diff --git a/src/mol-plugin/skin/base/components/temp.scss b/src/mol-plugin/skin/base/components/temp.scss
index 587a52509ea651a42f7106b9bcfd0f0583b3bce1..c0ea1796dddf3fb5876e03425e3eeee64d71406d 100644
--- a/src/mol-plugin/skin/base/components/temp.scss
+++ b/src/mol-plugin/skin/base/components/temp.scss
@@ -48,6 +48,31 @@
}
}
+.msp-select-row {
+ display:flex;
+ flex-direction:row;
+ height: $row-height;
+ width: inherit;
+
+ > select {
+ margin: 0;
+ flex: 1 1 auto;
+ margin-right: 1px;
+ height: $row-height;
+
+ text-align-last: center;
+ background: none !important;
+
+ > option[value = _] {
+ display: none;
+ }
+ }
+
+ > select:last-child {
+ margin-right: 0;
+ }
+}
+
.msp-state-list {
list-style: none;
margin-top: $control-spacing;
@@ -62,7 +87,7 @@
> div {
position: absolute;
right: 0;
- top: 0;
+ top: 0;
}
}
@@ -88,7 +113,7 @@
&-current {
// background: $control-background;
-
+
a {
color: $font-color;
}
@@ -162,7 +187,7 @@
top: $control-spacing;
z-index: 10000;
- .msp-traj-controls {
+ .msp-traj-controls {
line-height: $row-height;
float: left;
margin-right: $control-spacing;
diff --git a/src/mol-plugin/ui/controls.tsx b/src/mol-plugin/ui/controls.tsx
index 31c64b94e133d76048cf17aed55e7694e8b4510e..416dd79dcd1a2ca285d3b485151ea7cd30099f1e 100644
--- a/src/mol-plugin/ui/controls.tsx
+++ b/src/mol-plugin/ui/controls.tsx
@@ -16,7 +16,6 @@ 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 { StructureOverpaintControls } from './structure/overpaint';
import { StructureRepresentationControls } from './structure/representation';
import { StructureSelectionControls } from './structure/selection';
@@ -261,8 +260,7 @@ export class StructureToolsWrapper extends PluginUIComponent {
<div className='msp-section-header'><Icon name='code' /> Structure Tools</div>
<StructureSelectionControls />
- <StructureOverpaintControls />
<StructureRepresentationControls />
</div>;
}
-}
\ No newline at end of file
+}
diff --git a/src/mol-plugin/ui/controls/common.tsx b/src/mol-plugin/ui/controls/common.tsx
index 7d3528763407449e732934a8c5b7dcd0e122663c..9fd99992c3da223d28810e7b86f27540996690ed 100644
--- a/src/mol-plugin/ui/controls/common.tsx
+++ b/src/mol-plugin/ui/controls/common.tsx
@@ -137,6 +137,25 @@ export class ExpandableGroup extends React.Component<{
}
}
+export class ButtonSelect extends React.PureComponent<{ label: string, onChange: (value: string) => void }> {
+
+ onChange = (e: React.ChangeEvent<HTMLSelectElement>) => {
+ e.preventDefault()
+ this.props.onChange(e.target.value)
+ e.target.value = '_'
+ }
+
+ render() {
+ return <select value='_' onChange={this.onChange}>
+ <option key='_' value='_'>{this.props.label}</option>
+ {this.props.children}
+ </select>
+ }
+}
+
+export function Options(options: [string, string][]) {
+ return options.map(([value, label]) => <option key={value} value={value}>{label}</option>)
+}
// export const ToggleButton = (props: {
// onChange: (v: boolean) => void,
diff --git a/src/mol-plugin/ui/controls/parameters.tsx b/src/mol-plugin/ui/controls/parameters.tsx
index 84f9b0742dbd920a11b3f12a6115d9548ffe23d5..63ae15d197a47e5dcca16163e86f8918245968e2 100644
--- a/src/mol-plugin/ui/controls/parameters.tsx
+++ b/src/mol-plugin/ui/controls/parameters.tsx
@@ -248,7 +248,7 @@ export class BoundedIntervalControl extends SimpleParam<PD.Interval> {
}
let _colors: React.ReactFragment | undefined = void 0;
-function ColorOptions() {
+export function ColorOptions() {
if (_colors) return _colors;
_colors = <>{Object.keys(ColorNames).map(name =>
<option key={name} value={(ColorNames as { [k: string]: Color })[name]} style={{ background: `${Color.toStyle((ColorNames as { [k: string]: Color })[name])}` }} >
diff --git a/src/mol-plugin/ui/structure/overpaint.tsx b/src/mol-plugin/ui/structure/overpaint.tsx
