/** * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose * @author Sebastian Bittrich */ import { ParamDefinition as PD } from '../../mol-util/param-definition'; import { StructureRepresentationPresetProvider, PresetStructureRepresentations } from '../../mol-plugin-state/builder/structure/representation-preset'; import { MembraneOrientationProvider, MembraneOrientation } from './prop'; import { StateObjectRef, StateTransformer, StateTransform } from '../../mol-state'; import { Task } from '../../mol-task'; import { PluginBehavior } from '../../mol-plugin/behavior'; import { MembraneOrientationRepresentationProvider, MembraneOrientationParams, MembraneOrientationRepresentation } from './representation'; import { HydrophobicityColorThemeProvider } from '../../mol-theme/color/hydrophobicity'; import { PluginStateObject, PluginStateTransform } from '../../mol-plugin-state/objects'; import { PluginContext } from '../../mol-plugin/context'; import { DefaultQueryRuntimeTable } from '../../mol-script/runtime/query/compiler'; import { StructureSelectionQuery, StructureSelectionCategory } from '../../mol-plugin-state/helpers/structure-selection-query'; import { MolScriptBuilder as MS } from '../../mol-script/language/builder'; import { GenericRepresentationRef } from '../../mol-plugin-state/manager/structure/hierarchy-state'; const Tag = MembraneOrientation.Tag; export const ANVILMembraneOrientation = PluginBehavior.create<{ autoAttach: boolean }>({ name: 'anvil-membrane-orientation-prop', category: 'custom-props', display: { name: 'Membrane Orientation', description: 'Data calculated with ANVIL algorithm.' }, ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean }> { private provider = MembraneOrientationProvider; register(): void { DefaultQueryRuntimeTable.addCustomProp(this.provider.descriptor); this.ctx.customStructureProperties.register(this.provider, this.params.autoAttach); this.ctx.representation.structure.registry.add(MembraneOrientationRepresentationProvider); this.ctx.query.structure.registry.add(isTransmembrane); this.ctx.genericRepresentationControls.set(Tag.Representation, selection => { const refs: GenericRepresentationRef[] = []; selection.structures.forEach(structure => { const memRepr = structure.genericRepresentations?.filter(r => r.cell.transform.transformer.id === MembraneOrientation3D.id)[0]; if (memRepr) refs.push(memRepr); }); return [refs, 'Membrane Orientation']; }); this.ctx.builders.structure.representation.registerPreset(MembraneOrientationPreset); } update(p: { autoAttach: boolean }) { const updated = this.params.autoAttach !== p.autoAttach; this.params.autoAttach = p.autoAttach; this.ctx.customStructureProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach); return updated; } unregister() { DefaultQueryRuntimeTable.removeCustomProp(this.provider.descriptor); this.ctx.customStructureProperties.unregister(this.provider.descriptor.name); this.ctx.representation.structure.registry.remove(MembraneOrientationRepresentationProvider); this.ctx.query.structure.registry.remove(isTransmembrane); this.ctx.genericRepresentationControls.delete(Tag.Representation); this.ctx.builders.structure.representation.unregisterPreset(MembraneOrientationPreset); } }, params: () => ({ autoAttach: PD.Boolean(false) }) }); // export const isTransmembrane = StructureSelectionQuery('Residues Embedded in Membrane', MS.struct.modifier.union([ MS.struct.modifier.wholeResidues([ MS.struct.modifier.union([ MS.struct.generator.atomGroups({ 'chain-test': MS.core.rel.eq([MS.ammp('objectPrimitive'), 'atomistic']), 'atom-test': MembraneOrientation.symbols.isTransmembrane.symbol(), }) ]) ]) ]), { description: 'Select residues that are embedded between the membrane layers.', category: StructureSelectionCategory.Residue, ensureCustomProperties: (ctx, structure) => { return MembraneOrientationProvider.attach(ctx, structure); } }); // export { MembraneOrientation3D }; type MembraneOrientation3D = typeof MembraneOrientation3D const MembraneOrientation3D = PluginStateTransform.BuiltIn({ name: 'membrane-orientation-3d', display: { name: 'Membrane Orientation', description: 'Membrane Orientation planes and rims. Data calculated with ANVIL algorithm.' }, from: PluginStateObject.Molecule.Structure, to: PluginStateObject.Shape.Representation3D, params: (a) => { return { ...MembraneOrientationParams, }; } })({ canAutoUpdate({ oldParams, newParams }) { return true; }, apply({ a, params }, plugin: PluginContext) { return Task.create('Membrane Orientation', async ctx => { await MembraneOrientationProvider.attach({ runtime: ctx, assetManager: plugin.managers.asset }, a.data); const repr = MembraneOrientationRepresentation({ webgl: plugin.canvas3d?.webgl, ...plugin.representation.structure.themes }, () => MembraneOrientationParams); await repr.createOrUpdate(params, a.data).runInContext(ctx); return new PluginStateObject.Shape.Representation3D({ repr, sourceData: a.data }, { label: 'Membrane Orientation' }); }); }, update({ a, b, newParams }, plugin: PluginContext) { return Task.create('Membrane Orientation', async ctx => { await MembraneOrientationProvider.attach({ runtime: ctx, assetManager: plugin.managers.asset }, a.data); const props = { ...b.data.repr.props, ...newParams }; await b.data.repr.createOrUpdate(props, a.data).runInContext(ctx); b.data.sourceData = a.data; return StateTransformer.UpdateResult.Updated; }); }, isApplicable(a) { return MembraneOrientationProvider.isApplicable(a.data); } }); export const MembraneOrientationPreset = StructureRepresentationPresetProvider({ id: 'preset-membrane-orientation', display: { name: 'Membrane Orientation', group: 'Annotation', description: 'Shows orientation of membrane layers. Data calculated with ANVIL algorithm.' // TODO add ' or obtained via RCSB PDB' }, isApplicable(a) { return MembraneOrientationProvider.isApplicable(a.data); }, params: () => StructureRepresentationPresetProvider.CommonParams, async apply(ref, params, plugin) { const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref); const structure = structureCell?.obj?.data; if (!structureCell || !structure) return {}; if (!MembraneOrientationProvider.get(structure).value) { await plugin.runTask(Task.create('Membrane Orientation', async runtime => { await MembraneOrientationProvider.attach({ runtime, assetManager: plugin.managers.asset }, structure); })); } const membraneOrientation = await tryCreateMembraneOrientation(plugin, structureCell); const colorTheme = HydrophobicityColorThemeProvider.name as any; const preset = await PresetStructureRepresentations.auto.apply(ref, { ...params, theme: { globalName: colorTheme, focus: { name: colorTheme } } }, plugin); return { components: preset.components, representations: { ...preset.representations, membraneOrientation } }; } }); export function tryCreateMembraneOrientation(plugin: PluginContext, structure: StateObjectRef, params?: StateTransformer.Params, initialState?: Partial) { const state = plugin.state.data; const membraneOrientation = state.build().to(structure) .applyOrUpdateTagged('membrane-orientation-3d', MembraneOrientation3D, params, { state: initialState }); return membraneOrientation.commit({ revertOnError: true }); }