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@@ -15,14 +15,14 @@ import { Mat4 } from 'mol-math/linear-algebra';
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export { ParseModelsFromMmCif }
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namespace ParseModelsFromMmCif { export interface Params { blockHeader?: string } }
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-const ParseModelsFromMmCif = PluginStateTransform.Create<SO.Data.Cif, SO.Models, ParseModelsFromMmCif.Params>({
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+const ParseModelsFromMmCif = PluginStateTransform.Create<SO.Data.Cif, SO.Molecule.Models, ParseModelsFromMmCif.Params>({
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name: 'parse-models-from-mmcif',
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display: {
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name: 'Models from mmCIF',
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description: 'Identify and create all separate models in the specified CIF data block'
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},
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from: [SO.Data.Cif],
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- to: [SO.Models],
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+ to: [SO.Molecule.Models],
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params: {
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default: a => ({ blockHeader: a.data.blocks[0].header }),
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controls(a) {
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@@ -41,21 +41,21 @@ const ParseModelsFromMmCif = PluginStateTransform.Create<SO.Data.Cif, SO.Models,
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const models = await Model.create(Format.mmCIF(block)).runInContext(ctx);
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if (models.length === 0) throw new Error('No models found.');
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const label = models.length === 1 ? `${models[0].label}` : `${models[0].label} (${models.length} models)`;
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- return new SO.Models({ label }, models);
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+ return new SO.Molecule.Models({ label }, models);
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});
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}
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});
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export { CreateStructureFromModel }
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namespace CreateStructureFromModel { export interface Params { modelIndex: number, transform3d?: Mat4 } }
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-const CreateStructureFromModel = PluginStateTransform.Create<SO.Models, SO.Structure, CreateStructureFromModel.Params>({
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+const CreateStructureFromModel = PluginStateTransform.Create<SO.Molecule.Models, SO.Molecule.Structure, CreateStructureFromModel.Params>({
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name: 'create-structure-from-model',
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display: {
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name: 'Structure from Model',
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description: 'Create a molecular structure from the specified model.'
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},
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- from: [SO.Models],
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- to: [SO.Structure],
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+ from: [SO.Molecule.Models],
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+ to: [SO.Molecule.Structure],
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params: {
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default: () => ({ modelIndex: 0 }),
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controls: a => ({ modelIndex: PD.Range('Model Index', 'Model Index', 0, 0, Math.max(0, a.data.length - 1), 1) })
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@@ -65,21 +65,21 @@ const CreateStructureFromModel = PluginStateTransform.Create<SO.Models, SO.Struc
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if (params.modelIndex < 0 || params.modelIndex >= a.data.length) throw new Error(`Invalid modelIndex ${params.modelIndex}`);
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let s = Structure.ofModel(a.data[params.modelIndex]);
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if (params.transform3d) s = Structure.transform(s, params.transform3d);
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- return new SO.Structure({ label: `Model ${s.models[0].modelNum}`, description: s.elementCount === 1 ? '1 element' : `${s.elementCount} elements` }, s);
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+ return new SO.Molecule.Structure({ label: `Model ${s.models[0].modelNum}`, description: s.elementCount === 1 ? '1 element' : `${s.elementCount} elements` }, s);
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}
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});
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export { CreateStructureAssembly }
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namespace CreateStructureAssembly { export interface Params { /** if not specified, use the 1st */ id?: string } }
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-const CreateStructureAssembly = PluginStateTransform.Create<SO.Structure, SO.Structure, CreateStructureAssembly.Params>({
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+const CreateStructureAssembly = PluginStateTransform.Create<SO.Molecule.Structure, SO.Molecule.Structure, CreateStructureAssembly.Params>({
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name: 'create-structure-assembly',
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display: {
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name: 'Structure Assembly',
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description: 'Create a molecular structure assembly.'
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},
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- from: [SO.Structure],
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- to: [SO.Structure],
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+ from: [SO.Molecule.Structure],
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+ to: [SO.Molecule.Structure],
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params: {
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default: () => ({ id: void 0 }),
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controls(a) {
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@@ -98,26 +98,26 @@ const CreateStructureAssembly = PluginStateTransform.Create<SO.Structure, SO.Str
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if (!asm) throw new Error(`Assembly '${id}' not found`);
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const s = await StructureSymmetry.buildAssembly(a.data, id!).runInContext(ctx);
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- return new SO.Structure({ label: `Assembly ${id}`, description: s.elementCount === 1 ? '1 element' : `${s.elementCount} elements` }, s);
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+ return new SO.Molecule.Structure({ label: `Assembly ${id}`, description: s.elementCount === 1 ? '1 element' : `${s.elementCount} elements` }, s);
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})
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}
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});
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export { CreateStructureSelection }
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namespace CreateStructureSelection { export interface Params { query: Expression, label?: string } }
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-const CreateStructureSelection = PluginStateTransform.Create<SO.Structure, SO.Structure, CreateStructureSelection.Params>({
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+const CreateStructureSelection = PluginStateTransform.Create<SO.Molecule.Structure, SO.Molecule.Structure, CreateStructureSelection.Params>({
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name: 'create-structure-selection',
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display: {
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name: 'Structure Selection',
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description: 'Create a molecular structure from the specified model.'
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},
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- from: [SO.Structure],
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- to: [SO.Structure],
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+ from: [SO.Molecule.Structure],
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+ to: [SO.Molecule.Structure],
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apply({ a, params }) {
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// TODO: use cache, add "update"
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const compiled = compile<StructureSelection>(params.query);
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const result = compiled(new QueryContext(a.data));
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const s = StructureSelection.unionStructure(result);
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- return new SO.Structure({ label: `${params.label || 'Selection'}`, description: s.elementCount === 1 ? '1 element' : `${s.elementCount} elements` }, s);
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+ return new SO.Molecule.Structure({ label: `${params.label || 'Selection'}`, description: s.elementCount === 1 ? '1 element' : `${s.elementCount} elements` }, s);
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}
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});
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