/** * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal * @author Alexander Rose */ import { PluginStateTransform } from '../objects'; import { PluginStateObject as SO } from '../objects'; import { Task, RuntimeContext } from 'mol-task'; import { Model, Structure, ModelSymmetry, StructureSymmetry, QueryContext, StructureSelection as Sel, StructureQuery, Queries } from 'mol-model/structure'; import { ParamDefinition as PD } from 'mol-util/param-definition'; import Expression from 'mol-script/language/expression'; import { compile } from 'mol-script/runtime/query/compiler'; import { MolScriptBuilder } from 'mol-script/language/builder'; import { StateObject } from 'mol-state'; import { PluginContext } from 'mol-plugin/context'; import { stringToWords } from 'mol-util/string'; import { volumeFromCcp4 } from 'mol-model/volume/formats/ccp4'; import { Vec3 } from 'mol-math/linear-algebra'; import { volumeFromDsn6 } from 'mol-model/volume/formats/dsn6'; import { parse_mmCIF } from 'mol-model-parsers/structure/mmcif'; import { ModelFormat } from 'mol-model-parsers/structure/format'; export { TrajectoryFromMmCif } type TrajectoryFromMmCif = typeof TrajectoryFromMmCif const TrajectoryFromMmCif = PluginStateTransform.BuiltIn({ name: 'trajectory-from-mmcif', display: { name: 'Trajectory from mmCIF', description: 'Identify and create all separate models in the specified CIF data block' }, from: SO.Format.Cif, to: SO.Molecule.Trajectory, params(a) { if (!a) { return { blockHeader: PD.makeOptional(PD.Text(void 0, { description: 'Header of the block to parse. If none is specifed, the 1st data block in the file is used.' })) }; } const { blocks } = a.data; return { blockHeader: PD.makeOptional(PD.Select(blocks[0] && blocks[0].header, blocks.map(b => [b.header, b.header] as [string, string]), { description: 'Header of the block to parse' })) }; } })({ isApplicable: a => a.data.blocks.length > 0, apply({ a, params }) { return Task.create('Parse mmCIF', async ctx => { const header = params.blockHeader || a.data.blocks[0].header; const block = a.data.blocks.find(b => b.header === header); if (!block) throw new Error(`Data block '${[header]}' not found.`); const models = await parse_mmCIF(ModelFormat.mmCIF(block)).runInContext(ctx); if (models.length === 0) throw new Error('No models found.'); const props = { label: models[0].label, description: `${models.length} model${models.length === 1 ? '' : 's'}` }; return new SO.Molecule.Trajectory(models, props); }); } }); export { ModelFromTrajectory } const plus1 = (v: number) => v + 1, minus1 = (v: number) => v - 1; type ModelFromTrajectory = typeof ModelFromTrajectory const ModelFromTrajectory = PluginStateTransform.BuiltIn({ name: 'model-from-trajectory', display: { name: 'Model from Trajectory', description: 'Create a molecular structure from the specified model.' }, from: SO.Molecule.Trajectory, to: SO.Molecule.Model, params: a => { if (!a) { return { modelIndex: PD.Numeric(0, {}, { description: 'Zero-based index of the model' }) }; } return { modelIndex: PD.Converted(plus1, minus1, PD.Numeric(1, { min: 1, max: a.data.length, step: 1 }, { description: 'Model Index' })) } } })({ isApplicable: a => a.data.length > 0, apply({ a, params }) { if (params.modelIndex < 0 || params.modelIndex >= a.data.length) throw new Error(`Invalid modelIndex ${params.modelIndex}`); const model = a.data[params.modelIndex]; const props = { label: `Model ${model.modelNum}` }; return new SO.Molecule.Model(model, props); } }); export { StructureFromModel } type StructureFromModel = typeof StructureFromModel const StructureFromModel = PluginStateTransform.BuiltIn({ name: 'structure-from-model', display: { name: 'Structure from Model', description: 'Create a molecular structure from the specified model.' }, from: SO.Molecule.Model, to: SO.Molecule.Structure })({ apply({ a }) { let s = Structure.ofModel(a.data); const props = { label: a.data.label, description: s.elementCount === 1 ? '1 element' : `${s.elementCount} elements` }; return new SO.Molecule.Structure(s, props); } }); function structureDesc(s: Structure) { return s.elementCount === 1 ? '1 element' : `${s.elementCount} elements`; } export { StructureAssemblyFromModel } type StructureAssemblyFromModel = typeof StructureAssemblyFromModel const StructureAssemblyFromModel = PluginStateTransform.BuiltIn({ name: 'structure-assembly-from-model', display: { name: 'Structure Assembly', description: 'Create a molecular structure assembly.' }, from: SO.Molecule.Model, to: SO.Molecule.Structure, params(a) { if (!a) { return { id: PD.makeOptional(PD.Text('', { label: 'Assembly Id', description: 'Assembly Id. If none specified (undefined or empty string), the asymmetric unit is used.' })) }; } const model = a.data; const ids = model.symmetry.assemblies.map(a => [a.id, `${a.id}: ${stringToWords(a.details)}`] as [string, string]); if (!ids.length) ids.push(['deposited', 'Deposited']) return { id: PD.makeOptional(PD.Select(ids[0][0], ids, { label: 'Asm Id', description: 'Assembly Id' })) }; } })({ apply({ a, params }, plugin: PluginContext) { return Task.create('Build Assembly', async ctx => { const model = a.data; const id = params.id; const asm = ModelSymmetry.findAssembly(model, id || ''); if (!!id && id !