deleted file mode 100644
index 5e1070213b24781c55f487cc1481e4689ca6c1ba..0000000000000000000000000000000000000000
--- a/src/mol-plugin/ui/structure/overpaint.tsx
+++ /dev/null
@@ -1,65 +0,0 @@
-/**
- * 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 { ParamDefinition as PD} from '../../../mol-util/param-definition';
-import { ColorNames } from '../../../mol-util/color/tables';
-import { ParameterControls } from '../controls/parameters';
-import { PluginContext } from '../../context';
-import { Color } from '../../../mol-util/color';
-
-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
- return {
- color: PD.Color(ColorNames.cyan),
- type: PD.MultiSelect(types.map(t => t[0]), types)
- }
- }
-
- componentDidMount() {
-
- }
-
- set = (color: Color | -1) => {
- this.plugin.helpers.structureOverpaint.set(color, this.state.params.type)
- }
-
- add = () => {
- this.set(this.state.params.color)
- }
-
- clear = () => {
- this.set(-1)
- }
-
- clearAll = () => {
- this.plugin.helpers.structureOverpaint.clearAll()
- }
-
- render() {
- return <div className='msp-transform-wrapper'>
- <div className='msp-transform-header'>
- <button className='msp-btn msp-btn-block'>Current Selection Overpaint</button>
- </div>
- <div>
- <ParameterControls params={StructureOverpaintControls.getParams(this.plugin)} values={this.state.params} onChange={p => {
- const params = { ...this.state.params, [p.name]: p.value };
- this.setState({ params });
- }}/>
-
- <div className='msp-btn-row-group'>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.add}>Add</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.clear}>Clear</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.clearAll}>Clear All</button>
- </div>
- </div>
- </div>
- }
-}
\ No newline at end of file
diff --git a/src/mol-plugin/ui/structure/representation.tsx b/src/mol-plugin/ui/structure/representation.tsx
index 5e05374e28ff08c536bd11b97cb2ecb32a8c8043..d5dc2337eacef22f1979b092e385a937089754ff 100644
--- a/src/mol-plugin/ui/structure/representation.tsx
+++ b/src/mol-plugin/ui/structure/representation.tsx
@@ -6,56 +6,111 @@
import * as React from 'react';
import { PluginUIComponent } from '../base';
-import { ParamDefinition as PD} from '../../../mol-util/param-definition';
-import { ParameterControls } from '../controls/parameters';
-import { PluginContext } from '../../context';
+import { Structure, StructureElement } from '../../../mol-model/structure';
+import { isEmptyLoci } from '../../../mol-model/loci';
+import { ColorOptions } from '../controls/parameters';
+import { Color } from '../../../mol-util/color';
+import { ButtonSelect, Options } from '../controls/common';
+import { StructureSelectionQueries as Q } from '../../util/structure-selection-helper';
-export class StructureRepresentationControls extends PluginUIComponent<{}, { params: PD.Values<ReturnType<typeof StructureRepresentationControls.getParams>> }> {
- state = { params: PD.getDefaultValues(StructureRepresentationControls.getParams(this.plugin)) }
+abstract class BaseStructureRepresentationControls extends PluginUIComponent {
+ onChange = (value: string) => {
+ console.log('onChange', value)
+ }
- static getParams = (plugin: PluginContext) => {
- const { types } = plugin.structureRepresentation.registry
- return {
- type: PD.Select(types[0][0], types)
- }
+ abstract label: string
+ abstract lociGetter(structure: Structure): StructureElement.Loci
+
+ show = (value: string) => {
+ this.plugin.helpers.structureRepresentation.set('add', value, this.lociGetter)
}
- componentDidMount() {
+ hide = (value: string) => {
+ this.plugin.helpers.structureRepresentation.set('remove', value, this.lociGetter)
+ }
+ color = (value: string) => {
+ const color = Color(parseInt(value))
