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+/**
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+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
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+ *
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+ * @author David Sehnal <david.sehnal@gmail.com>
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+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
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+ */
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+
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+import { PluginContext } from 'mol-plugin/context';
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+import { StateAction, StateBuilder, StateSelection, StateTransformer } from 'mol-state';
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+import { ParamDefinition as PD } from 'mol-util/param-definition';
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+import { PluginStateObject } from '../objects';
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+import { StateTransforms } from '../transforms';
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+import { Download } from '../transforms/data';
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+import { StructureRepresentation3DHelpers } from '../transforms/representation';
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+import { CustomModelProperties } from '../transforms/model';
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+
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+// TODO: "structure/volume parser provider"
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+
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+export { DownloadStructure };
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+type DownloadStructure = typeof DownloadStructure
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+const DownloadStructure = StateAction.build({
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+ from: PluginStateObject.Root,
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+ display: { name: 'Download Structure', description: 'Load a structure from the provided source and create its default Assembly and visual.' },
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+ params: {
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+ source: PD.MappedStatic('bcif-static', {
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+ 'pdbe-updated': PD.Group({
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+ id: PD.Text('1cbs', { label: 'Id' }),
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+ supportProps: PD.Boolean(false)
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+ }, { isFlat: true }),
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+ 'rcsb': PD.Group({
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+ id: PD.Text('1tqn', { label: 'Id' }),
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+ supportProps: PD.Boolean(false)
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+ }, { isFlat: true }),
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+ 'bcif-static': PD.Group({
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+ id: PD.Text('1tqn', { label: 'Id' }),
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+ supportProps: PD.Boolean(false)
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+ }, { isFlat: true }),
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+ 'url': PD.Group({
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+ url: PD.Text(''),
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+ format: PD.Select('cif', [['cif', 'CIF'], ['pdb', 'PDB']]),
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+ isBinary: PD.Boolean(false),
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+ supportProps: PD.Boolean(false)
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+ }, { isFlat: true })
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+ }, {
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+ options: [
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+ ['pdbe-updated', 'PDBe Updated'],
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+ ['rcsb', 'RCSB'],
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+ ['bcif-static', 'BinaryCIF (static PDBe Updated)'],
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+ ['url', 'URL']
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+ ]
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+ })
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+ }
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+})(({ params, state }, ctx: PluginContext) => {
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+ const b = state.build();
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+ const src = params.source;
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+ let downloadParams: StateTransformer.Params<Download>;
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+
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+ switch (src.name) {
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+ case 'url':
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+ downloadParams = { url: src.params.url, isBinary: src.params.isBinary };
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+ break;
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+ case 'pdbe-updated':
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+ downloadParams = { url: `https://www.ebi.ac.uk/pdbe/static/entry/${src.params.id.toLowerCase()}_updated.cif`, isBinary: false, label: `PDBe: ${src.params.id}` };
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+ break;
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+ case 'rcsb':
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+ downloadParams = { url: `https://files.rcsb.org/download/${src.params.id.toUpperCase()}.cif`, isBinary: false, label: `RCSB: ${src.params.id}` };
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+ break;
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+ case 'bcif-static':
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+ downloadParams = { url: `https://webchem.ncbr.muni.cz/ModelServer/static/bcif/${src.params.id.toLowerCase()}`, isBinary: true, label: `BinaryCIF: ${src.params.id}` };
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+ break;
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+ default: throw new Error(`${(src as any).name} not supported.`);
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+ }
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+
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+ const data = b.toRoot().apply(StateTransforms.Data.Download, downloadParams);
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+ const traj = createModelTree(data, src.name === 'url' ? src.params.format : 'cif');
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+ return state.updateTree(createStructureTree(ctx, traj, params.source.params.supportProps));
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+});
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+
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+export const OpenStructure = StateAction.build({
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+ display: { name: 'Open Structure', description: 'Load a structure from file and create its default Assembly and visual' },
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+ from: PluginStateObject.Root,
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+ params: { file: PD.File({ accept: '.cif,.bcif' }) }
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+})(({ params, state }, ctx: PluginContext) => {
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+ const b = state.build();
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+ const data = b.toRoot().apply(StateTransforms.Data.ReadFile, { file: params.file, isBinary: /\.bcif$/i.test(params.file.name) });
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+ const traj = createModelTree(data, 'cif');
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+ return state.updateTree(createStructureTree(ctx, traj, false));
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+});
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+
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+function createModelTree(b: StateBuilder.To<PluginStateObject.Data.Binary | PluginStateObject.Data.String>, format: 'pdb' | 'cif' = 'cif') {
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+ const parsed = format === 'cif'
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+ ? b.apply(StateTransforms.Data.ParseCif).apply(StateTransforms.Model.TrajectoryFromMmCif)
