC;QAED,IAAI,CAAC,UAAU,GAAG,KAAK,CAAC;QAExB,QAAQ,IAAI,EAAE,CAAC;YACb,KAAK,QAAQ,IAAI,KAAK,KAAK,CAAC;gBAC1B,YAAY;gBACZ,IAAI,CAAC,cAAc,EAAE,CAAC;gBACtB,MAAM;YACR,KAAK,OAAO,IAAI,KAAK,KAAK,CAAC;gBACzB,OAAO;gBACP,wBAAwB;gBACxB,MAAM;YACR;gBACE,YAAY;gBACZ,IAAI,CAAC,gBAAgB,EAAE,CAAC;YAC1B,gCAAgC;QAClC,CAAC;QAED,IAAI,CAAC,YAAY,EAAE,CAAC;QACpB,IAAI,CAAC,QAAQ,EAAE,CAAC;IAClB,CAAC;IAEO,gBAAgB;QACtB,MAAM,EAAE,GAAG,IAAI,CAAC,SAAS,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,WAAW;QAChE,MAAM,EAAE,GAAG,IAAI,CAAC,SAAS,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC;QACpD,IAAI,CAAC,GAAG,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC;QACjC,IAAI,IAAI,GAAG,IAAI,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QAC7B,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,EAAE,EAAE,GAAG,OAAO,CAAC,CAAC;QACjC,IAAI,GAAG,IAAI,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QACzB,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC,EAAE,GAAG,OAAO,CAAC,CAAC;QAClC,MAAM,CAAC,GAAG,WAAW,CAAC,kBAAkB,CAAC,IAAI,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QAC5D,IAAI,CAAC,SAAS,GAAG,CAAC,CAAC;IACrB,CAAC;IAEO,cAAc;QACpB,MAAM,EAAE,GAAG,IAAI,CAAC,SAAS,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC;QACpD,IAAI,CAAC,GAAG,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC;QACjC,MAAM,IAAI,GAAG,IAAI,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QAC/B,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,EAAE,EAAE,GAAG,OAAO,CAAC,CAAC;QACjC,MAAM,CAAC,GAAG,WAAW,CAAC,kBAAkB,CAAC,IAAI,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QAC5D,IAAI,CAAC,SAAS,GAAG,CAAC,CAAC;IACrB,CAAC;IAEO,cAAc;QACpB,MAAM,EAAE,GAAG,IAAI,CAAC,SAAS,CAAC,IAAI,IAAI,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,IAAI,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC7E,MAAM,EAAE,GAAG,IAAI,CAAC,SAAS,CAAC,IAAI,IAAI,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,EAAE,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QACnF,MAAM,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;QAC5B,IAAI,CAAC,WAAW,GAAG,IAAI,CAAC,WAAW,CAAC,SAAS,CAAC,EAAE,CAAC,CAAC;IACpD,CAAC;IAEO,SAAS;QACf,MAAM,EAAE,GAAG,IAAI,CAAC,SAAS,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC,CAAC;QACpD,IAAI,KAAa,CAAC;QAClB,IAAI,EAAE,GAAG,CAAC,EAAE,CAAC;YACX,KAAK,GAAG,CAAC,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;QACrC,CAAC;aAAM,CAAC;YACN,KAAK,GAAG,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC,CAAC;QAC3C,CAAC;QACD,MAAM,CAAC,GAAG,WAAW,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC;QACvC,IAAI,CAAC,SAAS,GAAG,WAAW,CAAC,kBAAkB,CAAC,IAAI,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;IACrE,CAAC;IAEO,SAAS,CAAC,KAAiB;QACjC,MAAM,EAAE,GAAG,CAAC,CAAC,KAAK,CAAC,MAAM,GAAG,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,MAAM,GAAG,EAAE,CAAC,CAAC;QACtD,IAAI,KAAa,CAAC;QAClB,IAAI,EAAE,GAAG,CAAC,EAAE,CAAC;YACX,KAAK,GAAG,CAAC,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;QACrC,CAAC;aAAM,CAAC;YACN,KAAK,GAAG,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC,CAAC;QAC3C,CAAC;QACD,MAAM,CAAC,GAAG,WAAW,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC;QACvC,IAAI,CAAC,SAAS,GAAG,WAAW,CAAC,kBAAkB,CAAC,IAAI,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;IACrE,CAAC;IAEO,cAAc;QACpB,IAAI,CAAC,OAAO,CAAC,mBAAmB,CAAC,WAAW,EAAE,IAAI,CAAC,cAAc,CAAC,CAAC;QACnE,IAAI,CAAC,OAAO,CAAC,mBAAmB,CAAC,SAAS,EAAE,IAAI,CAAC,YAAY,CAAC,CAAC;QAC/D,IAAI,CAAC,OAAO,CAAC,mBAAmB,CAAC,YAAY,EAAE,IAAI,CAAC,eAAe,CAAC,CAAC;QACrE,IAAI,CAAC,OAAO,CAAC,mBAAmB,CAAC,WAAW,EAAE,IAAI,CAAC,cAAc,CAAC,CAAC;QACnE,IAAI,CAAC,OAAO,CAAC,mBAAmB,CAAC,OAAO,EAAE,IAAI,CAAC,UAAU,CAAC,CAAC;IAC7D,CAAC;IAEO,QAAQ;QACd,IAAI,IAAI,CAAC,gBAAgB,EAAE,CAAC;YAC1B,IAAI,CAAC,gBAAgB,EAAE,CAAC;QAC1B,CAAC;IACH,CAAC;IAED;;OAEG;IACK,YAAY;QAClB,IAAI,CAAC,gBAAgB,GAAG,WAAW,CAAC,kBAAkB,CAAC,IAAI,CAAC,WAAW,EAAE,IAAI,CAAC,SAAS,CAAC,CAAC;QACzF,IAAI,CAAC,kBAAkB,GAAG,IAAI,CAAC,gBAAgB,CAAC,OAAO,EAAE,CAAC;IAC5D,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"ICamera.d.ts","sourceRoot":"","sources":["../../src/camera/ICamera.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAEvC,MAAM,WAAW,OAAO;IACtB,MAAM,IAAI,IAAI,CAAC;IACf,SAAS,IAAI,IAAI,CAAC;IAElB,OAAO,CAAC,QAAQ,EAAE,IAAI,GAAG,IAAI,CAAC;IAC9B,SAAS,CAAC,QAAQ,EAAE,IAAI,GAAG,IAAI,CAAC;IAEhC,YAAY,IAAI,MAAM,CAAC;
|
|
1
|
+
{"version":3,"file":"ICamera.d.ts","sourceRoot":"","sources":["../../src/camera/ICamera.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAEvC,MAAM,WAAW,OAAO;IACtB,MAAM,IAAI,IAAI,CAAC;IACf,SAAS,IAAI,IAAI,CAAC;IAElB,OAAO,CAAC,QAAQ,EAAE,IAAI,GAAG,IAAI,CAAC;IAC9B,SAAS,CAAC,QAAQ,EAAE,IAAI,GAAG,IAAI,CAAC;IAEhC,YAAY,IAAI,MAAM,CAAC;CACxB"}
|
package/dist/crystal-view.d.ts
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"crystal-view.d.ts","sourceRoot":"","sources":["../src/crystal-view.ts"],"names":[],"mappings":"AAMA,qBAAa,SAAS;IACpB,OAAO,CAAC,WAAW,CAAkB;IACrC,OAAO,CAAC,aAAa,CAAqB;IAC1C,OAAO,CAAC,OAAO,CAA4B;IAC3C,OAAO,CAAC,QAAQ,CAAU;IAE1B,OAAO,CAAC,KAAK,CAAU;IACvB,OAAO,CAAC,MAAM,CAAU;IACxB,OAAO,CAAC,aAAa,CAAiB;IACtC,OAAO,CAAC,QAAQ,CAAa;IAE7B,OAAO,CAAC,
|
|
1
|
+
{"version":3,"file":"crystal-view.d.ts","sourceRoot":"","sources":["../src/crystal-view.ts"],"names":[],"mappings":"AAMA,qBAAa,SAAS;IACpB,OAAO,CAAC,WAAW,CAAkB;IACrC,OAAO,CAAC,aAAa,CAAqB;IAC1C,OAAO,CAAC,OAAO,CAA4B;IAC3C,OAAO,CAAC,QAAQ,CAAU;IAE1B,OAAO,CAAC,KAAK,CAAU;IACvB,OAAO,CAAC,MAAM,CAAU;IACxB,OAAO,CAAC,aAAa,CAAiB;IACtC,OAAO,CAAC,QAAQ,CAAa;IAE7B,OAAO,CAAC,OAAO,CAAW;IAC1B,OAAO,CAAC,MAAM,CAAU;IACxB,OAAO,CAAC,WAAW,CAAe;IAElC,OAAO,CAAC,OAAO,CAKb;gBAEU,OAAO,EAAE;QAAE,OAAO,CAAC,EAAE,MAAM,CAAA;KAAE;IAYlC,MAAM,CAAC,OAAO,EAAE,WAAW;IA+F3B,IAAI,CAAC,IAAI,EAAE,MAAM;IAMjB,MAAM;IAcN,MAAM;IA4BN,SAAS;IAOhB,OAAO,CAAC,MAAM;IAQd,OAAO,CAAC,YAAY;CAarB"}
|
package/dist/crystal-view.js
CHANGED
|
@@ -4,6 +4,18 @@ import { Painter } from './painter/Painter.js';
|
|
|
4
4
|
import { ContextMenu } from './ui/ContextMenu.js';
|
|
5
5
|
import { ContextMenuItem } from './ui/ContextMenuItem.js';
|
|
6
6
|
export class Mol3DView {
|
|
7
|
+
viewElement;
|
|
8
|
+
canvasElement;
|
|
9
|
+
context;
|
|
10
|
+
initDone;
|
|
11
|
+
width;
|
|
12
|
+
height;
|
|
13
|
+
subscriptions;
|
|
14
|
+
molecule;
|
|
15
|
+
painter;
|
|
16
|
+
camera;
|
|
17
|
+
contextMenu;
|
|
18
|
+
options;
|
|
7
19
|
constructor(options) {
|
|
8
20
|
this.options = {
|
|
9
21
|
bgcolor: options.bgcolor ?? '#2b303b',
|
|
@@ -17,7 +29,7 @@ export class Mol3DView {
|
|
|
17
29
|
}
|
|
18
30
|
append(element) {
|
|
19
31
|
if (this.viewElement || this.initDone) {
|
|
20
|
-
throw new Error('append or init were
|
|
32
|
+
throw new Error('append or init were already done');
|
|
21
33
|
}
|
|
22
34
|
const viewEl = document.createElement('div');
|
|
23
35
|
viewEl.className = 'jcmolview';
|
|
@@ -33,14 +45,14 @@ export class Mol3DView {
|
|
|
33
45
|
this.viewElement = viewEl;
|
|
34
46
|
this.canvasElement = canvas;
|
|
35
47
|
this.context = this.canvasElement.getContext('2d');
|
|
36
|
-
this.
|
|
48
|
+
this.painter = new Painter(this.context, this.options);
|
|
37
49
|
this.camera = new Camera({
|
|
38
50
|
element: this.canvasElement,
|
|
39
51
|
onClick: (x, y) => {
|
|
40
52
|
if (!this.options.showMarkers) {
|
|
41
53
|
return;
|
|
42
54
|
}
|
|
43
|
-
const marker = this.
|
|
55
|
+
const marker = this.painter.uprojectToMarker({
|
|
44
56
|
camera: this.camera,
|
|
45
57
|
molecule: this.molecule,
|
|
46
58
|
x,
|
|
@@ -150,12 +162,12 @@ export class Mol3DView {
|
|
|
150
162
|
if (!this.height || !this.width) {
|
|
151
163
|
return;
|
|
152
164
|
}
|
|
153
|
-
this.