+ this.plugin.helpers.structureOverpaint.set(color, this.lociGetter)
}
- set = (mode: 'add' | 'remove' | 'only' | 'all') => {
- this.plugin.helpers.structureRepresentation.setSelected(mode, this.state.params.type)
+ render() {
+ const { types } = this.plugin.structureRepresentation.registry
+
+ return <div className='msp-control-row'>
+ <span title={this.label}>{this.label}</span>
+ <div className='msp-select-row'>
+ <ButtonSelect label='Show' onChange={this.show}>
+ <optgroup label='Show'>
+ {Options(types)}
+ </optgroup>
+ </ButtonSelect>
+ <ButtonSelect label='Hide' onChange={this.hide}>
+ <optgroup label='Clear'>
+ <option key={-1} value={-1}>TODO: All</option>
+ </optgroup>
+ <optgroup label='Hide'>
+ {Options(types)}
+ </optgroup>
+ </ButtonSelect>
+ <ButtonSelect label='Color' onChange={this.color}>
+ <optgroup label='Clear'>
+ <option key={-1} value={-1}>Theme</option>
+ </optgroup>
+ <optgroup label='Color'>
+ {ColorOptions()}
+ </optgroup>
+ </ButtonSelect>
+ </div>
+ </div>
}
+}
+
+class EverythingStructureRepresentationControls extends BaseStructureRepresentationControls {
+ label = 'Everything'
+ lociGetter = (structure: Structure) => {
+ return StructureElement.Loci.all(structure)
+ }
+}
+
+class SelectionStructureRepresentationControls extends BaseStructureRepresentationControls {
+ label = 'Selection'
+ lociGetter = (structure: Structure) => {
+ const loci = this.plugin.helpers.structureSelectionManager.get(structure)
+ return isEmptyLoci(loci) ? StructureElement.Loci.none(structure) : loci
+ }
+}
+
+export class StructureRepresentationControls extends PluginUIComponent {
+ preset = async () => {
+ const { structureSelection: sel, structureRepresentation: rep } = this.plugin.helpers
+ const lociGetter = (structure: Structure) => {
+ const loci = this.plugin.helpers.structureSelectionManager.get(structure)
+ return isEmptyLoci(loci) ? StructureElement.Loci.none(structure) : loci
+ }
+
+ sel.set('add', Q.all())
+ await rep.set('add', 'cartoon', lociGetter)
+ await rep.set('add', 'carbohydrate', lociGetter)
- show = () => { this.set('add') }
- hide = () => { this.set('remove') }
- only = () => { this.set('only') }
- showAll = () => { this.set('all') }
+ sel.set('only', Q.ligandsPlusConnected())
+ sel.set('add', Q.branchedConnectedOnly())
+ sel.set('add', Q.water())
+ await rep.set('add', 'ball-and-stick', lociGetter)
- hideAll = () => {
- this.plugin.helpers.structureRepresentation.hideAll(this.state.params.type)
+ sel.set('remove', Q.all())
}
render() {
return <div className='msp-transform-wrapper'>
<div className='msp-transform-header'>
- <button className='msp-btn msp-btn-block'>Current Selection Representation</button>
+ <button className='msp-btn msp-btn-block'>Representation</button>
</div>
- <div>
- <ParameterControls params={StructureRepresentationControls.getParams(this.plugin)} values={this.state.params} onChange={p => {
- const params = { ...this.state.params, [p.name]: p.value };
- this.setState({ params });
- }}/>
-
- <div className='msp-btn-row-group'>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.show}>Show</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.hide}>Hide</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.only}>Only</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.showAll}>Show All</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={this.hideAll}>Hide All</button>
- </div>
+ <div className='msp-btn-row-group'>
+ <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.preset()}>Preset</button>
</div>
+ <EverythingStructureRepresentationControls />
+ <SelectionStructureRepresentationControls />
</div>
}
}
\ No newline at end of file
diff --git a/src/mol-plugin/ui/structure/selection.tsx b/src/mol-plugin/ui/structure/selection.tsx
