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Commit b95e47ce authored by Alexander Rose's avatar Alexander Rose
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wip, register ball-and-stick

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package-lock.json
+392 B (+0%)
View file @ b95e47ce
File suppressed by a .gitattributes entry or the file's encoding is unsupported.
src/apps/canvas/structure-view.ts
+ 3
− 3
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......@@ -58,10 +58,10 @@ interface StructureViewProps {
export async function StructureView(app: App, canvas3d: Canvas3D, models: ReadonlyArray<Model>, props: StructureViewProps = {}): Promise<StructureView> {
const active: { [k: string]: boolean } = {
cartoon: true,
'cartoon': true,
'ball-and-stick': true,
// point: false,
// surface: false,
// ballAndStick: false,
// carbohydrate: false,
// spacefill: false,
// distanceRestraint: false,
......@@ -197,7 +197,7 @@ export async function StructureView(app: App, canvas3d: Canvas3D, models: Readon
if (structureRepresentations[k]) {
repr = structureRepresentations[k]
} else {
repr = app.structureRepresentationRegistry.create('cartoon', app.reprCtx, structure)
repr = app.structureRepresentationRegistry.create(k, app.reprCtx, structure)
structureRepresentations[k] = repr
}
await app.runTask(repr.createOrUpdate(app.reprCtx, {}, {}, structure).run(
......
src/mol-repr/structure/registry.ts
+ 2
− 0
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......@@ -7,6 +7,7 @@
import { Structure } from 'mol-model/structure';
import { RepresentationProvider, RepresentationRegistry } from '../representation';
import { CartoonRepresentationProvider } from './representation/cartoon';
import { BallAndStickRepresentationProvider } from './representation/ball-and-stick';
export class StructureRepresentationRegistry extends RepresentationRegistry<Structure> {
constructor() {
......@@ -20,6 +21,7 @@ export class StructureRepresentationRegistry extends RepresentationRegistry<Stru
export const BuiltInStructureRepresentations = {
'cartoon': CartoonRepresentationProvider,
'ball-and-stick': BallAndStickRepresentationProvider,
}
export type BuiltInStructureRepresentationsName = keyof typeof BuiltInStructureRepresentations
export const BuiltInStructureRepresentationsNames = Object.keys(BuiltInStructureRepresentations)
......
src/mol-repr/structure/representation/ball-and-stick.ts
+ 49
− 34
View file @ b95e47ce
// /**
// * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
// *
// * @author Alexander Rose <alexander.rose@weirdbyte.de>
// */
/**
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
// import { ElementSphereVisual, ElementSphereParams } from '../visual/element-sphere';
// import { IntraUnitLinkVisual, IntraUnitLinkParams } from '../visual/intra-unit-link-cylinder';
// import { InterUnitLinkVisual, InterUnitLinkParams } from '../visual/inter-unit-link-cylinder';
// import { ParamDefinition as PD } from 'mol-util/param-definition';
// import { UnitsRepresentation } from '../units-representation';
// import { ComplexRepresentation } from '../complex-representation';
// import { StructureRepresentation } from '../representation';
// import { Representation } from 'mol-repr/representation';
// import { ThemeRegistryContext } from 'mol-theme/theme';
// import { Structure } from 'mol-model/structure';
import { ElementSphereVisual, ElementSphereParams, ElementSphereProps } from '../visual/element-sphere';
import { IntraUnitLinkVisual, IntraUnitLinkParams } from '../visual/intra-unit-link-cylinder';
import { InterUnitLinkVisual, InterUnitLinkParams, InterUnitLinkProps } from '../visual/inter-unit-link-cylinder';
import { ParamDefinition as PD } from 'mol-util/param-definition';
import { UnitsRepresentation } from '../units-representation';
import { ComplexRepresentation } from '../complex-representation';
import { StructureRepresentation, StructureRepresentationProvider } from '../representation';
import { Representation } from 'mol-repr/representation';
import { ThemeRegistryContext } from 'mol-theme/theme';
import { Structure } from 'mol-model/structure';
import { IntraUnitLinkProps } from '../visual/polymer-gap-cylinder';
import { BuiltInSizeThemeName, BuiltInSizeThemeOptions } from 'mol-theme/size';
