/** * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal <david.sehnal@gmail.com> */ import { Structure, StructureElement } from 'mol-model/structure'; import { PluginBehavior } from 'mol-plugin/behavior'; import { PluginCommands } from 'mol-plugin/command'; import { PluginContext } from 'mol-plugin/context'; import { PluginStateObject } from 'mol-plugin/state/objects'; import { StateTransforms } from 'mol-plugin/state/transforms'; import { StructureRepresentation3DHelpers } from 'mol-plugin/state/transforms/representation'; import { BuiltInStructureRepresentations } from 'mol-repr/structure/registry'; import { MolScriptBuilder as MS } from 'mol-script/language/builder'; import { StateObjectCell, StateSelection } from 'mol-state'; import { BuiltInColorThemes } from 'mol-theme/color'; import { BuiltInSizeThemes } from 'mol-theme/size'; import { ColorNames } from 'mol-util/color/tables'; import { ButtonsType } from 'mol-util/input/input-observer'; type Params = { } enum Tags { Group = 'structure-interaction-group', ResidueSel = 'structure-interaction-residue-sel', ResidueRepr = 'structure-interaction-residue-repr', SurrSel = 'structure-interaction-surr-sel', SurrRepr = 'structure-interaction-surr-repr' } const TagSet: Set<Tags> = new Set([Tags.Group, Tags.ResidueSel, Tags.ResidueRepr, Tags.SurrSel, Tags.SurrRepr]) export class StructureRepresentationInteractionBehavior extends PluginBehavior.WithSubscribers<Params> { private createResVisualParams(s: Structure) { return StructureRepresentation3DHelpers.createParams(this.plugin, s, { repr: BuiltInStructureRepresentations['ball-and-stick'], size: [BuiltInSizeThemes.uniform, () => ({ value: 0.85 } )] }); } private createSurVisualParams(s: Structure) { return StructureRepresentation3DHelpers.createParams(this.plugin, s, { repr: BuiltInStructureRepresentations['ball-and-stick'], color: [BuiltInColorThemes.uniform, () => ({ value: ColorNames.gray })], size: [BuiltInSizeThemes.uniform, () => ({ value: 0.33 } )] }); } private ensureShape(cell: StateObjectCell<PluginStateObject.Molecule.Structure>) { const state = this.plugin.state.dataState, tree = state.tree; const builder = state.build(); const refs = StateSelection.findUniqueTagsInSubtree(tree, cell.transform.ref, TagSet); if (!refs['structure-interaction-group']) { refs['structure-interaction-group'] = builder.to(cell.transform.ref).group(StateTransforms.Misc.CreateGroup, { label: 'Current Interaction' }, { props: { tag: Tags.Group } }).ref; } // Selections if (!refs[Tags.ResidueSel]) { refs[Tags.ResidueSel] = builder.to(refs['structure-interaction-group']).apply(StateTransforms.Model.StructureSelection, { query: { } as any, label: 'Residue' }, { props: { tag: Tags.ResidueSel } }).ref; } if (!refs[Tags.SurrSel]) { refs[Tags.SurrSel] = builder.to(refs['structure-interaction-group']).apply(StateTransforms.Model.StructureSelection, { query: { } as any, label: 'Surroundings' }, { props: { tag: Tags.SurrSel } }).ref; } // Representations // TODO: ability to customize how it looks in the behavior params if (!refs[Tags.ResidueRepr]) { refs[Tags.ResidueRepr] = builder.to(refs['structure-interaction-residue-sel']!).apply(StateTransforms.Representation.StructureRepresentation3D, this.createResVisualParams(cell.obj!.data), { props: { tag: Tags.ResidueRepr } }).ref; } if (!refs[Tags.SurrRepr]) { refs[Tags.SurrRepr] = builder.to(refs['structure-interaction-surr-sel']!).apply(StateTransforms.Representation.StructureRepresentation3D, this.createSurVisualParams(cell.obj!.data), { props: { tag: Tags.SurrRepr } }).ref; } return { state, builder, refs }; } private clear() { const state = this.plugin.state.dataState; const groups = state.select(StateSelection.Generators.root.subtree().filter(o => o.transform.props.tag === Tags.Group)); if (groups.length === 0) return; const update = state.build(); const query = MS.struct.generator.empty(); for (const g of groups) { // TODO: update props of the group node to ghost const res = StateSelection.findTagInSubtree(state.tree, g.transform.ref, Tags.ResidueSel); const surr = StateSelection.findTagInSubtree(state.tree, g.transform.ref, Tags.SurrSel); if (res) update.to(res).update(StateTransforms.Model.StructureSelection, old => ({ ...old, query })); if (surr) update.to(surr).update(StateTransforms.Model.StructureSelection, old => ({ ...old, query })); // update.delete(g.transform.ref); } PluginCommands.State.Update.dispatch(this.plugin, { state, tree: update, options: { doNotLogTiming: true, doNotUpdateCurrent: true } }); } register(ref: string): void { // this.ref = ref; this.subscribeObservable(this.plugin.behaviors.canvas3d.click, ({ current, buttons, modifiers }) => { if (buttons !== ButtonsType.Flag.Secondary) return; if (current.loci.kind === 'empty-loci') { if (modifiers.control && buttons === ButtonsType.Flag.Secondary) { this.clear(); return; } } // TODO: support link loci as well? if (!StructureElement.isLoci(current.loci)) return; const parent = this.plugin.helpers.substructureParent.get(current.loci.structure); if (!parent || !parent.obj) return; const core = MS.struct.modifier.wholeResidues([ StructureElement.Loci.toScriptExpression(current.loci) ]); const surroundings = MS.struct.modifier.exceptBy({ 0: MS.struct.modifier.includeSurroundings({ 0: core, radius: 5, 'as-whole-residues': true }), by: core }); const { state, builder, refs } = this.ensureShape(parent); builder.to(refs[Tags.ResidueSel]!).update(StateTransforms.Model.StructureSelection, old => ({ ...old, query: core })); builder.to(refs[Tags.SurrSel]!).update(StateTransforms.Model.StructureSelection, old => ({ ...old, query: surroundings })); PluginCommands.State.Update.dispatch(this.plugin, { state, tree: builder, options: { doNotLogTiming: true, doNotUpdateCurrent: true } }); }); } async update(params: Params) { return false; } constructor(public plugin: PluginContext) { super(plugin); } } export const StructureRepresentationInteraction = PluginBehavior.create({ name: 'create-structure-representation-interaction', display: { name: 'Structure Representation Interaction' }, category: 'interaction', ctor: StructureRepresentationInteractionBehavior });