|
|
165
|
+
this.painter.draw(this.molecule, this.camera);
|
|
154
166
|
}
|
|
155
167
|
resizeCanvas() {
|
|
156
168
|
const width = this.viewElement.clientWidth;
|
|
157
169
|
const height = this.viewElement.clientHeight;
|
|
158
|
-
// Same
|
|
170
|
+
// Same dimensions already set
|
|
159
171
|
if (width === this.width && height === this.height) {
|
|
160
172
|
return;
|
|
161
173
|
}
|
package/dist/crystal-view.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"crystal-view.js","sourceRoot":"","sources":["../src/crystal-view.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,EAAE,MAAM,oBAAoB,CAAC;AAC5C,OAAO,EAAE,UAAU,EAAE,MAAM,4BAA4B,CAAC;AACxD,OAAO,EAAE,OAAO,EAAE,MAAM,sBAAsB,CAAC;AAC/C,OAAO,EAAE,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAClD,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAE1D,MAAM,OAAO,SAAS;
|
|
1
|
+
{"version":3,"file":"crystal-view.js","sourceRoot":"","sources":["../src/crystal-view.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,EAAE,MAAM,oBAAoB,CAAC;AAC5C,OAAO,EAAE,UAAU,EAAE,MAAM,4BAA4B,CAAC;AACxD,OAAO,EAAE,OAAO,EAAE,MAAM,sBAAsB,CAAC;AAC/C,OAAO,EAAE,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAClD,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAE1D,MAAM,OAAO,SAAS;IACZ,WAAW,CAAkB;IAC7B,aAAa,CAAqB;IAClC,OAAO,CAA4B;IACnC,QAAQ,CAAU;IAElB,KAAK,CAAU;IACf,MAAM,CAAU;IAChB,aAAa,CAAiB;IAC9B,QAAQ,CAAa;IAErB,OAAO,CAAW;IAClB,MAAM,CAAU;IAChB,WAAW,CAAe;IAE1B,OAAO,CAKb;IAEF,YAAY,OAA6B;QACvC,IAAI,CAAC,OAAO,GAAG;YACb,OAAO,EAAE,OAAO,CAAC,OAAO,IAAI,SAAS;YACrC,UAAU,EAAE,KAAK;YACjB,WAAW,EAAE,IAAI;YACjB,YAAY,EAAE,KAAK;SACpB,CAAC;QACF,IAAI,CAAC,QAAQ,GAAG,KAAK,CAAC;QACtB,IAAI,CAAC,aAAa,GAAG,EAAE,CAAC;QACxB,IAAI,CAAC,QAAQ,GAAG,IAAI,UAAU,EAAE,CAAC;IACnC,CAAC;IAEM,MAAM,CAAC,OAAoB;QAChC,IAAI,IAAI,CAAC,WAAW,IAAI,IAAI,CAAC,QAAQ,EAAE,CAAC;YACtC,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;QACtD,CAAC;QAED,MAAM,MAAM,GAAG,QAAQ,CAAC,aAAa,CAAC,KAAK,CAAC,CAAC;QAC7C,MAAM,CAAC,SAAS,GAAG,WAAW,CAAC;QAC/B,MAAM,MAAM,GAAG,QAAQ,CAAC,aAAa,CAAC,QAAQ,CAAC,CAAC;QAChD,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC;QAE3B,MAAM,CAAC,KAAK,CAAC,eAAe,GAAG,IAAI,CAAC,OAAO,CAAC,OAAO,CAAC;QACpD,MAAM,CAAC,KAAK,CAAC,OAAO,GAAG,OAAO,CAAC;QAC/B,MAAM,CAAC,KAAK,CAAC,MAAM,GAAG,MAAM,CAAC;QAC7B,MAAM,CAAC,KAAK,CAAC,QAAQ,GAAG,UAAU,CAAC;QACnC,MAAM,CAAC,KAAK,CAAC,KAAK,GAAG,MAAM,CAAC;QAE5B,MAAM,CAAC,KAAK,CAAC,OAAO,GAAG,OAAO,CAAC;QAE/B,OAAO,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,CAAC,WAAW,GAAG,MAAM,CAAC;QAE1B,IAAI,CAAC,aAAa,GAAG,MAAM,CAAC;QAC5B,IAAI,CAAC,OAAO,GAAG,IAAI,CAAC,aAAa,CAAC,UAAU,CAAC,IAAI,CAAE,CAAC;QAEpD,IAAI,CAAC,OAAO,GAAG,IAAI,OAAO,CAAC,IAAI,CAAC,OAAO,EAAE,IAAI,CAAC,OAAO,CAAC,CAAC;QACvD,IAAI,CAAC,MAAM,GAAG,IAAI,MAAM,CAAC;YACvB,OAAO,EAAE,IAAI,CAAC,aAAa;YAC3B,OAAO,EAAE,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE;gBAChC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC;oBAC9B,OAAO;gBACT,CAAC;gBACD,MAAM,MAAM,GAAG,IAAI,CAAC,OAAO,CAAC,gBAAgB,CAAC;oBAC3C,MAAM,EAAE,IAAI,CAAC,MAAM;oBACnB,QAAQ,EAAE,IAAI,CAAC,QAAQ;oBACvB,CAAC;oBACD,CAAC;iBACF,CAAC,CAAC;gBACH,IAAI,MAAM,EAAE,CAAC;oBACX,IAAI,CAAC,QAAQ,CAAC,cAAc,CAAC,MAAM,CAAC,CAAC;oBACrC,IAAI,CAAC,MAAM,EAAE,CAAC;gBAChB,CAAC;YACH,CAAC;YACD,QAAQ,EAAE,GAAG,EAAE;gBACb,IAAI,CAAC,MAAM,EAAE,CAAC;YAChB,CAAC;SACF,CAAC,CAAC;QAEH,IAAI,CAAC,WAAW,GAAG,IAAI,WAAW,CAAC;YACjC,IAAI,eAAe,CAAC;gBAClB,OAAO,EAAE,GAAG,EAAE;oBACZ,IAAI,CAAC,MAAM,EAAE,CAAC;gBAChB,CAAC;gBACD,KAAK,EAAE,iBAAiB;gBACxB,IAAI,EAAE,MAAM;aACb,CAAC;YACF,IAAI,eAAe,CAAC;gBAClB,KAAK,EAAE,MAAM;gBACb,IAAI,EAAE,SAAS;aAChB,CAAC;YACF,IAAI,eAAe,CAAC;gBAClB,OAAO,EAAE,GAAG,EAAE;oBACZ,IAAI,CAAC,OAAO,CAAC,WAAW,GAAG,CAAC,IAAI,CAAC,OAAO,CAAC,WAAW,CAAC;oBACrD,IAAI,CAAC,MAAM,EAAE,CAAC;gBAChB,CAAC;gBACD,SAAS,EAAE,GAAG,EAAE;oBACd,OAAO,IAAI,CAAC,OAAO,CAAC,WAAW,CAAC;gBAClC,CAAC;gBACD,KAAK,EAAE,cAAc;gBACrB,IAAI,EAAE,UAAU;aACjB,CAAC;YACF,IAAI,eAAe,CAAC;gBAClB,OAAO,EAAE,GAAG,EAAE;oBACZ,IAAI,CAAC,OAAO,CAAC,YAAY,GAAG,CAAC,IAAI,CAAC,OAAO,CAAC,YAAY,CAAC;oBACvD,IAAI,CAAC,MAAM,EAAE,CAAC;gBAChB,CAAC;gBACD,SAAS,EAAE,GAAG,EAAE;oBACd,OAAO,IAAI,CAAC,OAAO,CAAC,YAAY,CAAC;gBACnC,CAAC;gBACD,KAAK,EAAE,gBAAgB;gBACvB,IAAI,EAAE,UAAU;aACjB,CAAC;YACF,IAAI,eAAe,CAAC;gBAClB,OAAO,EAAE,GAAG,EAAE;oBACZ,IAAI,CAAC,OAAO,CAAC,UAAU,GAAG,CAAC,IAAI,CAAC,OAAO,CAAC,UAAU,CAAC;oBACnD,IAAI,CAAC,MAAM,EAAE,CAAC;gBAChB,CAAC;gBACD,SAAS,EAAE,GAAG,EAAE;oBACd,OAAO,IAAI,CAAC,OAAO,CAAC,UAAU,CAAC;gBACjC,CAAC;gBACD,KAAK,EAAE,aAAa;gBACpB,IAAI,EAAE,UAAU;aACjB,CAAC;SACH,CAAC,CAAC;IACL,CAAC;IAEM,IAAI,CAAC,IAAY;QACtB,IAAI,CAAC,QAAQ,CAAC,KAAK,EAAE,CAAC;QACtB,IAAI,CAAC,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;QACzB,IAAI,CAAC,MAAM,EAAE,CAAC;IAChB,CAAC;IAEM,MAAM;QACX,sBAAsB;QACtB,IAAI,IAAI,CAAC,QAAQ,EAAE,KAAK,EAAE,MAAM,GAAG,CAAC,EAAE,CAAC;YACrC,MAAM,MAAM,GAAG,IAAI,CAAC,QAAQ,CAAC,SAAS,EAAE,CAAC;YACzC,MAAM,KAAK,GACT,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,WAAW,CAAC,WAAW,GAAG,EAAE,EAAE,IAAI,CAAC,WAAW,CAAC,YAAY,GAAG,EAAE,CAAC;gBAC/E,IAAI,CAAC,QAAQ,CAAC,SAAS,EAAE,CAAC;YAC5B,IAAI,CAAC,MAAM,CAAC,aAAa,CAAC,KAAK,GAAG,CAAC,EAAE,MAAM,CAAC,CAAC;YAC7C,IAAI,CAAC,MAAM,EAAE,CAAC;QAChB,CAAC;QAED,IAAI,CAAC,MAAM,EAAE,CAAC;IAChB,CAAC;IAEM,MAAM;QACX,IAAI,CAAC,IAAI,CAAC,WAAW,EAAE,CAAC;YACtB,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACnD,CAAC;QACD,IAAI,IAAI,CAAC,QAAQ,EAAE,CAAC;YAClB,MAAM,IAAI,KAAK,CAAC,4BAA4B,CAAC,CAAC;QAChD,CAAC;QACD,IAAI,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC;QAErB,MAAM,KAAK,GAAG,GAAG,EAAE;YACjB,IAAI,CAAC,YAAY,EAAE,CAAC;QACtB,CAAC,CAAC;QACF,MAAM,CAAC,gBAAgB,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;QAEzC,oBAAoB;QACpB,IAAI,CAAC,aAAa,CAAC,IAAI,CAAC,GAAG,EAAE;YAC3B,MAAM,CAAC,mBAAmB,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;QAC9C,CAAC,CAAC,CAAC;QAEH,UAAU,CAAC,GAAG,EAAE;YACd,IAAI,CAAC,YAAY,EAAE,CAAC;QACtB,CAAC,EAAE,CAAC,CAAC,CAAC;QAEN,IAAI,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC;QAE1C,IAAI,CAAC,QAAQ,GAAG,IAAI,CAAC;IACvB,CAAC;IAEM,SAAS;QACd,IAAI,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC;QACxB,IAAI,CAAC,aAAa,CAAC,OAAO,CAAC,CAAC,EAAE,EAAE,EAAE;YAChC,EAAE,EAAE,CAAC;QACP,CAAC,CAAC,CAAC;IACL,CAAC;IAEO,MAAM;QACZ,IAAI,CAAC,IAAI,CAAC,MAAM,IAAI,CAAC,IAAI,CAAC,KAAK,EAAE,CAAC;YAChC,OAAO;QACT,CAAC;QAED,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,IAAI,CAAC,QAAQ,EAAE,IAAI,CAAC,MAAM,CAAC,CAAC;IAChD,CAAC;IAEO,YAAY;QAClB,MAAM,KAAK,GAAG,IAAI,CAAC,WAAW,CAAC,WAAW,CAAC;QAC3C,MAAM,MAAM,GAAG,IAAI,CAAC,WAAW,CAAC,YAAY,CAAC;QAC7C,8BAA8B;QAC9B,IAAI,KAAK,KAAK,IAAI,CAAC,KAAK,IAAI,MAAM,KAAK,IAAI,CAAC,MAAM,EAAE,CAAC;YACnD,OAAO;QACT,CAAC;QACD,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACnB,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QACrB,IAAI,CAAC,aAAa,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,CAAC;QACtC,IAAI,CAAC,aAAa,CAAC,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC;QACxC,IAAI,CAAC,MAAM,EAAE,CAAC;IAChB,CAAC;CACF"}
|
package/dist/molecule3d/Atom.js
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"Atom.js","sourceRoot":"","sources":["../../src/molecule3d/Atom.ts"],"names":[],"mappings":"AAGA,MAAM,OAAO,IAAI;
|
|
1
|
+
