wip, structure selection tools

src/mol-plugin/ui/controls.tsx

@@ -16,8 +16,9 @@ import { StateTransforms } from '../../mol-plugin/state/transforms';
 import { StateTransformer } from '../../mol-state';
 import { ModelFromTrajectory } from '../../mol-plugin/state/transforms/model';
 import { AnimationControls } from './state/animation';
-import { OverpaintControls } from './structure/overpaint';
-import { RepresentationControls } from './structure/representation';
+import { StructureOverpaintControls } from './structure/overpaint';
+import { StructureRepresentationControls } from './structure/representation';
+import { StructureSelectionControls } from './structure/selection';
 
 export class TrajectoryViewportControls extends PluginUIComponent<{}, { show: boolean, label: string }> {
     state = { show: false, label: '' }
@@ -259,8 +260,9 @@ export class StructureToolsWrapper extends PluginUIComponent {
         return <div>
             <div className='msp-section-header'><Icon name='code' /> Structure Tools</div>
 
-            <OverpaintControls />
-            <RepresentationControls />
+            <StructureSelectionControls />
+            <StructureOverpaintControls />
+            <StructureRepresentationControls />
         </div>;
     }
 }

src/mol-plugin/ui/structure/overpaint.tsx

@@ -21,8 +21,8 @@ import { getExpression } from './util';
 type OverpaintEachReprCallback = (update: StateBuilder.Root, repr: StateObjectCell<PluginStateObject.Molecule.Structure.Representation3D, StateTransform<typeof StateTransforms.Representation.StructureRepresentation3D>>, rootStructure: Structure, overpaint?: StateObjectCell<any, StateTransform<typeof StateTransforms.Representation.OverpaintStructureRepresentation3D>>) => void
 const OverpaintManagerTag = 'overpaint-controls'
 
-export class OverpaintControls extends PluginUIComponent<{}, { params: PD.Values<ReturnType<typeof OverpaintControls.getParams>> }> {
-    state = { params: PD.getDefaultValues(OverpaintControls.getParams(this.plugin)) }
+export class StructureOverpaintControls extends PluginUIComponent<{}, { params: PD.Values<ReturnType<typeof StructureOverpaintControls.getParams>> }> {
+    state = { params: PD.getDefaultValues(StructureOverpaintControls.getParams(this.plugin)) }
 
     static getParams = (plugin: PluginContext) => {
         const { types } = plugin.structureRepresentation.registry
@@ -96,7 +96,7 @@ export class OverpaintControls extends PluginUIComponent<{}, { params: PD.Values
                 <button className='msp-btn msp-btn-block'>Current Selection Overpaint</button>
             </div>
             <div>
-                <ParameterControls params={OverpaintControls.getParams(this.plugin)} values={this.state.params} onChange={p => {
+                <ParameterControls params={StructureOverpaintControls.getParams(this.plugin)} values={this.state.params} onChange={p => {
                     const params = { ...this.state.params, [p.name]: p.value };
                     this.setState({ params });
                 }}/>

src/mol-plugin/ui/structure/representation.tsx

@@ -36,8 +36,8 @@ function getCombinedLoci(mode: 'add' | 'remove' | 'only' | 'all', loci: Structur
     }
 }
 
-export class RepresentationControls extends PluginUIComponent<{}, { params: PD.Values<ReturnType<typeof RepresentationControls.getParams>> }> {
-    state = { params: PD.getDefaultValues(RepresentationControls.getParams(this.plugin)) }
+export class StructureRepresentationControls extends PluginUIComponent<{}, { params: PD.Values<ReturnType<typeof StructureRepresentationControls.getParams>> }> {
+    state = { params: PD.getDefaultValues(StructureRepresentationControls.getParams(this.plugin)) }
 
     static getParams = (plugin: PluginContext) => {
         const { types } = plugin.structureRepresentation.registry
@@ -129,7 +129,7 @@ export class RepresentationControls extends PluginUIComponent<{}, { params: PD.V
                 <button className='msp-btn msp-btn-block'>Current Selection Representation</button>
             </div>
             <div>
-                <ParameterControls params={RepresentationControls.getParams(this.plugin)} values={this.state.params} onChange={p => {
+                <ParameterControls params={StructureRepresentationControls.getParams(this.plugin)} values={this.state.params} onChange={p => {
                     const params = { ...this.state.params, [p.name]: p.value };
                     this.setState({ params });
                 }}/>

src/mol-plugin/ui/structure/selection.tsx

@@ -0,0 +1,76 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import * as React from 'react';
+import { PluginUIComponent } from '../base';
+import { MolScriptBuilder as MS } from '../../../mol-script/language/builder';
+import { StateSelection } from '../../../mol-state';
+import { PluginStateObject } from '../../state/objects';
+import { QueryContext, StructureSelection, QueryFn, Queries as _Queries } from '../../../mol-model/structure';
+import { compile } from '../../../mol-script/runtime/query/compiler';
+import { ButtonsType } from '../../../mol-util/input/input-observer';
+import { EmptyLoci } from '../../../mol-model/loci';
+
+const Queries = {
+    all: () => compile<StructureSelection>(MS.struct.generator.all()),
+    polymers: () => _Queries.internal.atomicSequence(),
+    water: () => _Queries.internal.water(),
+    ligands: () => _Queries.internal.atomicHet(),
+    coarse: () => _Queries.internal.spheres(),
+}
+
+export class StructureSelectionControls extends PluginUIComponent<{}, {}> {
+    state = {}
+
+    select = (query: QueryFn<StructureSelection>) => {
+        const state = this.plugin.state.dataState
+        const structures = state.select(StateSelection.Generators.rootsOfType(PluginStateObject.Molecule.Structure))
+        const { structureSelection } = this.plugin.helpers
+
+        structureSelection.clear()
+        for (const so of structures) {
+            const s = so.obj!.data
+            const result = query(new QueryContext(s))
+            const loci = StructureSelection.toLoci2(result)
+
+            // TODO use better API when available
+            this.plugin.interactivity.lociSelections.apply({
+                current: { loci },
+                buttons: ButtonsType.Flag.Secondary,
+                modifiers: { shift: false, alt: false, control: true, meta: false }
+            })
+        }
+    }
+
+    clear = () => {
+        // TODO use better API when available
+        this.plugin.interactivity.lociSelections.apply({
+            current: { loci: EmptyLoci },
+            buttons: ButtonsType.Flag.Secondary,
+            modifiers: { shift: false, alt: false, control: true, meta: false }
+        })
+    }
+
+    render() {
+        return <div className='msp-transform-wrapper'>
+            <div className='msp-transform-header'>
+                <button className='msp-btn msp-btn-block'>Current Selection</button>
+            </div>
+            <div>
+                <div className='msp-btn-row-group'>
+                    <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(Queries.all())}>All</button>
+                    <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.clear()}>None</button>
+                </div>
+                <div className='msp-btn-row-group'>
+                    <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(Queries.polymers())}>Polymers</button>
+                    <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(Queries.ligands())}>Ligands</button>
+                    <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(Queries.water())}>Water</button>
+                    <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(Queries.coarse())}>Coarse</button>
+                </div>
+            </div>
+        </div>
+    }
+}

src/mol-plugin/util/interactivity.ts

@@ -163,6 +163,7 @@ namespace Interactivity {
             }
         }
 
+        // TODO create better API that is independent of a `ClickEvent`
         apply(e: ClickEvent) {
             const { current, buttons, modifiers } = e
             const normalized: Loci<ModelLoci> = this.normalizedLoci(current)