import { BuiltInColorThemeName, BuiltInColorThemeOptions } from 'mol-theme/color';
import { UnitKind, UnitKindOptions } from '../visual/util/common';
// export const BallAndStickParams = {
// ...ElementSphereParams,
// ...IntraUnitLinkParams,
// ...InterUnitLinkParams,
// // TODO
// // unitKinds: PD.MultiSelect<UnitKind>('Unit Kind', '', ['atomic'], UnitKindOptions),
// }
// export function getBallAndStickParams(ctx: ThemeRegistryContext, structure: Structure) {
// return BallAndStickParams // TODO return copy
// }
// export type BallAndStickProps = PD.DefaultValues<typeof BallAndStickParams>
const BallAndStickVisuals = {
'element-sphere': (defaultProps: ElementSphereProps) => UnitsRepresentation('Element sphere mesh', defaultProps, ElementSphereVisual),
'intra-link': (defaultProps: IntraUnitLinkProps) => UnitsRepresentation('Intra-unit link cylinder', defaultProps, IntraUnitLinkVisual),
'inter-link': (defaultProps: InterUnitLinkProps) => ComplexRepresentation('Inter-unit link cylinder', defaultProps, InterUnitLinkVisual),
}
type BallAndStickVisualName = keyof typeof BallAndStickVisuals
const BallAndStickVisualOptions = Object.keys(BallAndStickVisuals).map(name => [name, name] as [BallAndStickVisualName, string])
// export type BallAndStickRepresentation = StructureRepresentation<BallAndStickProps>
export const BallAndStickParams = {
...ElementSphereParams,
...IntraUnitLinkParams,
...InterUnitLinkParams,
unitKinds: PD.MultiSelect<UnitKind>('Unit Kind', '', ['atomic'], UnitKindOptions),
sizeFactor: PD.Numeric('Size Factor', '', 0.2, 0.01, 10, 0.01),
sizeTheme: PD.Select<BuiltInSizeThemeName>('Size Theme', '', 'uniform', BuiltInSizeThemeOptions),
colorTheme: PD.Select<BuiltInColorThemeName>('Color Theme', '', 'polymer-index', BuiltInColorThemeOptions),
visuals: PD.MultiSelect<BallAndStickVisualName>('Visuals', '', ['element-sphere', 'intra-link', 'inter-link'], BallAndStickVisualOptions),
}
export function getBallAndStickParams(ctx: ThemeRegistryContext, structure: Structure) {
return BallAndStickParams // TODO return copy
}
export type BallAndStickProps = PD.DefaultValues<typeof BallAndStickParams>
// export function BallAndStickRepresentation(defaultProps: BallAndStickProps): BallAndStickRepresentation {
// return Representation.createMulti('Ball & Stick', defaultProps, [
// UnitsRepresentation('Element sphere mesh', defaultProps, ElementSphereVisual),
// UnitsRepresentation('Intra-unit link cylinder', defaultProps, IntraUnitLinkVisual),
// ComplexRepresentation('Inter-unit link cylinder', defaultProps, InterUnitLinkVisual)
// ])
// }
\ No newline at end of file
export type BallAndStickRepresentation = StructureRepresentation<BallAndStickProps>
export function BallAndStickRepresentation(defaultProps: BallAndStickProps): BallAndStickRepresentation {
return Representation.createMulti('Ball & Stick', defaultProps, BallAndStickVisuals as unknown as Representation.Def<BallAndStickProps>)
}
export const BallAndStickRepresentationProvider: StructureRepresentationProvider<typeof BallAndStickParams> = {
factory: BallAndStickRepresentation, params: getBallAndStickParams
}
\ No newline at end of file
src/mol-repr/structure/visual/element-sphere.ts
+ 3
− 4
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......@@ -10,13 +10,12 @@ import { VisualUpdateState } from '../../util';
import { createElementSphereMesh, markElement, getElementLoci, StructureElementIterator } from './util/element';
import { UnitsMeshVisual, UnitsMeshParams } from '../units-visual';
import { ParamDefinition as PD } from 'mol-util/param-definition';
import { BuiltInSizeThemeName, BuiltInSizeThemeOptions } from 'mol-theme/size';
export const ElementSphereParams = {
...UnitsMeshParams,
// TODO
// sizeTheme: PD.Select<SizeThemeName>('Size Theme', '', 'physical', SizeThemeOptions),
// sizeValue: PD.Numeric('Size Value', '', 0.2, 0, 10, 0.1),
// sizeFactor: PD.Numeric('Size Factor', '', 1, 0, 10, 0.1),
sizeTheme: PD.Select<BuiltInSizeThemeName>('Size Theme', '', 'physical', BuiltInSizeThemeOptions),
sizeFactor: PD.Numeric('Size Factor', '', 1, 0, 10, 0.1),
detail: PD.Numeric('Sphere Detail', '', 0, 0, 3, 1),
}
export const DefaultElementSphereProps = PD.getDefaultValues(ElementSphereParams)
......