{"version":3,"file":"Atom.js","sourceRoot":"","sources":["../../src/molecule3d/Atom.ts"],"names":[],"mappings":"AAGA,MAAM,OAAO,IAAI;IACR,UAAU,CAAO;IACjB,QAAQ,CAAO;IACf,MAAM,CAAW;IACjB,OAAO,CAAY;IAE1B,YAAY,MAAgB,EAAE,OAAkB;QAC9C,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QACrB,IAAI,CAAC,UAAU,GAAG,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC,UAAU,CAAC,CAAC;QACrD,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC;QACvB,IAAI,CAAC,QAAQ,GAAG,MAAM,CAAC,QAAQ,CAAC,WAAW,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;IAC/D,CAAC;IAED;;OAEG;IACI,QAAQ;QACb,OAAO,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,KAAK,CAAC;IACnC,CAAC;CACF"}
|
package/dist/molecule3d/Bond.js
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"Bond.js","sourceRoot":"","sources":["../../src/molecule3d/Bond.ts"],"names":[],"mappings":"AAEA,MAAM,OAAO,IAAI;
|
|
1
|
+
{"version":3,"file":"Bond.js","sourceRoot":"","sources":["../../src/molecule3d/Bond.ts"],"names":[],"mappings":"AAEA,MAAM,OAAO,IAAI;IACR,KAAK,CAAO;IACZ,KAAK,CAAO;IACZ,KAAK,CAAS;IAErB,YAAY,KAAW,EAAE,KAAW,EAAE,KAAc;QAClD,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACnB,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACnB,IAAI,CAAC,KAAK,GAAG,KAAK,IAAI,CAAC,CAAC;IAC1B,CAAC;CACF"}
|
|
@@ -3,6 +3,55 @@ import { Vec3 } from '@chemistry/math';
|
|
|
3
3
|
import { Atom } from './Atom.js';
|
|
4
4
|
import { Link } from './Link.js';
|
|
5
5
|
export class CellAtom {
|
|
6
|
+
/**
|
|
7
|
+
* Atom ID within molecule
|
|
8
|
+
*/
|
|
9
|
+
id;
|
|
10
|
+
/**
|
|
11
|
+
* label
|
|
12
|
+
* @type {string}
|
|
13
|
+
*/
|
|
14
|
+
label;
|
|
15
|
+
/**
|
|
16
|
+
* Element
|
|
17
|
+
*/
|
|
18
|
+
element;
|
|
19
|
+
/**
|
|
20
|
+
* Cartezian position of Atom
|
|
21
|
+
*/
|
|
22
|
+
position;
|
|
23
|
+
/**
|
|
24
|
+
* Unit Cell
|
|
25
|
+
*/
|
|
26
|
+
unitCell;
|
|
27
|
+
/**
|
|
28
|
+
* Fractional position of Atom
|
|
29
|
+
*/
|
|
30
|
+
fractional;
|
|
31
|
+
/**
|
|
32
|
+
* Occupancy
|
|
33
|
+
*/
|
|
34
|
+
occupancy;
|
|
35
|
+
/**
|
|
36
|
+
* Isotropic U
|
|
37
|
+
*/
|
|
38
|
+
uiso;
|
|
39
|
+
/**
|
|
40
|
+
* Disorder Assembly
|
|
41
|
+
*/
|
|
42
|
+
assembly;
|
|
43
|
+
/**
|
|
44
|
+
* Disorder Group
|
|
45
|
+
*/
|
|
46
|
+
group;
|
|
47
|
+
/**
|
|
48
|
+
* List of Atoms Created From this Cell Atom
|
|
49
|
+
*/
|
|
50
|
+
children;
|
|
51
|
+
/**
|
|
52
|
+
* List of connected atoms
|
|
53
|
+
*/
|
|
54
|
+
links;
|
|
6
55
|
constructor(data) {
|
|
7
56
|
const element = ChemElements.getBySymbol(data.type);
|
|
8
57
|
if (!element) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"CellAtom.js","sourceRoot":"","sources":["../../src/molecule3d/CellAtom.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAmB,MAAM,qBAAqB,CAAC;AACpE,OAAO,EAAa,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAClD,OAAO,EAAE,IAAI,EAAE,MAAM,WAAW,CAAC;AACjC,OAAO,EAAE,IAAI,EAAE,MAAM,WAAW,CAAC;AAGjC,MAAM,OAAO,QAAQ;
|
|
1
|
+
{"version":3,"file":"CellAtom.js","sourceRoot":"","sources":["../../src/molecule3d/CellAtom.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAmB,MAAM,qBAAqB,CAAC;AACpE,OAAO,EAAa,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAClD,OAAO,EAAE,IAAI,EAAE,MAAM,WAAW,CAAC;AACjC,OAAO,EAAE,IAAI,EAAE,MAAM,WAAW,CAAC;AAGjC,MAAM,OAAO,QAAQ;IACnB;;OAEG;IACI,EAAE,CAAS;IAElB;;;OAGG;IACI,KAAK,CAAS;IAErB;;OAEG;IACI,OAAO,CAAkB;IAEhC;;OAEG;IACI,QAAQ,CAAO;IAEtB;;OAEG;IACI,QAAQ,CAAW;IAE1B;;OAEG;IACI,UAAU,CAAO;IAExB;;OAEG;IACI,SAAS,CAAS;IAEzB;;OAEG;IACI,IAAI,CAAS;IAEpB;;OAEG;IACI,QAAQ,CAAS;IAExB;;OAEG;IACI,KAAK,CAAS;IAErB;;OAEG;IACI,QAAQ,CAAS;IAExB;;OAEG;IACI,KAAK,CAAS;IAErB,YAAY,IAYX;QACC,MAAM,OAAO,GAAG,YAAY,CAAC,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;QACpD,IAAI,CAAC,OAAO,EAAE,CAAC;YACb,MAAM,IAAI,KAAK,CAAC,4BAA4B,GAAG,OAAO,CAAC,CAAC;QAC1D,CAAC;QAED,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC;QAEvB,IAAI,CAAC,EAAE,GAAG,IAAI,CAAC,EAAE,CAAC;QAClB,IAAI,CAAC,QAAQ,GAAG,IAAI,CAAC,QAAQ,CAAC;QAC9B,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,IAAI,OAAO,CAAC,MAAM,IAAI,EAAE,CAAC;QAEhD,IAAI,CAAC,UAAU,GAAG,IAAI,IAAI,CAAC,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC,CAAC;QACnD,IAAI,CAAC,SAAS,GAAG,IAAI,CAAC,SAAS,CAAC;QAChC,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC,IAAI,CAAC;QACtB,IAAI,CAAC,QAAQ,GAAG,IAAI,CAAC,QAAQ,IAAI,EAAE,CAAC;QACpC,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC;QAE9B,IAAI,CAAC,QAAQ,GAAG,IAAI,CAAC,QAAQ,CAAC,WAAW,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;QAE3D,IAAI,CAAC,QAAQ,GAAG,EAAE,CAAC;QACnB,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;IAClB,CAAC;IAED;;OAEG;IACI,OAAO,CAAC,SAAmB,EAAE,OAAkB;QACpD,MAAM,IAAI,GAAG,IAAI,IAAI,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QAC1C,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;IACxB,CAAC;IAEM,QAAQ;QACb,OAAO,IAAI,CAAC,KAAK,CAAC;IACpB,CAAC;IAED;;OAEG;IACI,QAAQ,CAAC,QAAc;QAC5B,KAAK,MAAM,EAAE,IAAI,IAAI,CAAC,QAAQ,EAAE,CAAC;YAC/B,IAAI,EAAE,CAAC,UAAU,CAAC,MAAM,CAAC,QAAQ,CAAC,EAAE,CAAC;gBACnC,OAAO,IAAI,CAAC;YACd,CAAC;QACH,CAAC;QACD,OAAO,KAAK,CAAC;IACf,CAAC;IACD;;OAEG;IACI,QAAQ,CAAC,QAAc;QAC5B,KAAK,MAAM,EAAE,IAAI,IAAI,CAAC,QAAQ,EAAE,CAAC;YAC/B,IAAI,EAAE,CAAC,UAAU,CAAC,MAAM,CAAC,QAAQ,CAAC,EAAE,CAAC;gBACnC,OAAO,EAAE,CAAC;YACZ,CAAC;QACH,CAAC;QACD,OAAO,IAAI,CAAC;IACd,CAAC;IAED;;OAEG;IACI,oBAAoB,CAAC,OAAkB;QAC5C,iCAAiC;QACjC,MAAM,gBAAgB,GAAG,OAAO,CAAC,OAAO,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;QAC1D,OAAO,IAAI,CAAC,QAAQ,CAAC,gBAAgB,CAAC,CAAC;IACzC,CAAC;IAED;;OAEG;IACI,oBAAoB,CAAC,OAAkB;QAC5C,MAAM,gBAAgB,GAAG,OAAO,CAAC,OAAO,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;QAC1D,OAAO,IAAI,CAAC,QAAQ,CAAC,gBAAgB,CAAC,CAAC;IACzC,CAAC;IAED;;;OAGG;IAEI,UAAU,CAAC,OAAkB,EAAE,YAAqB;QACzD,MAAM,IAAI,GAAG,IAAI,IAAI,CAAC,IAAI,EAAE,OAAO,CAAC,CAAC;QACrC,IAAI,YAAY,EAAE,CAAC;YACjB,IAAI,CAAC,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;QAC3B,CAAC;QACD,OAAO,IAAI,CAAC;IACd,CAAC;CACF"}
|
package/dist/molecule3d/Link.js
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"Link.js","sourceRoot":"","sources":["../../src/molecule3d/Link.ts"],"names":[],"mappings":"AAIA,MAAM,OAAO,IAAI;
|
|
1
|
+
{"version":3,"file":"Link.js","sourceRoot":"","sources":["../../src/molecule3d/Link.ts"],"names":[],"mappings":"AAIA,MAAM,OAAO,IAAI;IACR,IAAI,CAAW;IACf,OAAO,CAAY;IACnB,KAAK,CAAS;IACrB;;;OAGG;IACI,UAAU,CAAO;IAExB,YAAY,IAAc,EAAE,OAAkB,EAAE,KAAc;QAC5D,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;QACjB,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC;QACvB,IAAI,CAAC,KAAK,GAAG,KAAK,IAAI,CAAC,CAAC;QACxB,IAAI,CAAC,UAAU,GAAG,OAAO,CAAC,OAAO,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;IACrD,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"Marker.js","sourceRoot":"","sources":["../../src/molecule3d/Marker.ts"],"names":[],"mappings":"AAGA,MAAM,OAAO,MAAM;
|
|
1
|
+
{"version":3,"file":"Marker.js","sourceRoot":"","sources":["../../src/molecule3d/Marker.ts"],"names":[],"mappings":"AAGA,MAAM,OAAO,MAAM;IACV,QAAQ,CAAO;IACf,OAAO,CAAY;IACnB,QAAQ,CAAW;IAE1B,YAAY,QAAc,EAAE,OAAkB,EAAE,QAAkB;QAChE,IAAI,CAAC,QAAQ,GAAG,QAAQ,CAAC;QACzB,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC;QACvB,IAAI,CAAC,QAAQ,GAAG,QAAQ,CAAC;IAC3B,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"MarkerContact.js","sourceRoot":"","sources":["../../src/molecule3d/MarkerContact.ts"],"names":[],"mappings":"AAEA,MAAM,OAAO,aAAa;
|
|
1
|
+
