registered molecular surface representation

src/mol-repr/structure/registry.ts

@@ -8,6 +8,7 @@ import { Structure } from 'mol-model/structure';
 import { RepresentationProvider, RepresentationRegistry } from '../representation';
 import { CartoonRepresentationProvider } from './representation/cartoon';
 import { BallAndStickRepresentationProvider } from './representation/ball-and-stick';
+import { MolecularSurfaceRepresentationProvider } from './representation/molecular-surface';
 
 export class StructureRepresentationRegistry extends RepresentationRegistry<Structure> {
     constructor() {
@@ -22,6 +23,7 @@ export class StructureRepresentationRegistry extends RepresentationRegistry<Stru
 export const BuiltInStructureRepresentations = {
     'cartoon': CartoonRepresentationProvider,
     'ball-and-stick': BallAndStickRepresentationProvider,
+    'molecular-surface': MolecularSurfaceRepresentationProvider,
 }
 export type BuiltInStructureRepresentationsName = keyof typeof BuiltInStructureRepresentations
 export const BuiltInStructureRepresentationsNames = Object.keys(BuiltInStructureRepresentations)

src/mol-repr/structure/representation/molecular-surface.ts

@@ -1,18 +1,55 @@
-// /**
-//  * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
-//  *
-//  * @author Alexander Rose <alexander.rose@weirdbyte.de>
-//  */
-
-// import { GaussianSurfaceVisual, GaussianSurfaceParams } from '../visual/gaussian-surface-mesh';
-// import { UnitsRepresentation } from '../units-representation';
-// import { GaussianWireframeVisual, GaussianWireframeParams } from '../visual/gaussian-surface-wireframe';
-// import { ParamDefinition as PD } from 'mol-util/param-definition';
-// import { GaussianDensityVolumeParams, GaussianDensityVolumeVisual } from '../visual/gaussian-density-volume';
-// import { StructureRepresentation } from '../representation';
-// import { Representation } from 'mol-repr/representation';
-// import { ThemeRegistryContext } from 'mol-theme/theme';
-// import { Structure } from 'mol-model/structure';
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { GaussianSurfaceVisual, GaussianSurfaceParams } from '../visual/gaussian-surface-mesh';
+import { UnitsRepresentation } from '../units-representation';
+import { GaussianWireframeVisual, GaussianWireframeParams } from '../visual/gaussian-surface-wireframe';
+import { ParamDefinition as PD } from 'mol-util/param-definition';
+import { GaussianDensityVolumeParams, GaussianDensityVolumeVisual } from '../visual/gaussian-density-volume';
+import { StructureRepresentation, StructureRepresentationProvider } from '../representation';
+import { Representation, RepresentationParamsGetter } from 'mol-repr/representation';
+import { ThemeRegistryContext } from 'mol-theme/theme';
+import { Structure } from 'mol-model/structure';
+import { BuiltInColorThemeOptions, getBuiltInColorThemeParams } from 'mol-theme/color';
+
+const MolecularSurfaceVisuals = {
+    'gaussian-surface': (getParams: RepresentationParamsGetter<Structure, GaussianSurfaceParams>) => UnitsRepresentation('Gaussian surface', getParams, GaussianSurfaceVisual),
+    'gaussian-wireframe': (getParams: RepresentationParamsGetter<Structure, GaussianWireframeParams>) => UnitsRepresentation('Gaussian wireframe', getParams, GaussianWireframeVisual),
+    'gaussian-volume': (getParams: RepresentationParamsGetter<Structure, GaussianDensityVolumeParams>) => UnitsRepresentation('Gaussian volume', getParams, GaussianDensityVolumeVisual)
+}
+type MolecularSurfaceVisualName = keyof typeof MolecularSurfaceVisuals
+const MolecularSurfaceVisualOptions = Object.keys(MolecularSurfaceVisuals).map(name => [name, name] as [MolecularSurfaceVisualName, string])
+
+export const MolecularSurfaceParams = {
+    ...GaussianSurfaceParams,
+    ...GaussianWireframeParams,
+    ...GaussianDensityVolumeParams,
+    colorTheme: PD.Mapped('polymer-index', BuiltInColorThemeOptions, getBuiltInColorThemeParams),
+    visuals: PD.MultiSelect<MolecularSurfaceVisualName>(['gaussian-surface'], MolecularSurfaceVisualOptions),
+}
+PD.getDefaultValues(MolecularSurfaceParams).colorTheme.name
+export type MolecularSurfaceParams = typeof MolecularSurfaceParams
+export function getMolecularSurfaceParams(ctx: ThemeRegistryContext, structure: Structure) {
+    return PD.clone(MolecularSurfaceParams)
+}
+
+export type MolecularSurfaceRepresentation = StructureRepresentation<MolecularSurfaceParams>
+export function MolecularSurfaceRepresentation(getParams: RepresentationParamsGetter<Structure, MolecularSurfaceParams>): MolecularSurfaceRepresentation {
+    return Representation.createMulti('Molecular Surface', getParams, MolecularSurfaceVisuals as unknown as Representation.Def<Structure, MolecularSurfaceParams>)
+}
+
+export const MolecularSurfaceRepresentationProvider: StructureRepresentationProvider<MolecularSurfaceParams> = {
+    label: 'Molecular Surface',
+    description: 'Displays a gaussian molecular surface.',
+    factory: MolecularSurfaceRepresentation,
+    getParams: getMolecularSurfaceParams,
+    defaultValues: PD.getDefaultValues(MolecularSurfaceParams)
+}
+
+
 
 // export const MolecularSurfaceParams = {
 //     ...GaussianSurfaceParams,