/** * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal * @author Alexander Rose */ import { CIF } from '../../mol-io/reader/cif'; import { Vec3 } from '../../mol-math/linear-algebra'; import { volumeFromCcp4 } from '../../mol-model-formats/volume/ccp4'; import { volumeFromDensityServerData } from '../../mol-model-formats/volume/density-server'; import { volumeFromDsn6 } from '../../mol-model-formats/volume/dsn6'; import { Task } from '../../mol-task'; import { ParamDefinition as PD } from '../../mol-util/param-definition'; import { PluginStateObject as SO, PluginStateTransform } from '../objects'; import { volumeFromCube } from '../../mol-model-formats/volume/cube'; import { volumeFromDx } from '../../mol-model-formats/volume/dx'; import { Volume } from '../../mol-model/volume'; import { PluginContext } from '../../mol-plugin/context'; import { StateSelection } from '../../mol-state'; export { VolumeFromCcp4 }; export { VolumeFromDsn6 }; export { VolumeFromCube }; export { VolumeFromDx }; export { AssignColorVolume }; export { VolumeFromDensityServerCif }; 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)), offset: PD.Vec3(Vec3.create(0, 0, 0)), entryId: PD.Text(''), }; } })({ apply({ a, params }) { return Task.create('Create volume from CCP4/MRC/MAP', async ctx => { const volume = await volumeFromCcp4(a.data, { ...params, label: a.data.name || a.label }).runInContext(ctx); const props = { label: volume.label || 'Volume', description: `Volume ${a.data.header.NX}\u00D7${a.data.header.NX}\u00D7${a.data.header.NX}` }; return new SO.Volume.Data(volume, props); }); } }); 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)), entryId: PD.Text(''), }; } })({ apply({ a, params }) { return Task.create('Create volume from DSN6/BRIX', async ctx => { const volume = await volumeFromDsn6(a.data, { ...params, label: a.data.name || a.label }).runInContext(ctx); const props = { label: volume.label || 'Volume', description: `Volume ${a.data.header.xExtent}\u00D7${a.data.header.yExtent}\u00D7${a.data.header.zExtent}` }; return new SO.Volume.Data(volume, props); }); } }); type VolumeFromCube = typeof VolumeFromCube const VolumeFromCube = PluginStateTransform.BuiltIn({ name: 'volume-from-cube', display: { name: 'Volume from Cube', description: 'Create Volume from Cube data' }, from: SO.Format.Cube, to: SO.Volume.Data, params(a) { const dataIndex = a ? PD.Select(0, a.data.header.dataSetIds.map((id, i) => [i, `${id}`] as const)) : PD.Numeric(0); return { dataIndex, entryId: PD.Text(''), }; } })({ apply({ a, params }) { return Task.create('Create volume from Cube', async ctx => { const volume = await volumeFromCube(a.data, { ...params, label: a.data.name || a.label }).runInContext(ctx); const props = { label: volume.label || 'Volume', description: `Volume ${a.data.header.dim[0]}\u00D7${a.data.header.dim[1]}\u00D7${a.data.header.dim[2]}` }; return new SO.Volume.Data(volume, props); }); } }); type VolumeFromDx = typeof VolumeFromDx const VolumeFromDx = PluginStateTransform.BuiltIn({ name: 'volume-from-dx', display: { name: 'Parse DX', description: 'Create volume from DX data.' }, from: SO.Format.Dx, to: SO.Volume.Data })({ apply({ a }) { return Task.create('Parse DX', async ctx => { const volume = await volumeFromDx(a.data, { label: a.data.name || a.label }).runInContext(ctx); const props = { label: volume.label || 'Volume', description: `Volume ${a.data.header.dim[0]}\u00D7${a.data.header.dim[1]}\u00D7${a.data.header.dim[2]}` }; return new SO.Volume.Data(volume, props); }); } }); type VolumeFromDensityServerCif = typeof VolumeFromDensityServerCif const VolumeFromDensityServerCif = PluginStateTransform.BuiltIn({ name: 'volume-from-density-server-cif', display: { name: 'Volume from density-server CIF', description: 'Identify and create all separate models in the specified CIF data block' }, from: SO.Format.Cif, to: SO.Volume.Data, params(a) { if (!a) { return { blockHeader: PD.Optional(PD.Text(void 0, { description: 'Header of the block to parse. If none is specifed, the 1st data block in the file is used.' })), entryId: PD.Text(''), }; } const blocks = a.data.blocks.slice(1); // zero block contains query meta-data return { blockHeader: PD.Optional(PD.Select(blocks[0] && blocks[0].header, blocks.map(b => [b.header, b.header] as [string, string]), { description: 'Header of the block to parse' })), entryId: PD.Text(''), }; } })({ isApplicable: a => a.data.blocks.length > 0, apply({ a, params }) { return Task.create('Parse density-server CIF', async ctx => { const header = params.blockHeader || a.data.blocks[1].header; // zero block contains query meta-data const block = a.data.blocks.find(b => b.header === header); if (!block) throw new Error(`Data block '${[header]}' not found.`); const densityServerCif = CIF.schema.densityServer(block); const volume = await volumeFromDensityServerData(densityServerCif, { entryId: params.entryId }).runInContext(ctx); const [x, y, z] = volume.grid.cells.space.dimensions; const props = { label: densityServerCif.volume_data_3d_info.name.value(0), description: `Volume ${x}\u00D7${y}\u00D7${z}` }; return new SO.Volume.Data(volume, props); }); } }); type AssignColorVolume = typeof AssignColorVolume const AssignColorVolume = PluginStateTransform.BuiltIn({ name: 'assign-color-volume', display: { name: 'Assign Color Volume', description: 'Assigns another volume to be available for coloring.' }, from: SO.Volume.Data, to: SO.Volume.Data, isDecorator: true, params(a, plugin: PluginContext) { if (!a) return { ref: PD.Text() }; const cells = plugin.state.data.select(StateSelection.Generators.root.subtree().ofType(SO.Volume.Data).filter(cell => !!cell.obj && !cell.obj?.data.colorVolume && cell.obj !== a)); if (cells.length === 0) return { ref: PD.Text('', { isHidden: true }) }; return { ref: PD.Select(cells[0].transform.ref, cells.map(c => [c.transform.ref, c.obj!.label])) }; } })({ apply({ a, params, dependencies }) { return Task.create('Assign Color Volume', async ctx => { if (!dependencies || !dependencies[params.ref]) { throw new Error('Dependency not available.'); } const colorVolume = dependencies[params.ref].data as Volume; const volume: Volume = { ...a.data, colorVolume }; const props = { label: a.label, description: 'Volume + Colors' }; return new SO.Volume.Data(volume, props); }); } });