{"version":3,"file":"MarkerContact.js","sourceRoot":"","sources":["../../src/molecule3d/MarkerContact.ts"],"names":[],"mappings":"AAEA,MAAM,OAAO,aAAa;IACjB,SAAS,CAAO;IAChB,SAAS,CAAO;IAEvB,YAAY,SAAe,EAAE,SAAe;QAC1C,IAAI,CAAC,SAAS,GAAG,SAAS,CAAC;QAC3B,IAAI,CAAC,SAAS,GAAG,SAAS,CAAC;IAC7B,CAAC;CACF"}
|
|
@@ -4,6 +4,19 @@ import { MoleculeReaderJCIF } from './io/MoleculeReaderJCIF.js';
|
|
|
4
4
|
import { MoleculeBuilder } from './MoleculeBuilder.js';
|
|
5
5
|
import { MoleculeConnector } from './MoleculeConnector.js';
|
|
6
6
|
export class Molecule3D {
|
|
7
|
+
title;
|
|
8
|
+
unitCell;
|
|
9
|
+
cellAtoms;
|
|
10
|
+
atoms;
|
|
11
|
+
bonds;
|
|
12
|
+
markers;
|
|
13
|
+
markersContacts;
|
|
14
|
+
reader;
|
|
15
|
+
builder;
|
|
16
|
+
connector;
|
|
17
|
+
initConnectivity;
|
|
18
|
+
center;
|
|
19
|
+
radius;
|
|
7
20
|
constructor() {
|
|
8
21
|
this.reader = new MoleculeReaderJCIF();
|
|
9
22
|
this.title = '';
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"Molecule3D.js","sourceRoot":"","sources":["../../src/molecule3d/Molecule3D.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAGvC,OAAO,EAAE,QAAQ,EAAE,MAAM,eAAe,CAAC;AAEzC,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAGhE,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AACvD,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC;AAG3D,MAAM,OAAO,UAAU;
|
|
1
|
+
{"version":3,"file":"Molecule3D.js","sourceRoot":"","sources":["../../src/molecule3d/Molecule3D.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAGvC,OAAO,EAAE,QAAQ,EAAE,MAAM,eAAe,CAAC;AAEzC,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAGhE,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AACvD,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC;AAG3D,MAAM,OAAO,UAAU;IACd,KAAK,CAAS;IACd,QAAQ,CAAY;IAEpB,SAAS,CAAa;IACtB,KAAK,CAAS;IACd,KAAK,CAAS;IACd,OAAO,CAAW;IAClB,eAAe,CAAkB;IAEhC,MAAM,CAAkB;IACxB,OAAO,CAAkB;IACzB,SAAS,CAAoB;IAE7B,gBAAgB,CAAU;IAC1B,MAAM,CAAc;IACpB,MAAM,CAAS;IAEvB;QACE,IAAI,CAAC,MAAM,GAAG,IAAI,kBAAkB,EAAE,CAAC;QACvC,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QAChB,IAAI,CAAC,SAAS,GAAG,EAAE,CAAC;QACpB,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QAChB,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QAChB,IAAI,CAAC,OAAO,GAAG,EAAE,CAAC;QAClB,IAAI,CAAC,eAAe,GAAG,EAAE,CAAC;QAE1B,IAAI,CAAC,gBAAgB,GAAG,KAAK,CAAC;QAC9B,IAAI,CAAC,OAAO,GAAG,IAAI,eAAe,CAAC,IAAI,CAAC,CAAC;QACzC,IAAI,CAAC,SAAS,GAAG,IAAI,iBAAiB,CAAC,IAAI,CAAC,CAAC;QAE7C,IAAI,CAAC,MAAM,GAAG,IAAI,CAAC;QACnB,IAAI,CAAC,MAAM,GAAG,CAAC,CAAC;IAClB,CAAC;IAEM,IAAI,CAAC,KAAa;QACvB,IAAI,CAAC,MAAM,CAAC,YAAY,CAAC,IAAI,EAAE,KAAK,CAAC,CAAC;QAEtC,gBAAgB;QAChB,IAAI,CAAC,iBAAiB,EAAE,CAAC;QAEzB,mBAAmB;QACnB,IAAI,CAAC,OAAO,CAAC,cAAc,EAAE,CAAC;IAChC,CAAC;IAEM,iBAAiB;QACtB,IAAI,CAAC,IAAI,CAAC,gBAAgB,EAAE,CAAC;YAC3B,IAAI,CAAC,SAAS,CAAC,iBAAiB,EAAE,CAAC;YACnC,IAAI,CAAC,gBAAgB,GAAG,IAAI,CAAC;QAC/B,CAAC;IACH,CAAC;IAEM,KAAK;QACV,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QAChB,IAAI,CAAC,SAAS,GAAG,EAAE,CAAC;QACpB,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QAChB,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC;QAChB,IAAI,CAAC,OAAO,GAAG,EAAE,CAAC;QAClB,IAAI,CAAC,eAAe,GAAG,EAAE,CAAC;QAE1B,IAAI,CAAC,MAAM,GAAG,IAAI,CAAC;QACnB,IAAI,CAAC,MAAM,GAAG,CAAC,CAAC;IAClB,CAAC;IAEM,WAAW,CAAC,IAUlB;QACC,MAAM,CAAC,GAAG,IAYT,CAAC;QAEF,CAAC,CAAC,EAAE,GAAG,IAAI,CAAC,SAAS,CAAC,MAAM,GAAG,CAAC,CAAC;QACjC,CAAC,CAAC,QAAQ,GAAG,IAAI,CAAC,QAAQ,CAAC;QAE3B,MAAM,IAAI,GAAG,IAAI,QAAQ,CAAC,CAAC,CAAC,CAAC;QAE7B,IAAI,CAAC,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;IAC5B,CAAC;IAEM,OAAO,CAAC,IAAU;QACvB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;QAEtB,IAAI,CAAC,MAAM,GAAG,IAAI,CAAC;QACnB,IAAI,CAAC,MAAM,GAAG,CAAC,CAAC;IAClB,CAAC;IAED;;OAEG;IACI,SAAS;QACd,IAAI,IAAI,CAAC,MAAM,EAAE,CAAC;YAChB,OAAO,IAAI,CAAC,MAAM,CAAC;QACrB,CAAC;QACD,IAAI,IAAI,CAAC,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAC5B,OAAO,IAAI,IAAI,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QAC3B,CAAC;QACD,IAAI,IAAI,CAAC,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAC5B,OAAO,IAAI,IAAI,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,EAAE,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,EAAE,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QAChG,CAAC;QAED,IAAI,IAAI,GAAG,QAAQ,CAAC;QACpB,IAAI,IAAI,GAAG,QAAQ,CAAC;QACpB,IAAI,IAAI,GAAG,CAAC,QAAQ,CAAC;QACrB,IAAI,IAAI,GAAG,QAAQ,CAAC;QACpB,IAAI,IAAI,GAAG,CAAC,QAAQ,CAAC;QACrB,IAAI,IAAI,GAAG,CAAC,QAAQ,CAAC;QAErB,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC;YAChD,MAAM,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC;YACjC,IAAI,IAAI,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;gBACf,IAAI,GAAG,CAAC,CAAC,CAAC,CAAC;YACb,CAAC;YACD,IAAI,IAAI,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;gBACf,IAAI,GAAG,CAAC,CAAC,CAAC,CAAC;YACb,CAAC;YACD,IAAI,IAAI,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;gBACf,IAAI,GAAG,CAAC,CAAC,CAAC,CAAC;YACb,CAAC;YACD,IAAI,IAAI,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;gBACf,IAAI,GAAG,CAAC,CAAC,CAAC,CAAC;YACb,CAAC;YACD,IAAI,IAAI,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;gBACf,IAAI,GAAG,CAAC,CAAC,CAAC,CAAC;YACb,CAAC;YACD,IAAI,IAAI,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;gBACf,IAAI,GAAG,CAAC,CAAC,CAAC,CAAC;YACb,CAAC;QACH,CAAC;QACD,IAAI,CAAC,MAAM,GAAG,IAAI,IAAI,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC;QAChF,OAAO,IAAI,CAAC,MAAM,CAAC;IACrB,CAAC;IAEM,SAAS;QACd,IAAI,IAAI,CAAC,MAAM,KAAK,CAAC,IAAI,IAAI,CAAC,MAAM,KAAK,SAAS,EAAE,CAAC;YACnD,OAAO,IAAI,CAAC,MAAM,CAAC;QACrB,CAAC;QAED,IAAI,CAAC,MAAM,GAAG,CAAC,CAAC;QAChB,MAAM,MAAM,GAAG,IAAI,CAAC,SAAS,EAAE,CAAC;QAChC,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC,iBAAiB;QAE7B,IAAI,IAAI,CAAC,KAAK,CAAC,MAAM,KAAK,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YACvD,OAAO,CAAC,CAAC;QACX,CAAC;QAED,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC;YAChD,MAAM,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC;YACjC,MAAM,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;YAC1B,MAAM,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;YAC1B,MAAM,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC;YAC1B,MAAM,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,CAAC;YACvC,IAAI,EAAE,GAAG,EAAE,EAAE,CAAC;gBACZ,EAAE,GAAG,EAAE,CAAC;YACV,CAAC;QACH,CAAC;QAED,IAAI,CAAC,MAAM,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QAC5B,OAAO,IAAI,CAAC,MAAM,CAAC;IACrB,CAAC;IAEM,cAAc,CAAC,MAAc;QAClC,IAAI,CAAC,OAAO,CAAC,cAAc,CAAC,MAAM,CAAC,CAAC;IACtC,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"MoleculeBuilder.js","sourceRoot":"","sources":["../../src/molecule3d/MoleculeBuilder.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,IAAI,EAAE,MAAM,WAAW,CAAC;AAEjC,OAAO,EAAE,MAAM,EAAE,MAAM,aAAa,CAAC;AACrC,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAEnD,OAAO,EAAE,QAAQ,EAAE,MAAM,eAAe,CAAC;AAEzC,MAAM,OAAO,eAAe;
|
|
1
|
+