index 41c23ec88a5944d6743d1420b7e8d2e8a04c4fd6..ea41a211c7060a1f2c4d1ba89cd9707ffe2257c6 100644
--- a/src/mol-plugin/ui/structure/selection.tsx
+++ b/src/mol-plugin/ui/structure/selection.tsx
@@ -6,9 +6,20 @@
import * as React from 'react';
import { PluginUIComponent } from '../base';
-import { StructureSelection, QueryFn, Queries as _Queries } from '../../../mol-model/structure';
import { formatStructureSelectionStats } from '../../util/structure-element-selection';
import { StructureSelectionQueries } from '../../util/structure-selection-helper';
+import { ButtonSelect, Options } from '../controls/common';
+import { PluginCommands } from '../../command';
+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
+import { Interactivity } from '../../util/interactivity';
+import { ParameterControls } from '../controls/parameters';
+import { camelCaseToWords } from '../../../mol-util/string';
+
+type SelectionModifier = 'add' | 'remove' | 'only'
+
+const StructureSelectionParams = {
+ granularity: Interactivity.Params.granularity,
+}
export class StructureSelectionControls extends PluginUIComponent<{}, {}> {
state = {}
@@ -17,38 +28,69 @@ export class StructureSelectionControls extends PluginUIComponent<{}, {}> {
this.subscribe(this.plugin.events.interactivity.selectionUpdated, () => {
this.forceUpdate()
});
+
+ this.subscribe(this.plugin.events.interactivity.propsUpdated, () => {
+ this.forceUpdate()
+ });
}
get stats() {
return formatStructureSelectionStats(this.plugin.helpers.structureSelectionManager.stats)
}
- select = (query: QueryFn<StructureSelection>) => {
- this.plugin.helpers.structureSelection.select(query)
+ setProps = (p: { param: PD.Base<any>, name: string, value: any }) => {
+ if (p.name === 'granularity') {
+ PluginCommands.Interactivity.SetProps.dispatch(this.plugin, { props: { granularity: p.value } });
+ }
}
- clear = () => {
- this.plugin.helpers.structureSelection.clearSelection()
+ get values () {
+ return {
+ granularity: this.plugin.interactivity.props.granularity
+ }
}
+ set = (modifier: SelectionModifier, value: string) => {
+ const query = StructureSelectionQueries[value as keyof typeof StructureSelectionQueries]()
+ this.plugin.helpers.structureSelection.set(modifier, query)
+ }
+
+ add = (value: string) => this.set('add', value)
+ remove = (value: string) => this.set('remove', value)
+ only = (value: string) => this.set('only', value)
+
render() {
+ const queries = Object.keys(StructureSelectionQueries).map(name => {
+ return [name, camelCaseToWords(name)] as [string, string]
+ })
+
return <div className='msp-transform-wrapper'>
<div className='msp-transform-header'>
- <button className='msp-btn msp-btn-block'>Current Selection</button>
+ <button className='msp-btn msp-btn-block'>Selection</button>
</div>
<div>
<div className='msp-control-row msp-row-text'>
<div>{this.stats}</div>
</div>
- <div className='msp-btn-row-group'>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(StructureSelectionQueries.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(StructureSelectionQueries.polymers())}>Polymers</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(StructureSelectionQueries.ligands())}>Ligands</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(StructureSelectionQueries.water())}>Water</button>
- <button className='msp-btn msp-btn-block msp-form-control' onClick={() => this.select(StructureSelectionQueries.coarse())}>Coarse</button>
+ <ParameterControls params={StructureSelectionParams} values={this.values} onChange={this.setProps} />
+ <div className='msp-control-row'>
+ <div className='msp-select-row' style={{ background: '#f3f2ee' }}>
+ <ButtonSelect label='Add' onChange={this.add}>
+ <optgroup label='Add'>
+ {Options(queries)}
+ </optgroup>
+ </ButtonSelect>
