/** * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import * as React from 'react'; import { PluginUIComponent } from '../../mol-plugin-ui/base'; import { Viewport, ViewportControls } from '../../mol-plugin-ui/viewport'; import { BackgroundTaskProgress } from '../../mol-plugin-ui/task'; import { LociLabels } from '../../mol-plugin-ui/controls'; import { Toasts } from '../../mol-plugin-ui/toast'; import { Button } from '../../mol-plugin-ui/controls/common'; import { StructureRepresentationPresetProvider, presetStaticComponent } from '../../mol-plugin-state/builder/structure/representation-preset'; import { StateObjectRef } from '../../mol-state'; import { StructureSelectionQueries, StructureSelectionQuery } from '../../mol-plugin-state/helpers/structure-selection-query'; import { MolScriptBuilder as MS } from '../../mol-script/language/builder'; import { InteractionsRepresentationProvider } from '../../mol-model-props/computed/representations/interactions'; import { InteractionTypeColorThemeProvider } from '../../mol-model-props/computed/themes/interaction-type'; import { compile } from '../../mol-script/runtime/query/compiler'; import { StructureSelection, QueryContext, Structure } from '../../mol-model/structure'; import { PluginCommands } from '../../mol-plugin/commands'; import { PluginContext } from '../../mol-plugin/context'; function shinyStyle(plugin: PluginContext) { return PluginCommands.Canvas3D.SetSettings(plugin, { settings: { renderer: { ...plugin.canvas3d!.props.renderer, style: { name: 'plastic', params: {} }, }, postprocessing: { ...plugin.canvas3d!.props.postprocessing, occlusion: { name: 'off', params: {} }, outline: { name: 'off', params: {} } } } }); } function occlusionStyle(plugin: PluginContext) { return PluginCommands.Canvas3D.SetSettings(plugin, { settings: { renderer: { ...plugin.canvas3d!.props.renderer, style: { name: 'flat', params: {} } }, postprocessing: { ...plugin.canvas3d!.props.postprocessing, occlusion: { name: 'on', params: { kernelSize: 8, bias: 0.8, radius: 64 } }, outline: { name: 'on', params: { scale: 1.0, threshold: 0.8 } } } } }); } 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, }; 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, color } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.26 }, color }, { tag: 'ligand' }), polymer: builder.buildRepresentation(update, components.polymer, { type: 'cartoon', typeParams: { ...typeParams }, color }, { 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 = { all: await presetStaticComponent(plugin, structureCell, 'all') }; const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { all: builder.buildRepresentation(update, components.all, { type: 'spacefill', typeParams: { ...typeParams }, color: 'illustrative' }, { tag: 'all' }), }; await update.commit({ revertOnError: true }); await occlusionStyle(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, sizeFactor: 0.26 }, color: 'partial-charge' }, { tag: 'ligand' }), surroundings: builder.buildRepresentation(update, components.surroundings, { type: 'molecular-surface', typeParams: { ...typeParams, 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' }); const compiled = compile(StructureSelectionQueries.ligand.expression); const result = compiled(new QueryContext(structure)); const selection = StructureSelection.unionStructure(result); plugin.managers.camera.focusLoci(Structure.toStructureElementLoci(selection)); 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'), selection: await plugin.builders.structure.tryCreateComponentFromSelection(structureCell, ligandPlusSurroundings, `selection`) }; const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params); const representations = { ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.26 }, color: 'partial-charge' }, { tag: 'ligand' }), ballAndStick: builder.buildRepresentation(update, components.selection, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.1, sizeAspectRatio: 1 }, color: 'partial-charge' }, { tag: 'ball-and-stick' }), interactions: builder.buildRepresentation(update, components.selection, { type: InteractionsRepresentationProvider, typeParams: { ...typeParams }, color: InteractionTypeColorThemeProvider }, { tag: 'interactions' }), }; await update.commit({ revertOnError: true }); await shinyStyle(plugin); plugin.managers.interactivity.setProps({ granularity: 'element' }); const compiled = compile(StructureSelectionQueries.ligand.expression); const result = compiled(new QueryContext(structure)); const selection = StructureSelection.unionStructure(result); plugin.managers.camera.focusLoci(Structure.toStructureElementLoci(selection)); return { components, representations }; } }); export class ViewportComponent extends PluginUIComponent { structurePreset = () => { this.plugin.managers.structure.component.applyPreset( this.plugin.managers.structure.hierarchy.selection.structures, StructurePreset ); } illustrativePreset = () => { this.plugin.managers.structure.component.applyPreset( this.plugin.managers.structure.hierarchy.selection.structures, IllustrativePreset ); } pocketPreset = () => { this.plugin.managers.structure.component.applyPreset( this.plugin.managers.structure.hierarchy.selection.structures, PocketPreset ); } interactionsPreset = () => { this.plugin.managers.structure.component.applyPreset( this.plugin.managers.structure.hierarchy.selection.structures, InteractionsPreset ); } render() { const VPControls = this.plugin.spec.components?.viewport?.controls || ViewportControls; return <>
; } }