{"version":3,"file":"MoleculeBuilder.js","sourceRoot":"","sources":["../../src/molecule3d/MoleculeBuilder.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,IAAI,EAAE,MAAM,WAAW,CAAC;AAEjC,OAAO,EAAE,MAAM,EAAE,MAAM,aAAa,CAAC;AACrC,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAEnD,OAAO,EAAE,QAAQ,EAAE,MAAM,eAAe,CAAC;AAEzC,MAAM,OAAO,eAAe;IAClB,QAAQ,CAAa;IAE7B,YAAY,QAAoB;QAC9B,IAAI,CAAC,QAAQ,GAAG,QAAQ,CAAC;IAC3B,CAAC;IAED;;OAEG;IACI,cAAc;QACnB,IAAI,CAAC,iBAAiB,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC;IACpC,CAAC;IAEM,iBAAiB,CAAC,WAAqB;QAC5C,KAAK,MAAM,KAAK,IAAI,IAAI,CAAC,QAAQ,CAAC,SAAS,EAAE,CAAC;YAC5C,KAAK,MAAM,WAAW,IAAI,WAAW,EAAE,CAAC;gBACtC,MAAM,OAAO,GAAG,QAAQ,CAAC,oBAAoB,CAAC,WAAW,CAAC,CAAC;gBAE3D,sBAAsB;gBACtB,IAAI,CAAC,gBAAgB,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC;YACxC,CAAC;QACH,CAAC;QAED,IAAI,CAAC,UAAU,EAAE,CAAC;IACpB,CAAC;IAEM,gBAAgB,CACrB,KAAe,EACf,OAAkB;QAElB,MAAM,OAAO,GAA6C,EAAE,CAAC;QAE7D,2BAA2B;QAC3B,IAAI,CAAC,QAAQ,CAAC,iBAAiB,EAAE,CAAC;QAElC,iCAAiC;QACjC,MAAM,gBAAgB,GAAG,OAAO,CAAC,OAAO,CAAC,KAAK,CAAC,UAAU,CAAC,CAAC;QAC3D,MAAM,KAAK,GAAG,KAAK,CAAC,QAAQ,CAAC,gBAAgB,CAAC,CAAC;QAE/C,IAAI,IAAU,CAAC;QACf,yCAAyC;QACzC,IAAI,CAAC,KAAK,EAAE,CAAC;YACX,mCAAmC;YACnC,IAAI,GAAG,KAAK,CAAC,UAAU,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;YACvC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC;QAC9B,CAAC;aAAM,CAAC;YACN,IAAI,GAAG,KAAK,CAAC;QACf,CAAC;QAED,mBAAmB;QACnB,sBAAsB;QACtB,MAAM,KAAK,GAAG,KAAK,CAAC,QAAQ,EAAE,CAAC;QAE/B,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE,CAAC;YACzB,iBAAiB;YACjB,MAAM,OAAO,GAAG,IAAI,CAAC,IAAI,CAAC;YAE1B,oCAAoC;YACpC,MAAM,SAAS,GAAG,OAAO,CAAC,OAAO,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;YACnD,MAAM,KAAK,GAAG,OAAO,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;YAE1C,wBAAwB;YACxB,IAAI,KAAK,EAAE,CAAC;gBACV,MAAM,IAAI,GAAG,IAAI,IAAI,CAAC,IAAI,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC;gBACtC,IAAI,CAAC,QAAQ,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;YACjC,CAAC;iBAAM,CAAC;gBACN,OAAO,CAAC,IAAI,CAAC;oBACX,IAAI,EAAE,OAAO;oBACb,OAAO;iBACR,CAAC,CAAC;YACL,CAAC;QACH,CAAC;QAED,OAAO,OAAO,CAAC;IACjB,CAAC;IAEM,cAAc,CAAC,MAAc;QAClC,MAAM,WAAW,GAA6C,EAAE,CAAC;QAEjE,WAAW,CAAC,IAAI,CAAC;YACf,IAAI,EAAE,MAAM,CAAC,QAAQ;YACrB,OAAO,EAAE,MAAM,CAAC,OAAO;SACxB,CAAC,CAAC;QAEH,MAAM,GAAG,GAAG,MAAM,CAAC,OAAO,CAAC;QAC3B,IAAI,CAAC,GAAG,IAAI,CAAC;QAEb,OAAO,WAAW,CAAC,MAAM,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;YACvC,CAAC,EAAE,CAAC;YACJ,MAAM,aAAa,GAAG,WAAW,CAAC,KAAK,EAAE,CAAC;YAC1C,IAAI,CAAC,aAAa,EAAE,CAAC;gBACnB,SAAS;YACX,CAAC;YAED,IAAI,CAAC,aAAa,CAAC,OAAO,CAAC,MAAM,CAAC,GAAG,CAAC,EAAE,CAAC;gBACvC,SAAS;YACX,CAAC;YAED,CAAC;gBACC,MAAM,OAAO,GAAG,IAAI,CAAC,gBAAgB,CAAC,aAAa,CAAC,IAAI,EAAE,aAAa,CAAC,OAAO,CAAC,CAAC;gBACjF,WAAW,CAAC,IAAI,CAAC,GAAG,OAAO,CAAC,CAAC;YAC/B,CAAC;QACH,CAAC;QAED,IAAI,CAAC,UAAU,EAAE,CAAC;IACpB,CAAC;IAEM,UAAU;QACf,MAAM,SAAS,GAAG,IAAI,CAAC,QAAQ,CAAC,SAAS,CAAC;QAC1C,MAAM,QAAQ,GAAG,IAAI,CAAC,QAAQ,CAAC,QAAQ,CAAC;QACxC,MAAM,gBAAgB,GAAW,EAAE,CAAC;QACpC,IAAI,CAAC,QAAQ,CAAC,OAAO,GAAG,EAAE,CAAC;QAC3B,IAAI,CAAC,QAAQ,CAAC,eAAe,GAAG,EAAE,CAAC;QAEnC,MAAM,OAAO,GAAG,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC;QACtC,MAAM,eAAe,GAAG,IAAI,CAAC,QAAQ,CAAC,eAAe,CAAC;QAEtD,MAAM,MAAM,GAAG,CAAC,QAAc,EAAE,EAAE;YAChC,KAAK,MAAM,SAAS,IAAI,gBAAgB,EAAE,CAAC;gBACzC,IAAI,SAAS,CAAC,MAAM,CAAC,QAAQ,CAAC,EAAE,CAAC;oBAC/B,OAAO,IAAI,CAAC;gBACd,CAAC;YACH,CAAC;YACD,OAAO,KAAK,CAAC;QACf,CAAC,CAAC;QAEF,8BAA8B;QAC9B,KAAK,MAAM,KAAK,IAAI,SAAS,EAAE,CAAC;YAC9B,KAAK,MAAM,IAAI,IAAI,KAAK,CAAC,QAAQ,EAAE,CAAC;gBAClC,MAAM,WAAW,GAAG,IAAI,CAAC,OAAO,CAAC;gBAEjC,KAAK,MAAM,IAAI,IAAI,KAAK,CAAC,KAAK,EAAE,CAAC;oBAC/B,MAAM,OAAO,GAAG,IAAI,CAAC,IAAI,CAAC;oBAC1B,MAAM,OAAO,GAAG,IAAI,CAAC,OAAO,CAAC;oBAE7B,MAAM,YAAY,GAAG,WAAW,CAAC,QAAQ,CAAC,OAAO,CAAC,CAAC;oBACnD,8DAA8D;oBAC9D,IAAI,SAAS,GAAG,OAAO,CAAC,OAAO,CAAC,OAAO,CAAC,UAAU,CAAC,CAAC;oBACpD,SAAS,GAAG,WAAW,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC;oBAC3C,MAAM,KAAK,GAAG,OAAO,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;oBAE1C,IAAI,CAAC,KAAK,EAAE,CAAC;wBACX,MAAM,SAAS,GAAG,QAAQ,CAAC,WAAW,CAAC,SAAS,CAAC,CAAC;wBAClD,IAAI,CAAC,MAAM,CAAC,SAAS,CAAC,EAAE,CAAC;4BACvB,gBAAgB,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;4BACjC,OAAO,CAAC,IAAI,CAAC,IAAI,MAAM,CAAC,SAAS,EAAE,YAAY,EAAE,OAAO,CAAC,CAAC,CAAC;4BAC3D,eAAe,CAAC,IAAI,CAAC,IAAI,aAAa,CAAC,IAAI,CAAC,QAAQ,EAAE,SAAS,CAAC,CAAC,CAAC;wBACpE,CAAC;oBACH,CAAC;gBACH,CAAC;YACH,CAAC;QACH,CAAC;IACH,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"MoleculeConnector.js","sourceRoot":"","sources":["../../src/molecule3d/MoleculeConnector.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAIvC,MAAM,YAAY,GAAG,GAAG,CAAC;AACzB,MAAM,UAAU,GAAG,GAAG,CAAC;AAEvB,MAAM,OAAO,iBAAiB;
|
|
1
|
+
{"version":3,"file":"MoleculeConnector.js","sourceRoot":"","sources":["../../src/molecule3d/MoleculeConnector.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAIvC,MAAM,YAAY,GAAG,GAAG,CAAC;AACzB,MAAM,UAAU,GAAG,GAAG,CAAC;AAEvB,MAAM,OAAO,iBAAiB;IACpB,QAAQ,CAAa;IAE7B,YAAY,QAAoB;QAC9B,IAAI,CAAC,QAAQ,GAAG,QAAQ,CAAC;IAC3B,CAAC;IAEM,iBAAiB;QACtB,aAAa;QACb,IAAI,IAAI,CAAC,QAAQ,CAAC,SAAS,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YACzC,OAAO;QACT,CAAC;QAED,qBAAqB;QACrB,uBAAuB;QACvB,IAAI,CAAC,kBAAkB,EAAE,CAAC;IAC5B,CAAC;IAEO,kBAAkB;QACxB,MAAM,SAAS,GAAG,IAAI,CAAC,QAAQ,CAAC,SAAS,CAAC;QAC1C,MAAM,QAAQ,GAAG,IAAI,CAAC,QAAQ,CAAC,QAAQ,CAAC;QACxC,IAAI,OAAO,GAAG,CAAC,QAAQ,CAAC;QAExB,4BAA4B;QAC5B,KAAK,MAAM,IAAI,IAAI,SAAS,EAAE,CAAC;YAC7B,OAAO,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,OAAO,CAAC,IAAI,EAAE,OAAO,CAAC,CAAC;QACjD,CAAC;QAED,yBAAyB;QACzB,MAAM,QAAQ,GAAG,OAAO,GAAG,CAAC,GAAG,UAAU,CAAC;QAC1C,+CAA+C;QAC/C,IAAI,EAAE,GAAG,IAAI,IAAI,CAAC,QAAQ,EAAE,QAAQ,EAAE,QAAQ,CAAC,CAAC;QAChD,IAAI,EAAE,GAAG,IAAI,IAAI,CAAC,CAAC,QAAQ,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,CAAC;QAEnD,KAAK,MAAM,IAAI,IAAI,SAAS,EAAE,CAAC;YAC7B,EAAE,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;YACvC,EAAE,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;YACvC,EAAE,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;YACvC,EAAE,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;YACvC,EAAE,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;YACvC,EAAE,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QACzC,CAAC;QAED,gCAAgC;QAChC,MAAM,KAAK,GAAG,IAAI,IAAI,CAAC,CAAC,GAAG,OAAO,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,GAAG,OAAO,CAAC,CAAC;QAC9D,EAAE,GAAG,EAAE,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC;QACnB,EAAE,GAAG,EAAE,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC;QAEnB,MAAM,WAAW,GAAG,QAAQ,CAAC,WAAW,CAAC;QACzC,MAAM,YAAY,GAAG,QAAQ,CAAC,uBAAuB,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;QAE9D,8BAA8B;QAC9B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE,CAAC;YAC1C,MAAM,KAAK,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;YAE3B,8BAA8B;YAC9B,KAAK,MAAM,OAAO,IAAI,WAAW,EAAE,CAAC;gBAClC,iBAAiB;gBACjB,MAAM,IAAI,GAAG,OAAO,CAAC,OAAO,CAAC,KAAK,CAAC,UAAU,CAAC,CAAC;gBAE/C,4BAA4B;gBAC5B,MAAM,IAAI,GAAG,IAAI,CAAC,UAAU,CAAC,IAAI,CAAC,CAAC;gBAEnC,qCAAqC;gBACrC,MAAM,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC;gBAE5C,KAAK,MAAM,EAAE,IAAI,YAAY,EAAE,CAAC;oBAC9B,MAAM,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC,CAAC,6BAA6B;oBAE9D,2BAA2B;oBAC3B,MAAM,IAAI,GAAG,QAAQ,CAAC,WAAW,CAAC,IAAI,CAAC,CAAC;oBAExC,MAAM,EAAE,GAAG,EAAE,CAAC,CAAC,IAAI,IAAI,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,IAAI,CAAC,CAAC,CAAC;oBAC5C,MAAM,EAAE,GAAG,EAAE,CAAC,CAAC,IAAI,IAAI,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,IAAI,CAAC,CAAC,CAAC;oBAC5C,MAAM,EAAE,GAAG,EAAE,CAAC,CAAC,IAAI,IAAI,