+ <ButtonSelect label='Remove' onChange={this.remove}>
+ <optgroup label='Remove'>
+ {Options(queries)}
+ </optgroup>
+ </ButtonSelect>
+ <ButtonSelect label='Only' onChange={this.only}>
+ <optgroup label='Only'>
+ {Options(queries)}
+ </optgroup>
+ </ButtonSelect>
+ </div>
</div>
</div>
</div>
diff --git a/src/mol-plugin/util/interactivity.ts b/src/mol-plugin/util/interactivity.ts
index 80a5cc7f0eb8b565449250577ece3fc3e98f1311..41289157b72ef799122c586740b5b9dfd02ace1d 100644
--- a/src/mol-plugin/util/interactivity.ts
+++ b/src/mol-plugin/util/interactivity.ts
@@ -90,13 +90,15 @@ namespace Interactivity {
// TODO clear, then re-apply remaining providers
}
- normalizedLoci(interactivityLoci: Loci) {
+ normalizedLoci(interactivityLoci: Loci, applyGranularity = true) {
let { loci, repr } = interactivityLoci
if (this.props.granularity !== 'element' && Link.isLoci(loci)) {
// convert Link.Loci to a StructureElement.Loci so granularity can be applied
loci = Link.toStructureElementLoci(loci)
}
- loci = Granularity[this.props.granularity](loci)
+ if (applyGranularity) {
+ loci = Granularity[this.props.granularity](loci)
+ }
if (Structure.isLoci(loci)) {
// convert to StructureElement.Loci of root structure
loci = Structure.toStructureElementLoci(Structure.Loci(loci.structure.parent || loci.structure))
@@ -197,6 +199,24 @@ namespace Interactivity {
}
}
+ add(current: Loci<ModelLoci>) {
+ const normalized: Loci<ModelLoci> = this.normalizedLoci(current, false)
+ this.sel.add(normalized.loci);
+ this.mark(normalized, MarkerAction.Select);
+ }
+
+ remove(current: Loci<ModelLoci>) {
+ const normalized: Loci<ModelLoci> = this.normalizedLoci(current, false)
+ this.sel.remove(normalized.loci);
+ this.mark(normalized, MarkerAction.Deselect);
+ }
+
+ only(current: Loci<ModelLoci>) {
+ const sels = this.sel.clear();
+ for (const s of sels) this.mark({ loci: s }, MarkerAction.Deselect);
+ this.add(current);
+ }
+
constructor(ctx: PluginContext, props: Partial<Props> = {}) {
super(ctx, props)
ctx.behaviors.interaction.click.subscribe(e => this.apply(e));
diff --git a/src/mol-plugin/util/structure-overpaint-helper.ts b/src/mol-plugin/util/structure-overpaint-helper.ts
index 9bdbce04a4eea9fb28eaa5abb31db51e085ef278..120ea8ef0405d8d5011ae08774b8ee855bc6c80e 100644
--- a/src/mol-plugin/util/structure-overpaint-helper.ts
+++ b/src/mol-plugin/util/structure-overpaint-helper.ts
@@ -42,12 +42,15 @@ export class StructureOverpaintHelper {
await this.plugin.runTask(state.updateTree(update, { doNotUpdateCurrent: true }));
}
- async set(color: Color | -1, types?: string[]) {
+ async set(color: Color | -1, lociGetter: (structure: Structure) => StructureElement.Loci, types?: string[]) {
await this.eachRepr((update, repr, rootStructure, overpaint) => {
if (types && !types.includes(repr.params!.values.type.name)) return
- const loci = this.plugin.helpers.structureSelectionManager.get(rootStructure)
- if (isEmptyLoci(loci) || loci.elements.length === 0) return
+ // TODO cleanup when loci is full structure or empty
+ // TODO add & use QueryOverpaintStructureRepresentation3D
+
+ const loci = lociGetter(rootStructure)
+ if (loci.elements.length === 0) return
const expression = getExpression(loci)
const layer = {
@@ -65,20 +68,6 @@ export class StructureOverpaintHelper {
})
}
- add(color: Color, types?: string[]) {
- this.set(color, types)
- }
-
- clear(types?: string[]) {
- this.set(-1, types)
- }
-
- clearAll() {
- this.eachRepr((update, repr, rootStructure, overpaint) => {
- if (overpaint) update.delete(overpaint.transform.ref)
- })
- }
-
constructor(private plugin: PluginContext) {
}
diff --git a/src/mol-plugin/util/structure-representation-helper.ts b/src/mol-plugin/util/structure-representation-helper.ts
