/** * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { InteractionsRepresentationProvider } from '../../mol-model-props/computed/representations/interactions'; import { InteractionTypeColorThemeProvider } from '../../mol-model-props/computed/themes/interaction-type'; import { presetStaticComponent, StructureRepresentationPresetProvider } from '../../mol-plugin-state/builder/structure/representation-preset'; import { StructureSelectionQueries, StructureSelectionQuery } from '../../mol-plugin-state/helpers/structure-selection-query'; import { StructureRef } from '../../mol-plugin-state/manager/structure/hierarchy-state'; import { PluginUIComponent } from '../../mol-plugin-ui/base'; import { LociLabels } from '../../mol-plugin-ui/controls'; import { Button } from '../../mol-plugin-ui/controls/common'; import { BackgroundTaskProgress } from '../../mol-plugin-ui/task'; import { Toasts } from '../../mol-plugin-ui/toast'; import { Viewport, ViewportControls } from '../../mol-plugin-ui/viewport'; import { PluginCommands } from '../../mol-plugin/commands'; import { PluginConfig } from '../../mol-plugin/config'; import { PluginContext } from '../../mol-plugin/context'; import { MolScriptBuilder as MS } from '../../mol-script/language/builder'; import { StateObjectRef } from '../../mol-state'; import { Color } from '../../mol-util/color'; import { Material } from '../../mol-util/material'; function shinyStyle(plugin: PluginContext) { return PluginCommands.Canvas3D.SetSettings(plugin, { settings: { renderer: { ...plugin.canvas3d!.props.renderer, }, postprocessing: { ...plugin.canvas3d!.props.postprocessing, occlusion: { name: 'off', params: {} }, shadow: { name: 'off', params: {} }, outline: { name: 'off', params: {} }, } } }); } function occlusionStyle(plugin: PluginContext) { return PluginCommands.Canvas3D.SetSettings(plugin, { settings: { renderer: { ...plugin.canvas3d!.props.renderer, }, postprocessing: { ...plugin.canvas3d!.props.postprocessing, occlusion: { name: 'on', params: { bias: 0.8, blurKernelSize: 15, radius: 5, samples: 32, resolutionScale: 1, } }, outline: { name: 'on', params: { scale: 1.0, threshold: 0.33, color: Color(0x0000), } }, shadow: { name: 'off', params: {} }, } } }); } const ligandPlusSurroundings = StructureSelectionQuery('Surrounding Residues (5 \u212B) of Ligand plus Ligand itself', MS.struct.modifier.union([ MS.struct.modifier.includeSurroundings({ 0: StructureSelectionQueries.ligand.expression, radius: 5, 'as-whole-residues': true }) ])); const ligandSurroundings = StructureSelectionQuery('Surrounding Residues (5 \u212B) of Ligand', MS.struct.modifier.union([ MS.struct.modifier.exceptBy({ 0: ligandPlusSurroundings.expression, by: StructureSelectionQueries.ligand.expression }) ])); const PresetParams = { ...StructureRepresentationPresetProvider.CommonParams, }; const CustomMaterial = Material({ roughness: 0.2, metalness: 0 }); export const StructurePreset = StructureRepresentationPresetProvider({ id: 'preset-structure', display: { name: 'Structure' }, params: () => PresetParams, async apply(ref, params, plugin) { const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref); if (!structureCell) return {}; const components = { ligand: await presetStaticComponent(plugin, structureCell, 'ligand'), polymer: await presetStaticComponent(plugin, structureCell, 'polymer'), }; const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.35 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }), polymer: builder.buildRepresentation(update, components.polymer, { type: 'cartoon', typeParams: { ...typeParams, material: CustomMaterial }, color: 'chain-id', colorParams: { palette: (plugin.customState as any).colorPalette } }, { tag: 'polymer' }), }; await update.commit({ revertOnError: true }); await shinyStyle(plugin); plugin.managers.interactivity.setProps({ granularity: 'residue' }); return { components, representations }; } }); export const IllustrativePreset = StructureRepresentationPresetProvider({ id: 'preset-illustrative', display: { name: 'Illustrative' }, params: () => PresetParams, async apply(ref, params, plugin) { const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref); if (!structureCell) return {}; const components = { ligand: await presetStaticComponent(plugin, structureCell, 'ligand'), polymer: await presetStaticComponent(plugin, structureCell, 'polymer'), }; const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { ligand: builder.buildRepresentation(update, components.ligand, { type: 'spacefill', typeParams: { ...typeParams, ignoreLight: true }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }), polymer: builder.buildRepresentation(update, components.polymer, { type: 'spacefill', typeParams: { ...typeParams, ignoreLight: true }, color: 'illustrative', colorParams: { palette: (plugin.customState as any).colorPalette } }, { tag: 'polymer' }), }; await update.commit({ revertOnError: true }); await occlusionStyle(plugin); plugin.managers.interactivity.setProps({ granularity: 'residue' }); return { components, representations }; } }); const SurfacePreset = StructureRepresentationPresetProvider({ id: 'preset-surface', display: { name: 'Surface' }, params: () => PresetParams, async apply(ref, params, plugin) { const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref); const structure = structureCell?.obj?.data; if (!structureCell || !structure) return {}; const components = { ligand: await presetStaticComponent(plugin, structureCell, 'ligand'), polymer: await presetStaticComponent(plugin, structureCell, 'polymer'), }; const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.26 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }), polymer: builder.buildRepresentation(update, components.polymer, { type: 'molecular-surface', typeParams: { ...typeParams, material: CustomMaterial, quality: 'custom', resolution: 0.5, doubleSided: true }, color: 'partial-charge' }, { tag: 'polymer' }), }; await update.commit({ revertOnError: true }); await shinyStyle(plugin); plugin.managers.interactivity.setProps({ granularity: 'residue' }); return { components, representations }; } }); const PocketPreset = StructureRepresentationPresetProvider({ id: 'preset-pocket', display: { name: 'Pocket' }, params: () => PresetParams, async apply(ref, params, plugin) { const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref); const structure = structureCell?.obj?.data; if (!structureCell || !structure) return {}; const components = { ligand: await presetStaticComponent(plugin, structureCell, 'ligand'), surroundings: await plugin.builders.structure.tryCreateComponentFromSelection(structureCell, ligandSurroundings, `surroundings`), }; const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.26 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }), surroundings: builder.buildRepresentation(update, components.surroundings, { type: 'molecular-surface', typeParams: { ...typeParams, material: CustomMaterial, includeParent: true, quality: 'custom', resolution: 0.2, doubleSided: true }, color: 'partial-charge' }, { tag: 'surroundings' }), }; await update.commit({ revertOnError: true }); await shinyStyle(plugin); plugin.managers.interactivity.setProps({ granularity: 'element' }); return { components, representations }; } }); const InteractionsPreset = StructureRepresentationPresetProvider({ id: 'preset-interactions', display: { name: 'Interactions' }, params: () => PresetParams, async apply(ref, params, plugin) { const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref); const structure = structureCell?.obj?.data; if (!structureCell || !structure) return {}; const components = { ligand: await presetStaticComponent(plugin, structureCell, 'ligand'), surroundings: await plugin.builders.structure.tryCreateComponentFromSelection(structureCell, ligandSurroundings, `surroundings`), interactions: await presetStaticComponent(plugin, structureCell, 'ligand'), }; const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.3 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }), ballAndStick: builder.buildRepresentation(update, components.surroundings, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.1, sizeAspectRatio: 1 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ball-and-stick' }), interactions: builder.buildRepresentation(update, components.interactions, { type: InteractionsRepresentationProvider, typeParams: { ...typeParams, material: CustomMaterial, includeParent: true, parentDisplay: 'between' }, color: InteractionTypeColorThemeProvider }, { tag: 'interactions' }), label: builder.buildRepresentation(update, components.surroundings, { type: 'label', typeParams: { ...typeParams, material: CustomMaterial, background: false, borderWidth: 0.1 }, color: 'uniform', colorParams: { value: Color(0x000000) } }, { tag: 'label' }), }; await update.commit({ revertOnError: true }); await shinyStyle(plugin); plugin.managers.interactivity.setProps({ granularity: 'element' }); return { components, representations }; } }); export const ShowButtons = PluginConfig.item('showButtons', true); export class ViewportComponent extends PluginUIComponent { async _set(structures: readonly StructureRef[], preset: StructureRepresentationPresetProvider) { await this.plugin.managers.structure.component.clear(structures); await this.plugin.managers.structure.component.applyPreset(structures, preset); } set = async (preset: StructureRepresentationPresetProvider) => { await this._set(this.plugin.managers.structure.hierarchy.selection.structures, preset); }; structurePreset = () => this.set(StructurePreset); illustrativePreset = () => this.set(IllustrativePreset); surfacePreset = () => this.set(SurfacePreset); pocketPreset = () => this.set(PocketPreset); interactionsPreset = () => this.set(InteractionsPreset); get showButtons() { return this.plugin.config.get(ShowButtons); } render() { const VPControls = this.plugin.spec.components?.viewport?.controls || ViewportControls; return <> {this.showButtons &&
{/*
*/}
}
; } }