== 'deposited' && !asm) throw new Error(`Assembly '${id}' not found`); const base = Structure.ofModel(model); if (!asm) { plugin.log.warn(`Model '${a.label}' has no assembly, returning deposited structure.`); const label = { label: a.data.label, description: structureDesc(base) }; return new SO.Molecule.Structure(base, label); } const s = await StructureSymmetry.buildAssembly(base, id!).runInContext(ctx); const props = { label: `Assembly ${id}`, description: structureDesc(s) }; return new SO.Molecule.Structure(s, props); }) } }); export { StructureSelection } type StructureSelection = typeof StructureSelection const StructureSelection = PluginStateTransform.BuiltIn({ name: 'structure-selection', display: { name: 'Structure Selection', description: 'Create a molecular structure from the specified query expression.' }, from: SO.Molecule.Structure, to: SO.Molecule.Structure, params: { query: PD.Value(MolScriptBuilder.struct.generator.all, { isHidden: true }), label: PD.makeOptional(PD.Text('', { isHidden: true })) } })({ apply({ a, params }) { // TODO: use cache, add "update" const compiled = compile(params.query); const result = compiled(new QueryContext(a.data)); const s = Sel.unionStructure(result); const props = { label: `${params.label || 'Selection'}`, description: structureDesc(s) }; return new SO.Molecule.Structure(s, props); } }); export { StructureComplexElement } namespace StructureComplexElement { export type Types = 'atomic-sequence' | 'water' | 'atomic-het' | 'spheres' } const StructureComplexElementTypes: [StructureComplexElement.Types, StructureComplexElement.Types][] = ['atomic-sequence', 'water', 'atomic-het', 'spheres'].map(t => [t, t] as any); type StructureComplexElement = typeof StructureComplexElement const StructureComplexElement = PluginStateTransform.BuiltIn({ name: 'structure-complex-element', display: { name: 'Complex Element', description: 'Create a molecular structure from the specified model.' }, from: SO.Molecule.Structure, to: SO.Molecule.Structure, params: { type: PD.Select('atomic-sequence', StructureComplexElementTypes, { isHidden: true }) } })({ apply({ a, params }) { // TODO: update function. let query: StructureQuery, label: string; switch (params.type) { case 'atomic-sequence': query = Queries.internal.atomicSequence(); label = 'Sequence'; break; case 'water': query = Queries.internal.water(); label = 'Water'; break; case 'atomic-het': query = Queries.internal.atomicHet(); label = 'HET Groups/Ligands'; break; case 'spheres': query = Queries.internal.spheres(); label = 'Coarse Spheres'; break; default: throw new Error(`${params.type} is a not valid complex element.`); } const result = query(new QueryContext(a.data)); const s = Sel.unionStructure(result); if (s.elementCount === 0) return StateObject.Null; return new SO.Molecule.Structure(s, { label, description: structureDesc(s) }); } }); export { CustomModelProperties } type CustomModelProperties = typeof CustomModelProperties const CustomModelProperties = PluginStateTransform.BuiltIn({ name: 'custom-model-properties', display: { name: 'Custom Model Properties' }, from: SO.Molecule.Model, to: SO.Molecule.Model, params: (a, ctx: PluginContext) => { if (!a) return { properties: PD.MultiSelect([], [], { description: 'A list of property descriptor ids.' }) }; return { properties: ctx.customModelProperties.getSelect(a.data) }; } })({ apply({ a, params }, ctx: PluginContext) { return Task.create('Custom Props', async taskCtx => { await attachProps(a.data, ctx, taskCtx, params.properties); return new SO.Molecule.Model(a.data, { label: 'Props', description: `${params.properties.length} Selected` }); }); } }); async function attachProps(model: Model, ctx: PluginContext, taskCtx: RuntimeContext, names: string[]) { for (const name of names) { const p = ctx.customModelProperties.get(name); await p.attach(model).runInContext(taskCtx); } } // export { VolumeFromCcp4 } type VolumeFromCcp4 = typeof VolumeFromCcp4 const VolumeFromCcp4 = PluginStateTransform.BuiltIn({ name: 'volume-from-ccp4', display: { name: 'Volume from CCP4/MRC/MAP', description: 'Create Volume from CCP4/MRC/MAP data' }, from: SO.Format.Ccp4, to: SO.Volume.Data, params(a) { return { voxelSize: PD.Vec3(Vec3.create(1, 1, 1)) }; } })({ apply({ a, params }) { return Task.create('Create volume from CCP4/MRC/MAP', async ctx => { const volume = await volumeFromCcp4(a.data, params).runInContext(ctx) const props = { label: 'Volume' }; return new SO.Volume.Data(volume, props); }); } }); export { VolumeFromDsn6 } type VolumeFromDsn6 = typeof VolumeFromDsn6 const VolumeFromDsn6 = PluginStateTransform.BuiltIn({ name: 'volume-from-dsn6', display: { name: 'Volume from DSN6/BRIX', description: 'Create Volume from DSN6/BRIX data' }, from: SO.Format.Dsn6, to: SO.Volume.Data, params(a) { return { voxelSize: PD.Vec3(Vec3.create(1, 1, 1)) }; } })({ apply({ a, params }) { return Task.create('Create volume from DSN6/BRIX', async ctx => { const volume = await volumeFromDsn6(a.data, params).runInContext(ctx) const props = { label: 'Volume' }; return new SO.Volume.Data(volume, props); }); } });