CubeGridFormat

CHANGELOG.md

@@ -8,6 +8,7 @@ Note that since we don't clearly distinguish between a public and private interf
 ### Changed
 - [Breaking] The `zip` function is now asynchronous and expects a `RuntimeContext`. Also added `Zip()` returning a `Task`.
 - Add support for ``ColorTheme.palette`` designed for providing gradient-like coloring.
+- [Breaking] Add ``CubeGridFormat`` in ``alpha-orbitals`` extension.
 
 
 ## [v2.0.2] - 2021-03-29

src/extensions/alpha-orbitals/data-model.ts

@@ -9,6 +9,7 @@ import { Grid } from '../../mol-model/volume';
 import { SphericalBasisOrder } from './spherical-functions';
 import { Box3D, RegularGrid3d } from '../../mol-math/geometry';
 import { arrayMin, arrayMax, arrayRms, arrayMean } from '../../mol-util/array';
+import { ModelFormat } from '../../mol-model-formats/format';
 
 // Note: generally contracted gaussians are currently not supported.
 export interface SphericalElectronShell {
@@ -59,6 +60,17 @@ export interface CubeGrid {
     isovalues?: { negative?: number; positive?: number };
 }
 
+export type CubeGridFormat = ModelFormat<CubeGrid>;
+
+// eslint-disable-next-line
+export function CubeGridFormat(grid: CubeGrid): CubeGridFormat {
+    return { name: 'custom grid', kind: 'cube-grid', data: grid };
+}
+
+export function isCubeGridData(f: ModelFormat): f is CubeGridFormat {
+    return f.kind === 'cube-grid';
+}
+
 export function initCubeGrid(params: CubeGridComputationParams): CubeGridInfo {
     const geometry = params.basis.atoms.map(a => a.center);
     const { gridSpacing: spacing, boxExpand: expand } = params;

src/extensions/alpha-orbitals/transforms.ts

@@ -17,7 +17,7 @@ import { createVolumeRepresentationParams } from '../../mol-plugin-state/helpers
 import { StateTransformer } from '../../mol-state';
 import { Theme } from '../../mol-theme/theme';
 import { VolumeRepresentation3DHelpers } from '../../mol-plugin-state/transforms/representation';
-import { AlphaOrbital, Basis, CubeGrid } from './data-model';
+import { AlphaOrbital, Basis, CubeGrid, CubeGridFormat, isCubeGridData } from './data-model';
 import { createSphericalCollocationDensityGrid } from './density';
 import { Tensor } from '../../mol-math/linear-algebra';
 
@@ -114,7 +114,7 @@ export const CreateOrbitalVolume = PluginStateTransform.BuiltIn({
             }, a.data.orbitals[params.index], plugin.canvas3d?.webgl).runInContext(ctx);
             const volume: Volume = {
                 grid: data.grid,
-                sourceData: { name: 'custom grid', kind: 'alpha-orbitals', data },
+                sourceData: CubeGridFormat(data),
                 customProperties: new CustomProperties(),
                 _propertyData: Object.create(null),
             };
@@ -146,7 +146,7 @@ export const CreateOrbitalDensityVolume = PluginStateTransform.BuiltIn({
             }, a.data.orbitals, plugin.canvas3d?.webgl).runInContext(ctx);
             const volume: Volume = {
                 grid: data.grid,
-                sourceData: { name: 'custom grid', kind: 'alpha-orbitals', data },
+                sourceData: CubeGridFormat(data),
                 customProperties: new CustomProperties(),
                 _propertyData: Object.create(null),
             };
@@ -210,9 +210,9 @@ export const CreateOrbitalRepresentation3D = PluginStateTransform.BuiltIn({
 });
 
 function volumeParams(plugin: PluginContext, volume: PluginStateObject.Volume.Data, params: StateTransformer.Params<typeof CreateOrbitalRepresentation3D>) {
-    if (volume.data.sourceData.kind !== 'alpha-orbitals') throw new Error('Invalid data source kind.');
+    if (!isCubeGridData(volume.data.sourceData)) throw new Error('Invalid data source kind.');
 
-    const { isovalues } = volume.data.sourceData.data as CubeGrid;
+    const { isovalues } = volume.data.sourceData.data;
     if (!isovalues) throw new Error('Isovalues are not computed.');
 
     const value = isovalues[params.kind];