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,IAAI,CAAC,CAAC,CAAC;oBAE5C,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,EAAE,CAAC;wBACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,cAAc,CAAC,CAAC;wBAE3C,KAAK,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE,CAAC;4BAC9C,MAAM,MAAM,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;4BAE5B,IAAI,CAAC,IAAI,CAAC,mBAAmB,CAAC,KAAK,EAAE,MAAM,CAAC,EAAE,CAAC;gCAC7C,SAAS;4BACX,CAAC;4BAED,MAAM,IAAI,GAAG,IAAI,IAAI,CACnB,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,EACpC,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,EACpC,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CACrC,CAAC;4BACF,MAAM,OAAO,GAAG,IAAI,CAAC,CAAC,IAAI,QAAQ,IAAI,IAAI,CAAC,CAAC,IAAI,QAAQ,IAAI,IAAI,CAAC,CAAC,IAAI,QAAQ,CAAC;4BAC/E,IAAI,CAAC,OAAO,EAAE,CAAC;gCACb,SAAS;4BACX,CAAC;4BAED,IAAI,IAAI,CAAC,WAAW,CAAC,MAAM,EAAE,KAAK,EAAE,IAAI,CAAC,EAAE,CAAC;gCAC1C,MAAM,GAAG,GAAG,OAAO,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC;gCACrC,MAAM,UAAU,GAAG,GAAG,CAAC,OAAO,EAAE,CAAC;gCAEjC,MAAM,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG,CAAC,CAAC;gCAC3B,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE,UAAU,CAAC,CAAC;4BACpC,CAAC;wBACH,CAAC;oBACH,CAAC;gBACH,CAAC;YACH,CAAC;QACH,CAAC;IACH,CAAC;IAEO,mBAAmB,CAAC,KAAe,EAAE,KAAe;QAC1D,IAAI,KAAK,CAAC,QAAQ,IAAI,KAAK,CAAC,QAAQ,IAAI,KAAK,CAAC,KAAK,IAAI,KAAK,CAAC,KAAK,EAAE,CAAC;YACnE,IAAI,KAAK,CAAC,KAAK,IAAI,KAAK,CAAC,KAAK,KAAK,IAAI,IAAI,KAAK,CAAC,KAAK,KAAK,GAAG,EAAE,CAAC;gBAC/D,OAAO,KAAK,CAAC;YACf,CAAC;YACD,IAAI,KAAK,CAAC,KAAK,IAAI,KAAK,CAAC,KAAK,KAAK,IAAI,IAAI,KAAK,CAAC,KAAK,KAAK,GAAG,EAAE,CAAC;gBAC/D,OAAO,KAAK,CAAC;YACf,CAAC;YACD,OAAO,IAAI,CAAC;QACd,CAAC;QACD,OAAO,IAAI,CAAC;IACd,CAAC;IAEO,WAAW,CAAC,KAAe,EAAE,KAAe,EAAE,IAAU;QAC9D,MAAM,IAAI,GAAG,IAAI,IAAI,CACnB,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,EACzB,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,EACzB,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAC1B,CAAC;QACF,MAAM,CAAC,GAAG,IAAI,CAAC,MAAM,CAAC;QACtB,MAAM,CAAC,GAAG,KAAK,CAAC,OAAO,CAAC,IAAI,GAAG,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC;QAClD,MAAM,OAAO,GAAG,CAAC,IAAI,CAAC,GAAG,UAAU,IAAI,CAAC,IAAI,CAAC,GAAG,YAAY,CAAC;QAC7D,OAAO,OAAO,CAAC;IACjB,CAAC;CACF"}
|
|
@@ -126,6 +126,17 @@ export class UnitCell {
|
|
|
126
126
|
zv[3],
|
|
127
127
|
]);
|
|
128
128
|
}
|
|
129
|
+
a;
|
|
130
|
+
b;
|
|
131
|
+
c;
|
|
132
|
+
alpha;
|
|
133
|
+
beta;
|
|
134
|
+
gamma;
|
|
135
|
+
spaceGroup;
|
|
136
|
+
volume;
|
|
137
|
+
symetryList;
|
|
138
|
+
mOrthMatrix;
|
|
139
|
+
mOrthMatrixInvert;
|
|
129
140
|
constructor(a, b, c, alpha, beta, gamma, spaceGroup) {
|
|
130
141
|
this.a = a;
|
|
131
142
|
this.b = b;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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@@ -1 +1 @@
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1
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1
|
+
{"version":3,"file":"MoleculeReaderJCIF.js","sourceRoot":"","sources":["../../../src/molecule3d/io/MoleculeReaderJCIF.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAErD,OAAO,EAAE,QAAQ,EAAE,MAAM,gBAAgB,CAAC;AAgC1C,MAAM,OAAO,kBAAkB;IACtB,IAAI,CAAS;IACb,SAAS,CAAW;IACpB,WAAW,CAAS;IAE3B;QACE,IAAI,CAAC,IAAI,GAAG,MAAM,CAAC;QACnB,IAAI,CAAC,SAAS,GAAG,CAAC,MAAM,CAAC,CAAC;QAC1B,IAAI,CAAC,WAAW,GAAG,sBAAsB,CAAC;IAC5C,CAAC;IAEM,YAAY,CAAC,QAAoB,EAAE,IAAY;QACpD,QAAQ,CAAC,KAAK,EAAE,CAAC;QAEjB,MAAM,IAAI,GAAG,IAAgB,CAAC;QAE9B,MAAM,CAAC,GAAG,UAAU,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QAC7B,MAAM,CAAC,GAAG,UAAU,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QAC7B,MAAM,CAAC,GAAG,UAAU,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;QAC7B,MAAM,KAAK,GAAG,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACrC,MAAM,IAAI,GAAG,UAAU,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;QACnC,MAAM,KAAK,GAAG,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QAErC,IACE,CAAC,QAAQ,CAAC,CAAC,CAAC;YACZ,CAAC,QAAQ,CAAC,CAAC,CAAC;YACZ,CAAC,QAAQ,CAAC,CAAC,CAAC;YACZ,CAAC,QAAQ,CAAC,KAAK,CAAC;YAChB,CAAC,QAAQ,CAAC,IAAI,CAAC;YACf,CAAC,QAAQ,CAAC,KAAK,CAAC,EAChB,CAAC;YACD,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;QAC5C,CAAC;QAED,IAAI,CAAC,IAAI,CAAC,MAAM,IAAI,CAAC,IAAI,CAAC,EAAE,EAAE,CAAC;YAC7B,MAAM,IAAI,KAAK,CAAC,6BAA6B,CAAC,CAAC;QACjD,CAAC;QAED,IAAI,UAAU,GAAG,IAAI,CAAC;QACtB,IAAI,IAAI,CAAC,MAAM,EAAE,CAAC;YAChB,UAAU,GAAG,UAAU,CAAC,aAAa,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;QACrD,CAAC;QACD,IAAI,CAAC,UAAU,IAAI,IAAI,CAAC,EAAE,EAAE,CAAC;YAC3B,UAAU,GAAG,UAAU,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QAC/C,CAAC;QAED,IAAI,CAAC,UAAU,EAAE,CAAC;YAChB,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;QAC5C,CAAC;QAED,0BAA0B;QAC1B,MAAM,QAAQ,GAAG,IAAI,QAAQ,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,IAAI,EAAE,KAAK,EAAE,UAAU,CAAC,CAAC;QACvE,QAAQ,CAAC,QAAQ,GAAG,QAAQ,CAAC;QAE7B,MAAM,SAAS,GAAG,IAAI,CAAC,gBAAgB,CAAC,IAAI,CAAC,CAAC;QAE9C,IAAI,QAAQ,GAAc,EAAE,CAAC;QAC7B,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;YACzB,QAAQ,GAAG,IAAI,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC;QAC/C,CAAC;QACD,QAAQ,CAAC,OAAO,CAAC,CAAC,QAAQ,EAAE,EAAE;YAC5B,QAAQ,CAAC,WAAW,CAAC,QAAQ,CAAC,CAAC;QACjC,CAAC,CAAC,CAAC;IACL,CAAC;IAEO,cAAc,CAAC,IAAc;QACnC,MAAM,OAAO,GAA2B;YACtC,yBAAyB,EAAE,CAAC,CAAC;YAC7B,4BAA4B,EAAE,CAAC,CAAC;YAChC,yBAAyB,EAAE,CAAC,CAAC;YAC7B,kBAAkB,EAAE,CAAC,CAAC;YACtB,kBAAkB,EAAE,CAAC,CAAC;YACtB,kBAAkB,EAAE,CAAC,CAAC;YACtB,gBAAgB,EAAE,CAAC,CAAC;YACpB,oBAAoB,EAAE,CAAC,CAAC;YACxB,sBAAsB,EAAE,CAAC,CAAC;SAC3B,CAAC;QAEF,eAAe;QACf,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,OAAO,CAAC,CAAC,GAAG,EAAE,EAAE;YACnC,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,OAAO,CAAC,OAAO,CAAC,GAAG,CAAC,CAAC;QAC3C,CAAC,CAAC,CAAC;QAEH,SAAS,OAAO,CAAC,IAAY,EAAE,GAAa;YAC1C,IAAI,OAAO,OAAO,CAAC,IAAI,CAAC,KAAK,QAAQ,IAAI,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC;gBAC9D,OAAO,GAAG,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC;YAC5B,CAAC;YACD,OAAO,SAAS,CAAC;QACnB,CAAC;QAED,SAAS,UAAU,CAAC,IAAY,EAAE,GAAa,EAAE,YAAoB;YACnE,MAAM,QAAQ,GAAG,OAAO,CAAC,IAAI,EAAE,GAAG,CAAC,CAAC;YACpC,IAAI,QAAQ,KAAK,SAAS,EAAE,CAAC;gBAC3B,OAAO,YAAY,CAAC;YACtB,CAAC;YACD,MAAM,KAAK,GAAG,UAAU,CAAC,QAAQ,CAAC,CAAC;YAEnC,IAAI,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE,CAAC;gBACrB,OAAO,YAAY,CAAC;YACtB,CAAC;YACD,OAAO,KAAK,CAAC;QACf,CAAC;QAED,IAAI,QAAQ,GAAc,EAAE,CAAC;QAC7B,IAAI,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC;YAC7B,QAAQ,GAAG,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAa,EAAE,EAAE;gBACzC,MAAM,IAAI,GAAG,OAAO,CAAC,wBAAwB,EAAE,GAAG,CAAC,IAAI,GAAG,CAAC;gBAE3D,OAAO;oBACL,QAAQ,EAAE,OAAO,CAAC,8BAA8B,EAAE,GAAG,CAAC,IAAI,EAAE;oBAC5D,KAAK,EAAE,OAAO,CAAC,2BAA2B,EAAE,GAAG,CAAC,IAAI,EAAE;oBACtD,KAAK,EAAE,OAAO,CAAC,kBAAkB,EAAE,GAAG,CAAC,IAAI,IAAI;oBAC/C,SAAS,EAAE,UAAU,CAAC,sBAAsB,EAAE,GAAG,EAAE,CAAC,CAAC;oBACrD,IAAI;oBACJ,IAAI,EAAE,UAAU,CAAC,2BAA2B,EAAE,GAAG,EAAE,CAAC,CAAC;oBACrD,CAAC,EAAE,UAAU,CAAC,oBAAoB,EAAE,GAAG,EAAE,CAAC,CAAC;oBAC3C,CAAC,EAAE,UAAU,CAAC,oBAAoB,EAAE,GAAG,EAAE,CAAC,CAAC;oBAC3C,CAAC,EAAE,UAAU,CAAC,oBAAoB,EAAE,GAAG,EAAE,CAAC,CAAC;iBAC5C,CAAC;YACJ,CAAC,CAAC,CAAC;QACL,CAAC;QAED,OAAO,QAAQ,CAAC;IAClB,CAAC;IAEO,gBAAgB,CAAC,IAAc;QACrC,IAAI,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,CAAC;YAC9B,OAAO,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,QAAQ,EAAE,EAAE;gBACpC,OAAO,QAAQ,CAAC,OAAO,CAAC,QAAQ,CAAC,oBAAoB,CAAC,CAAC;YACzD,CAAC,CAAC,CAAC;QACL,CAAC;QACD,OAAO,EAAE,CAAC;IACZ,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"CanvasContext.js","sourceRoot":"","sources":["../../src/painter/CanvasContext.ts"],"names":[],"mappings":"AAAA,MAAM,OAAO,aAAa;