index 038f4ecd9f653a2dfb991f53f49875cf6d02f83c..7db921f500afaa9e61ef52712c3cda2b96feac20 100644
--- a/src/mol-plugin/util/structure-representation-helper.ts
+++ b/src/mol-plugin/util/structure-representation-helper.ts
@@ -7,8 +7,7 @@
import { PluginStateObject } from '../../mol-plugin/state/objects';
import { StateTransforms } from '../../mol-plugin/state/transforms';
import { StateTransformer, StateSelection, StateObjectCell, StateTransform } from '../../mol-state';
-import { StructureElement } from '../../mol-model/structure';
-import { isEmptyLoci } from '../../mol-model/loci';
+import { StructureElement, Structure } from '../../mol-model/structure';
import { PluginContext } from '../context';
import { StructureRepresentation3DHelpers } from '../state/transforms/representation';
@@ -24,14 +23,13 @@ function getCombinedLoci(mode: SelectionModifier, loci: StructureElement.Loci, c
case 'add': return StructureElement.Loci.union(loci, currentLoci)
case 'remove': return StructureElement.Loci.subtract(currentLoci, loci)
case 'only': return loci
- case 'all': return StructureElement.Loci.all(loci.structure)
}
}
-type SelectionModifier = 'add' | 'remove' | 'only' | 'all'
+type SelectionModifier = 'add' | 'remove' | 'only'
export class StructureRepresentationHelper {
- async set(modifier: SelectionModifier, type: string, loci: StructureElement.Loci, structure: StructureTransform) {
+ private async _set(modifier: SelectionModifier, type: string, loci: StructureElement.Loci, structure: StructureTransform) {
const state = this.plugin.state.dataState
const update = state.build();
const s = structure.obj!.data
@@ -67,28 +65,17 @@ export class StructureRepresentationHelper {
await this.plugin.runTask(state.updateTree(update, { doNotUpdateCurrent: true }));
}
- async setSelected(modifier: SelectionModifier, type: string) {
+ async set(modifier: SelectionModifier, type: string, lociGetter: (structure: Structure) => StructureElement.Loci) {
const state = this.plugin.state.dataState;
const structures = state.select(StateSelection.Generators.rootsOfType(PluginStateObject.Molecule.Structure));
for (const structure of structures) {
const s = structure.obj!.data
- const _loci = this.plugin.helpers.structureSelectionManager.get(s)
- const loci = isEmptyLoci(_loci) ? StructureElement.Loci(s, []) : _loci
-
- await this.set(modifier, type, loci, structure)
+ const loci = lociGetter(s)
+ await this._set(modifier, type, loci, structure)
}
}
- async hideAll(type: string) {
- const state = this.plugin.state.dataState;
- const update = state.build();
-
- state.select(StateSelection.Generators.ofType(PluginStateObject.Molecule.Structure).withTag(getRepresentationManagerTag(type))).forEach(structure => update.delete(structure.transform.ref));
-
- await this.plugin.runTask(state.updateTree(update, { doNotUpdateCurrent: true }));
- }
-
constructor(private plugin: PluginContext) {
}
diff --git a/src/mol-plugin/util/structure-selection-helper.ts b/src/mol-plugin/util/structure-selection-helper.ts
index f159f000ae2e3f9200cabcd9a611dacf3524a283..89e229e5f9d653f8dca50b58c5403fedd6ffe2fb 100644
--- a/src/mol-plugin/util/structure-selection-helper.ts
+++ b/src/mol-plugin/util/structure-selection-helper.ts
@@ -7,48 +7,133 @@
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 { QueryContext, StructureSelection, QueryFn } 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';
+import { Loci } from '../../mol-model/loci';
import { PluginContext } from '../context';
+const polymers = MS.struct.modifier.union([
+ MS.struct.generator.atomGroups({
+ 'entity-test': MS.core.rel.eq([MS.ammp('entityType'), 'polymer'])
+ })
+])
+
+const backboneTrace = MS.struct.modifier.union([
+ MS.struct.generator.atomGroups({
+ 'atom-test': MS.core.logic.or([
