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/**
* 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']
});
}
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: 0.2} )]
});
}
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 };
}
register(ref: string): void {
// this.ref = ref;
this.subscribeObservable(this.plugin.events.canvas3d.click, ({ current, buttons }) => {
if (buttons !== ButtonsType.Flag.Secondary) 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
});