|
|
1
|
+
{"version":3,"file":"CanvasContext.js","sourceRoot":"","sources":["../../src/painter/CanvasContext.ts"],"names":[],"mappings":"AAAA,MAAM,OAAO,aAAa;IAChB,OAAO,CAA2B;IAE1C,YAAY,OAAiC;QAC3C,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC;IACzB,CAAC;IAEM,IAAI;QACT,IAAI,CAAC,OAAO,CAAC,IAAI,EAAE,CAAC;IACtB,CAAC;IACM,OAAO;QACZ,IAAI,CAAC,OAAO,CAAC,OAAO,EAAE,CAAC;IACzB,CAAC;IAEM,MAAM;QACX,MAAM,GAAG,GAAG,IAAI,CAAC,OAAO,CAAC;QACzB,qEAAqE;QACrE,GAAG,CAAC,SAAS,CAAC,IAAI,CAAC,UAAU,EAAE,EAAE,IAAI,CAAC,UAAU,EAAE,CAAC,CAAC;IACtD,CAAC;IAEM,UAAU;QACf,OAAO,IAAI,CAAC,OAAO,CAAC,MAAM,CAAC,KAAK,GAAG,CAAC,CAAC;IACvC,CAAC;IAEM,UAAU;QACf,OAAO,IAAI,CAAC,OAAO,CAAC,MAAM,CAAC,MAAM,GAAG,CAAC,CAAC;IACxC,CAAC;IAEM,KAAK,CAAC,OAAe;QAC1B,MAAM,GAAG,GAAG,IAAI,CAAC,OAAO,CAAC;QACzB,MAAM,KAAK,GAAG,IAAI,CAAC,OAAO,CAAC,MAAM,CAAC,KAAK,CAAC;QACxC,MAAM,MAAM,GAAG,IAAI,CAAC,OAAO,CAAC,MAAM,CAAC,MAAM,CAAC;QAE1C,GAAG,CAAC,SAAS,GAAG,OAAO,CAAC;QACxB,GAAG,CAAC,QAAQ,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,MAAM,CAAC,CAAC;IACpC,CAAC;IAEM,MAAM,CAAC,CAAS,EAAE,CAAS,EAAE,CAAS,EAAE,KAAa;QAC1D,MAAM,GAAG,GAAG,IAAI,CAAC,OAAO,CAAC;QAEzB,GAAG,CAAC,SAAS,EAAE,CAAC;QAChB,GAAG,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,EAAE,EAAE,IAAI,CAAC,CAAC;QACvC,GAAG,CAAC,SAAS,EAAE,CAAC;QAChB,GAAG,CAAC,SAAS,GAAG,KAAK,CAAC;QACtB,GAAG,CAAC,IAAI,EAAE,CAAC;IACb,CAAC;IAEM,IAAI,CAAC,EAAU,EAAE,EAAU,EAAE,EAAU,EAAE,EAAU,EAAE,KAAa;QACvE,MAAM,GAAG,GAAG,IAAI,CAAC,OAAO,CAAC;QAEzB,GAAG,CAAC,SAAS,EAAE,CAAC;QAChB,GAAG,CAAC,MAAM,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;QACnB,GAAG,CAAC,MAAM,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;QACnB,GAAG,CAAC,WAAW,GAAG,KAAK,CAAC;QACxB,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC;QAClB,GAAG,CAAC,MAAM,EAAE,CAAC;IACf,CAAC;IAEM,UAAU,CAAC,EAAU,EAAE,EAAU,EAAE,EAAU,EAAE,EAAU,EAAE,KAAa,EAAE,IAAc;QAC7F,MAAM,GAAG,GAAG,IAAI,CAAC,OAAO,CAAC;QAEzB,GAAG,CAAC,IAAI,EAAE,CAAC;QACX,IAAI,GAAG,CAAC,WAAW,EAAE,CAAC;YACpB,GAAG,CAAC,WAAW,CAAC,IAAI,CAAC,CAAC;QACxB,CAAC;QAED,GAAG,CAAC,SAAS,EAAE,CAAC;QAChB,GAAG,CAAC,MAAM,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;QACnB,GAAG,CAAC,MAAM,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;QACnB,GAAG,CAAC,WAAW,GAAG,KAAK,CAAC;QACxB,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC;QAClB,GAAG,CAAC,MAAM,EAAE,CAAC;QAEb,IAAI,CAAC,OAAO,EAAE,CAAC;IACjB,CAAC;IAEM,IAAI,CAAC,IAAY,EAAE,CAAS,EAAE,CAAS,EAAE,KAAa,EAAE,IAAY;QACzE,MAAM,GAAG,GAAG,IAAI,CAAC,OAAO,CAAC;QACzB,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC;QAChB,GAAG,CAAC,SAAS,GAAG,KAAK,CAAC;QAEtB,GAAG,CAAC,QAAQ,CAAC,IAAI,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC3B,CAAC;CACF"}
|
package/dist/painter/Painter.js
CHANGED
|
@@ -2,8 +2,10 @@ import { Vec3 } from '@chemistry/math';
|
|
|
2
2
|
import { CanvasContext } from './CanvasContext.js';
|
|
3
3
|
const ATOM_RADIUS_FACTOR = 0.25;
|
|
4
4
|
export class Painter {
|
|
5
|
+
context;
|
|
6
|
+
options;
|
|
7
|
+
zBuffer = [];
|
|
5
8
|
constructor(context, options) {
|
|
6
|
-
this.zBuffer = [];
|
|
7
9
|
this.context = new CanvasContext(context);
|
|
8
10
|
this.options = options;
|
|
9
11
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
{"version":3,"file":"Painter.js","sourceRoot":"","sources":["../../src/painter/Painter.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,iBAAiB,CAAC;AAIvC,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAEnD,MAAM,kBAAkB,GAAG,IAAI,CAAC;AAgBhC,MAAM,OAAO,OAAO;IACV,OAAO,CAAgB;IAEvB,OAAO,CAKb;IACM,OAAO,GAAkB,EAAE,CAAC;IAEpC,YACE,OAAiC,EACjC,OAKC;QAED,IAAI,CAAC,OAAO,GAAG,IAAI,aAAa,CAAC,OAAO,CAAC,CAAC;QAC1C,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC;IACzB,CAAC;IAEM,IAAI,CAAC,QAAoB,EAAE,MAAe;QAC/C,MAAM,OAAO,GAAG,IAAI,CAAC,OAAO,CAAC;QAC7B,IAAI,CAAC,OAAO,GAAG,EAAE,CAAC;QAElB,OAAO,CAAC,IAAI,EAAE,CAAC;QACf,OAAO,CAAC,KAAK,CAAC,IAAI,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;QACpC,OAAO,CAAC,MAAM,EAAE,CAAC;QAEjB,IAAI,CAAC,YAAY,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QACpC,IAAI,CAAC,YAAY,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QAEpC,IAAI,IAAI,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC;YAC7B,IAAI,CAAC,cAAc,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;YACtC,IAAI,CAAC,sBAAsB,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QAChD,CAAC;QAED,IAAI,IAAI,CAAC,OAAO,CAAC,YAAY,EAAE,CAAC;YAC9B,IAAI,CAAC,eAAe,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QACzC,CAAC;QAED,IAAI,IAAI,CAAC,OAAO,CAAC,UAAU,EAAE,CAAC;YAC5B,IAAI,CAAC,aAAa,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QACvC,CAAC;QAED,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE;YAC3B,OAAO,EAAE,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC;QACrB,CAAC,CAAC,CAAC;QACH,IAAI,CAAC,WAAW,EAAE,CAAC;QAEnB,OAAO,CAAC,OAAO,EAAE,CAAC;QAClB,IAAI,CAAC,OAAO,GAAG,EAAE,CAAC;IACpB,CAAC;IAEM,gBAAgB,CAAC,IAKvB;QACC,MAAM,QAAQ,GAAG,CAAC,QAAQ,CAAC;QAC3B,MAAM,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC;QAC3B,MAAM,QAAQ,GAAG,IAAI,CAAC,QAAQ,CAAC;QAC/B,IAAI,aAAa,GAAG,IAAI,CAAC;QACzB,MAAM,EAAE,GAAG,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,OAAO,CAAC,UAAU,EAAE,CAAC;QAC9C,MAAM,EAAE,GAAG,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,OAAO,CAAC,UAAU,EAAE,CAAC;QAC9C,MAAM,MAAM,GAAG,CAAC,CAAC;QACjB,MAAM,OAAO,GAAG,MAAM,GAAG,MAAM,CAAC;QAEhC,KAAK,MAAM,MAAM,IAAI,QAAQ,CAAC,OAAO,EAAE,CAAC;YACtC,MAAM,UAAU,GAAG,MAAM,CAAC,OAAO,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC;YAEnD,IAAI,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,CAAC,GAAG,EAAE,CAAC,GAAG,MAAM,IAAI,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,CAAC,GAAG,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC;gBACjF,MAAM,MAAM,GAAG,IAAI,CAAC,IAAI,CACtB,CAAC,UAAU,CAAC,CAAC,GAAG,EAAE,CAAC,GAAG,CAAC,UAAU,CAAC,CAAC,GAAG,EAAE,CAAC,GAAG,CAAC,UAAU,CAAC,CAAC,GAAG,EAAE,CAAC,GAAG,CAAC,UAAU,CAAC,CAAC,GAAG,EAAE,CAAC,CACtF,CAAC;gBAEF,IAAI,MAAM,GAAG,OAAO,IAAI,QAAQ,GAAG,UAAU,CAAC,CAAC,EAAE,CAAC;oBAChD,aAAa,GAAG,MAAM,CAAC;gBACzB,CAAC;YACH,CAAC;QACH,CAAC;QAED,OAAO,aAAa,CAAC;IACvB,CAAC;IAEO,WAAW;QACjB,MAAM,OAAO,GAAG,IAAI,CAAC,OAAO,CAAC;QAC7B,KAAK,MAAM,IAAI,IAAI,IAAI,CAAC,OAAO,EAAE,CAAC;YAChC,QAAQ,IAAI,CAAC,IAAI,EAAE,CAAC;gBAClB,KAAK,MAAM;oBACT,IAAI,CAAC,QAAQ,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;oBAC7B,MAAM;gBACR,KAAK,OAAO;oBACV,IAAI,CAAC,SAAS,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;oBAC9B,MAAM;gBACR,KAAK,WAAW;oBACd,IAAI,CAAC,YAAY,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;oBACjC,MAAM;gBACR,KAAK,QAAQ;oBACX,IAAI,CAAC,UAAU,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;oBAC/B,MAAM;gBACR,KAAK,gBAAgB;oBACnB,IAAI,CAAC,iBAAiB,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;oBACtC,MAAM;gBACR,KAAK,gBAAgB;oBACnB,IAAI,CAAC,YAAY,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;oBACjC,MAAM;gBACR;oBACE,MAAM;YACV,CAAC;QACH,CAAC;IACH,CAAC;IAEO,YAAY,CAAC,OAAsB,EAAE,GAAgB;QAC3D,