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+ : b.apply(StateTransforms.Model.TrajectoryFromPDB);
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+
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+ return parsed.apply(StateTransforms.Model.ModelFromTrajectory, { modelIndex: 0 });
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+}
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+
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+function createStructureTree(ctx: PluginContext, b: StateBuilder.To<PluginStateObject.Molecule.Model>, supportProps: boolean) {
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+ let root = b;
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+ if (supportProps) {
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+ root = root.apply(StateTransforms.Model.CustomModelProperties);
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+ }
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+ const structure = root.apply(StateTransforms.Model.StructureAssemblyFromModel);
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+ complexRepresentation(ctx, structure);
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+
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+ return root;
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+}
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+
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+function complexRepresentation(ctx: PluginContext, root: StateBuilder.To<PluginStateObject.Molecule.Structure>) {
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+ root.apply(StateTransforms.Model.StructureComplexElement, { type: 'atomic-sequence' })
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+ .apply(StateTransforms.Representation.StructureRepresentation3D,
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+ StructureRepresentation3DHelpers.getDefaultParamsStatic(ctx, 'cartoon'));
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+ root.apply(StateTransforms.Model.StructureComplexElement, { type: 'atomic-het' })
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+ .apply(StateTransforms.Representation.StructureRepresentation3D,
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+ StructureRepresentation3DHelpers.getDefaultParamsStatic(ctx, 'ball-and-stick'));
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+ root.apply(StateTransforms.Model.StructureComplexElement, { type: 'water' })
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+ .apply(StateTransforms.Representation.StructureRepresentation3D,
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+ StructureRepresentation3DHelpers.getDefaultParamsStatic(ctx, 'ball-and-stick', { alpha: 0.51 }));
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+ root.apply(StateTransforms.Model.StructureComplexElement, { type: 'spheres' })
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+ .apply(StateTransforms.Representation.StructureRepresentation3D,
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+ StructureRepresentation3DHelpers.getDefaultParamsStatic(ctx, 'spacefill'));
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+}
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+
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+export const CreateComplexRepresentation = StateAction.build({
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+ display: { name: 'Create Complex', description: 'Split the structure into Sequence/Water/Ligands/... ' },
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+ from: PluginStateObject.Molecule.Structure
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+})(({ ref, state }, ctx: PluginContext) => {
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+ const root = state.build().to(ref);
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+ complexRepresentation(ctx, root);
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+ return state.updateTree(root);
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+});
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+
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+export const UpdateTrajectory = StateAction.build({
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+ display: { name: 'Update Trajectory' },
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+ params: {
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+ action: PD.Select<'advance' | 'reset'>('advance', [['advance', 'Advance'], ['reset', 'Reset']]),
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+ by: PD.makeOptional(PD.Numeric(1, { min: -1, max: 1, step: 1 }))
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+ }
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+})(({ params, state }) => {
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+ const models = state.selectQ(q => q.rootsOfType(PluginStateObject.Molecule.Model)
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+ .filter(c => c.transform.transformer === StateTransforms.Model.ModelFromTrajectory));
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+
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+ const update = state.build();
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+
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+ if (params.action === 'reset') {
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+ for (const m of models) {
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+ update.to(m.transform.ref).update(StateTransforms.Model.ModelFromTrajectory,
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+ () => ({ modelIndex: 0 }));
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+ }
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+ } else {
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+ for (const m of models) {
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+ const parent = StateSelection.findAncestorOfType(state.tree, state.cells, m.transform.ref, [PluginStateObject.Molecule.Trajectory]);
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+ if (!parent || !parent.obj) continue;
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+ const traj = parent.obj as PluginStateObject.Molecule.Trajectory;
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+ update.to(m.transform.ref).update(StateTransforms.Model.ModelFromTrajectory,
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+ old => {
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+ let modelIndex = (old.modelIndex + params.by!) % traj.data.length;
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+ if (modelIndex < 0) modelIndex += traj.data.length;
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+ return { modelIndex };
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+ });
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+ }
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+ }
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+
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+ return state.updateTree(update);
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+});
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+
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+export const EnableModelCustomProps = StateAction.build({
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+ display: { name: 'Custom Properties', description: 'Enable the addition of custom properties to the model.' },
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+ from: PluginStateObject.Molecule.Model,
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+ params(a, ctx: PluginContext) {
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+ if (!a) return { properties: PD.MultiSelect([], [], { description: 'A list of property descriptor ids.' }) };
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+ return { properties: ctx.customModelProperties.getSelect(a.data) };
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+ },
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+ isApplicable(a, t, ctx: PluginContext) {
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+ return t.transformer !== CustomModelProperties;
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+ }
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+})(({ ref, params, state }, ctx: PluginContext) => {
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+ const root = state.build().to(ref).insert(CustomModelProperties, params);
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+ return state.updateTree(root);
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+});
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