+ MS.core.rel.eq([MS.ammp('label_atom_id'), 'CA']),
+ MS.core.rel.eq([MS.ammp('label_atom_id'), 'P'])
+ ])
+ })
+])
+
+const water = MS.struct.modifier.union([
+ MS.struct.generator.atomGroups({
+ 'entity-test': MS.core.rel.eq([MS.ammp('entityType'), 'water'])
+ })
+])
+
+const branched = MS.struct.modifier.union([
+ MS.struct.combinator.merge([
+ MS.struct.modifier.union([
+ MS.struct.generator.atomGroups({
+ 'entity-test': MS.core.rel.eq([MS.ammp('entityType'), 'branched'])
+ })
+ ]),
+ MS.struct.modifier.union([
+ MS.struct.generator.atomGroups({
+ 'entity-test': MS.core.rel.eq([MS.ammp('entityType'), 'non-polymer']),
+ 'residue-test': MS.core.str.match([MS.re('saccharide', 'i'), MS.ammp('chemCompType')])
+ })
+ ])
+ ])
+])
+
+const branchedPlusConnected = MS.struct.modifier.union([
+ MS.struct.modifier.includeConnected({
+ 0: branched, 'layer-count': 1, 'as-whole-residues': true
+ })
+])
+
+const branchedConnectedOnly = MS.struct.modifier.union([
+ MS.struct.modifier.exceptBy({
+ 0: branchedPlusConnected,
+ by: branched
+ })
+])
+
+const ligands = MS.struct.modifier.union([
+ MS.struct.generator.atomGroups({
+ 'entity-test': MS.core.logic.and([
+ MS.core.rel.neq([MS.ammp('entityType'), 'branched']),
+ MS.core.rel.eq([MS.ammp('entityType'), 'non-polymer'])
+ ]),
+ 'residue-test': MS.core.logic.not([
+ MS.core.str.match([MS.re('saccharide', 'i'), MS.ammp('chemCompType')])
+ ])
+ })
+])
+
+const ligandsPlusConnected = MS.struct.modifier.union([
+ MS.struct.modifier.includeConnected({
+ 0: ligands, 'layer-count': 1, 'as-whole-residues': true
+ })
+])
+
+const coarse = MS.struct.modifier.union([
+ MS.struct.generator.atomGroups({
+ 'chain-test': MS.core.set.has([
+ MS.set('sphere', 'gaussian'), MS.ammp('objectPrimitive')
+ ])
+ })
+])
+
export const StructureSelectionQueries = {
all: () => compile<StructureSelection>(MS.struct.generator.all()),
- polymers: () => _Queries.internal.atomicSequence(),
- water: () => _Queries.internal.water(),
- ligands: () => _Queries.internal.atomicHet(),
- coarse: () => _Queries.internal.spheres(),
+ polymers: () => compile<StructureSelection>(polymers),
+ backboneTrace: () => compile<StructureSelection>(backboneTrace),
+ water: () => compile<StructureSelection>(water),
+ branched: () => compile<StructureSelection>(branched),
+ branchedPlusConnected: () => compile<StructureSelection>(branchedPlusConnected),
+ branchedConnectedOnly: () => compile<StructureSelection>(branchedConnectedOnly),
+ ligands: () => compile<StructureSelection>(ligands),
+ ligandsPlusConnected: () => compile<StructureSelection>(ligandsPlusConnected),
+ coarse: () => compile<StructureSelection>(coarse),
}
+//
+
+type SelectionModifier = 'add' | 'remove' | 'only'
+
export class StructureSelectionHelper {
- select(query: QueryFn<StructureSelection>) {
+ private get structures() {
const state = this.plugin.state.dataState
- const structures = state.select(StateSelection.Generators.rootsOfType(PluginStateObject.Molecule.Structure))
+ return state.select(StateSelection.Generators.rootsOfType(PluginStateObject.Molecule.Structure))
+ }
+
+ private _set(modifier: SelectionModifier, loci: Loci) {
+ switch (modifier) {
+ case 'add':
+ this.plugin.interactivity.lociSelections.add({ loci })
+ break
+ case 'remove':
+ this.plugin.interactivity.lociSelections.remove({ loci })
+ break
+ case 'only':
+ this.plugin.interactivity.lociSelections.only({ loci })
+ break
+ }
+ }
- for (const so of structures) {
+ set(modifier: SelectionModifier, query: QueryFn<StructureSelection>) {
+ for (const so of this.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 }
- })
+ this._set(modifier, loci)
}
}
- clearSelection() {
- // 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 }
- })
- }
-
constructor(private plugin: PluginContext) {
}