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,KAAM,CAAC,CAAC;IAC/D,CAAC;IAEO,YAAY,CAAC,OAAsB,EAAE,GAAgB;QAC3D,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,KAAM,CAAC,CAAC;IAC/D,CAAC;IAEO,QAAQ,CAAC,OAAsB,EAAE,GAAgB;QACvD,OAAO,CAAC,MAAM,CAAC,GAAG,CAAC,CAAE,EAAE,GAAG,CAAC,CAAE,EAAE,GAAG,CAAC,CAAE,EAAE,GAAG,CAAC,KAAM,CAAC,CAAC;IACrD,CAAC;IAEO,UAAU,CAAC,OAAsB,EAAE,GAAgB;QACzD,OAAO,CAAC,MAAM,CAAC,GAAG,CAAC,CAAE,EAAE,GAAG,CAAC,CAAE,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;IAC/C,CAAC;IAEO,iBAAiB,CAAC,OAAsB,EAAE,GAAgB;QAChE,OAAO,CAAC,UAAU,CAAC,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,GAAG,CAAC,EAAG,EAAE,SAAS,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;IAC5E,CAAC;IAEO,SAAS,CAAC,OAAsB,EAAE,GAAgB;QACxD,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,KAAM,EAAE,GAAG,CAAC,CAAE,EAAE,GAAG,CAAC,CAAE,EAAE,SAAS,EAAE,YAAY,CAAC,CAAC;IACpE,CAAC;IAEO,cAAc,CAAC,QAAoB,EAAE,MAAe;QAC1D,KAAK,MAAM,MAAM,IAAI,QAAQ,CAAC,OAAO,EAAE,CAAC;YACtC,MAAM,UAAU,GAAG,MAAM,CAAC,OAAO,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC;YAEnD,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC;gBAChB,IAAI,EAAE,QAAQ;gBACd,CAAC,EAAE,UAAU,CAAC,CAAC;gBACf,CAAC,EAAE,UAAU,CAAC,CAAC;gBACf,CAAC,EAAE,UAAU,CAAC,CAAC;aAChB,CAAC,CAAC;QACL,CAAC;IACH,CAAC;IAEO,aAAa,CAAC,QAAoB,EAAE,MAAe;QACzD,MAAM,KAAK,GAAG,MAAM,CAAC,YAAY,EAAE,GAAG,kBAAkB,CAAC;QAEzD,KAAK,MAAM,IAAI,IAAI,QAAQ,CAAC,KAAK,EAAE,CAAC;YAClC,MAAM,UAAU,GAAG,MAAM,CAAC,OAAO,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;YACjD,MAAM,CAAC,GAAG,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,GAAG,KAAK,CAAC;YAC3C,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC,KAAK,CAAC;YAChC,IAAI,KAAK,EAAE,CAAC;gBACV,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC;oBAChB,KAAK;oBACL,CAAC,EAAE,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,GAAG,KAAK;oBACnC,IAAI,EAAE,OAAO;oBACb,CAAC,EAAE,UAAU,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC;oBACvB,CAAC,EAAE,UAAU,CAAC,CAAC,GAAG,CAAC;oBACnB,CAAC,EAA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|
package/dist/ui/ContextMenu.js
CHANGED
|
@@ -1,4 +1,7 @@
|
|
|
1
1
|
export class ContextMenu {
|
|
2
|
+
static initDone;
|
|
3
|
+
static instances;
|
|
4
|
+
static subscription;
|
|
2
5
|
static getInstances() {
|
|
3
6
|
return ContextMenu.instances;
|
|
4
7
|
}
|
|
@@ -52,6 +55,10 @@ export class ContextMenu {
|
|
|
52
55
|
instances.splice(idx, 1);
|
|
53
56
|
}
|
|
54
57
|
}
|
|
58
|
+
widget;
|
|
59
|
+
view;
|
|
60
|
+
intervalID;
|
|
61
|
+
menuItems;
|
|
55
62
|
constructor(menuItems) {
|
|
56
63
|
this.widget = null;
|
|
57
64
|
this.view = null;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"ContextMenu.js","sourceRoot":"","sources":["../../src/ui/ContextMenu.ts"],"names":[],"mappings":"AAEA,MAAM,OAAO,WAAW;
|
|
1
|
+
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|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"ContextMenuItem.js","sourceRoot":"","sources":["../../src/ui/ContextMenuItem.ts"],"names":[],"mappings":"AAAA,MAAM,OAAO,eAAe;
|
|
1
|
+
{"version":3,"file":"ContextMenuItem.js","sourceRoot":"","sources":["../../src/ui/ContextMenuItem.ts"],"names":[],"mappings":"AAAA,MAAM,OAAO,eAAe;IAClB,IAAI,CAAS;IACb,KAAK,CAAS;IACd,SAAS,CAA8B;IACvC,OAAO,CAAuC;IAE9C,IAAI,CAAqB;IACzB,QAAQ,CAA0B;IAE1C,YAAY,OAKX;QACC,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC;QACzB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,KAAK,CAAC;QAC3B,IAAI,CAAC,SAAS,GAAG,OAAO,CAAC,SAAS,CAAC;QACnC,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC;QAC/B,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;QACjB,IAAI,CAAC,QAAQ,GAAG,IAAI,CAAC;IACvB,CAAC;IAEM,SAAS;QACd,IAAI,IAAI,CAAC,IAAI,EAAE,UAAU,EAAE,CAAC;YAC1B,IAAI,CAAC,IAAI,CAAC,UAAU,CAAC,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;QAC9C,CAAC;IACH,CAAC;IAEM,OAAO;QACZ,IAAI,IAAI,CAAC,IAAI,EAAE,CAAC;YACd,OAAO,IAAI,CAAC,IAAI,CAAC;QACnB,CAAC;QAED,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS,IAAI,IAAI,CAAC,KAAK,KAAK,MAAM,EAAE,CAAC;YACrD,MAAM,IAAI,GAAG,QAAQ,CAAC,aAAa,CAAC,KAAK,CAAC,CAAC;YAC3C,IAAI,CAAC,SAAS,GAAG,4BAA4B,CAAC;YAC9C,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;YACjB,OAAO,IAAI,CAAC;QACd,CAAC;QAED,IAAI,IAAI,CAAC,IAAI,KAAK,MAAM,EAAE,CAAC;YACzB,MAAM,IAAI,GAAG,QAAQ,CAAC,aAAa,CAAC,GAAG,CAAC,CAAC;YACzC,IAAI,CAAC,SAAS,GAAG,yBAAyB,CAAC;YAC3C,IAAI,CAAC,WAAW,GAAG,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC;YACpC,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;YAEjB,IAAI,CAAC,IAAI,CAAC,gBAAgB,CAAC,OAAO,EAAE,CAAC,KAAY,EAAE,EAAE;gBACnD,IAAI,IAAI,CAAC,OAAO,EAAE,CAAC;oBACjB,IAAI,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC;gBACtB,CAAC;YACH,CAAC,CAAC,CAAC;YACH,OAAO,IAAI,CAAC;QACd,CAAC;QAED,IAAI,IAAI,CAAC,IAAI,KAAK,UAAU,EAAE,CAAC;YAC7B,MAAM,IAAI,GAAG,QAAQ,CAAC,aAAa,CAAC,KAAK,CAAC,CAAC;YAC3C,IAAI,CAAC,SAAS,GAAG,yBAAyB,CAAC;YAC3C,IAAI,CAAC,QAAQ,GAAG,QAAQ,CAAC,aAAa,CAAC,OAAO,CAAC,CAAC;YAChD,IAAI,CAAC,QAAQ,CAAC,IAAI,GAAG,UAAU,CAAC;YAChC,IAAI,CAAC,QAAQ,CAAC,OAAO,GAAG,IAAI,CAAC;YAC7B,IAAI,CAAC,cAAc,EAAE,CAAC;YACtB,IAAI,CAAC,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;YAChC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC,cAAc,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC,CAAC,CAAC;YAE5D,IAAI,CAAC,gBAAgB,CAAC,OAAO,EAAE,CAAC,KAAY,EAAE,EAAE;gBAC9C,IAAI,IAAI,CAAC,OAAO,EAAE,CAAC;oBACjB,IAAI,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC;gBACtB,CAAC;gBACD,IAAI,CAAC,cAAc,EAAE,CAAC;YACxB,CAAC,CAAC,CAAC;YAEH,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;YACjB,OAAO,IAAI,CAAC;QACd,CAAC;QAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,aAAa,CAAC,KAAK,CAAC,CAAC;QAC/C,IAAI,CAAC,IAAI,GAAG,QAAQ,CAAC;QACrB,OAAO,QAAQ,CAAC;IAClB,CAAC;IAEO,cAAc;QACpB,IAAI,IAAI,CAAC,SAAS,IAAI,IAAI,CAAC,QAAQ,EAAE,CAAC;YACpC,MAAM,OAAO,GAAG,IAAI,CAAC,SAAS,EAAE,CAAC;YACjC,IAAI,CAAC,QAAQ,CAAC,OAAO,GAAG,OAAO,CAAC;QAClC,CAAC;IACH,CAAC;CACF"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "@chemistry/crystalview",
|
|
3
|
-
"version": "3.
|
|
3
|
+
"version": "3.1.1",
|
|
4
4
|
"description": "Crystal Structure Visualization Library",
|
|
5
5
|
"type": "module",
|
|
6
6
|
"author": {
|
|
@@ -16,7 +16,7 @@
|
|
|
16
16
|
"3d visualization"
|
|
17
17
|
],
|
|
18
18
|
"engines": {
|
|
19
|
-
"node": ">=
|
|
19
|
+
"node": ">=22.0.0",
|
|
20
20
|
"npm": ">=10.0.0"
|
|
21
21
|
},
|
|
22
22
|
"repository": {
|
|
@@ -53,18 +53,18 @@
|
|
|
53
53
|
"verify": "npm run type-check && npm run lint && npm run format:check && npm run test && npm run build"
|
|
54
54
|
},
|
|
55
55
|
"dependencies": {
|
|
56
|
-
"@chemistry/elements": "^3.
|
|
57
|
-
"@chemistry/math": "^3.
|
|
58
|
-
"@chemistry/space-groups": "^3.
|
|
56
|
+
"@chemistry/elements": "^3.1.3",
|
|
57
|
+
"@chemistry/math": "^3.1.3",
|
|
58
|
+
"@chemistry/space-groups": "^3.1.3"
|
|
59
59
|
},
|
|
60
60
|
"devDependencies": {
|
|
61
61
|
"@eslint/js": "^10.0.0",
|
|
62
62
|
"@vitest/coverage-v8": "^4.0.0",
|
|
63
63
|
"eslint": "^10.0.0",
|
|
64
|
-
"jsdom": "^
|
|
64
|
+
"jsdom": "^30.0.1",
|
|
65
65
|
"prettier": "^3.4.0",
|
|
66
|
-
"typescript": "^
|
|
67
|
-
"typescript-eslint": "^8.
|
|
66
|
+
"typescript": "^6.0.3",
|
|
67
|
+
"typescript-eslint": "^8.66.0",
|
|
68
68
|
"vitest": "^4.0.0"
|
|
69
69
|
}
|
|
70
70
|
}
|