src/mol-repr/structure/visual/intra-unit-link-cylinder.ts
+ 4
− 6
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......@@ -20,7 +20,7 @@ import { PickingId } from 'mol-geo/geometry/picking';
import { VisualContext } from 'mol-repr/representation';
import { Theme } from 'mol-theme/theme';
async function createIntraUnitLinkCylinderMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: LinkCylinderProps, mesh?: Mesh) {
async function createIntraUnitLinkCylinderMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: IntraUnitLinkProps, mesh?: Mesh) {
if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh)
const location = StructureElement.create(unit)
......@@ -29,6 +29,7 @@ async function createIntraUnitLinkCylinderMesh(ctx: VisualContext, unit: Unit, s
const links = unit.links
const { edgeCount, a, b, edgeProps, offset } = links
const { order: _order, flags: _flags } = edgeProps
const { sizeFactor } = props
if (!edgeCount) return Mesh.createEmpty(mesh)
......@@ -56,7 +57,7 @@ async function createIntraUnitLinkCylinderMesh(ctx: VisualContext, unit: Unit, s
flags: (edgeIndex: number) => BitFlags.create(_flags[edgeIndex]),
radius: (edgeIndex: number) => {
location.element = elements[a[edgeIndex]]
return theme.size.size(location)
return theme.size.size(location) * sizeFactor
}
}
......@@ -66,10 +67,7 @@ async function createIntraUnitLinkCylinderMesh(ctx: VisualContext, unit: Unit, s
export const IntraUnitLinkParams = {
...UnitsMeshParams,
...LinkCylinderParams,
// TODO
// sizeTheme: PD.Select<SizeThemeName>('Size Theme', '', 'physical', SizeThemeOptions),
// sizeValue: PD.Numeric('Size Value', '', 0.2, 0, 10, 0.1),
// sizeFactor: PD.Numeric('Size Factor', '', 1, 0, 10, 0.1),
sizeFactor: PD.Numeric('Size Factor', '', 0.2, 0, 10, 0.01),
}
export const DefaultIntraUnitLinkProps = PD.getDefaultValues(IntraUnitLinkParams)
export type IntraUnitLinkProps = typeof DefaultIntraUnitLinkProps
......
src/mol-repr/structure/visual/util/element.ts
+ 3
− 2
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......@@ -20,10 +20,11 @@ import { StructureGroup } from 'mol-repr/structure/units-visual';
export interface ElementSphereMeshProps {
detail: number,
sizeFactor: number
}
export async function createElementSphereMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: ElementSphereMeshProps, mesh?: Mesh) {
const { detail } = props
const { detail, sizeFactor } = props
const { elements } = unit;
const elementCount = elements.length;
......@@ -40,7 +41,7 @@ export async function createElementSphereMesh(ctx: VisualContext, unit: Unit, st
pos(elements[i], v)
meshBuilder.setGroup(i)
addSphere(meshBuilder, v, theme.size.size(l), detail)
addSphere(meshBuilder, v, theme.size.size(l) * sizeFactor, detail)
if (i % 10000 === 0 && ctx.runtime.shouldUpdate) {
await ctx.runtime.update({ message: 'Sphere mesh', current: i, max: elementCount });
......
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