diff --git a/src/mol-gl/renderer.ts b/src/mol-gl/renderer.ts
index c8af797234542f72d0b0106a736272c7b2af5a87..53968cc381ad2144680640e369e0c0b4ead71116 100644
--- a/src/mol-gl/renderer.ts
+++ b/src/mol-gl/renderer.ts
@@ -52,7 +52,7 @@ export const RendererParams = {
ambientIntensity: PD.Numeric(0.4, { min: 0.0, max: 1.0, step: 0.01 }),
metalness: PD.Numeric(0.0, { min: 0.0, max: 1.0, step: 0.01 }),
- roughness: PD.Numeric(0.4, { min: 0.0, max: 1.0, step: 0.01 }),
+ roughness: PD.Numeric(1.0, { min: 0.0, max: 1.0, step: 0.01 }),
reflectivity: PD.Numeric(0.5, { min: 0.0, max: 1.0, step: 0.01 }),
}
export type RendererProps = PD.Values<typeof RendererParams>
diff --git a/src/mol-model/structure/structure/element.ts b/src/mol-model/structure/structure/element.ts
index 7204322462b19d0cf3c94bf457cf9c7d353b9f52..25baf1bd57dd31f851ede425e24c9b3a8aed9667 100644
--- a/src/mol-model/structure/structure/element.ts
+++ b/src/mol-model/structure/structure/element.ts
@@ -473,7 +473,6 @@ namespace StructureElement {
atom: { set, ranges },
chain: { opName: [ opName ] },
}
-
}
}
diff --git a/src/mol-plugin/ui/structure/representation.tsx b/src/mol-plugin/ui/structure/representation.tsx
index d5dc2337eacef22f1979b092e385a937089754ff..435eaef23a20e2cebdc7e1005362d51515054d84 100644
--- a/src/mol-plugin/ui/structure/representation.tsx
+++ b/src/mol-plugin/ui/structure/representation.tsx
@@ -12,6 +12,7 @@ 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';
+import { MolScriptBuilder as MS } from '../../../mol-script/language/builder';
abstract class BaseStructureRepresentationControls extends PluginUIComponent {
onChange = (value: string) => {
@@ -83,22 +84,12 @@ class SelectionStructureRepresentationControls extends BaseStructureRepresentati
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)
-
- sel.set('only', Q.ligandsPlusConnected())
- sel.set('add', Q.branchedConnectedOnly())
- sel.set('add', Q.water())
- await rep.set('add', 'ball-and-stick', lociGetter)
-
- sel.set('remove', Q.all())
+ const { structureRepresentation: rep } = this.plugin.helpers
+ await rep.setFromExpression('add', 'cartoon', Q.all)
+ await rep.setFromExpression('add', 'carbohydrate', Q.all)
+ await rep.setFromExpression('add', 'ball-and-stick', MS.struct.modifier.union([
+ MS.struct.combinator.merge([ Q.ligandsPlusConnected, Q.branchedConnectedOnly, Q.water ])
+ ]))
}
render() {
diff --git a/src/mol-plugin/ui/structure/selection.tsx b/src/mol-plugin/ui/structure/selection.tsx
index ea41a211c7060a1f2c4d1ba89cd9707ffe2257c6..42778028043bfb88376e00e5d9ca5285b0ea8db2 100644
--- a/src/mol-plugin/ui/structure/selection.tsx
+++ b/src/mol-plugin/ui/structure/selection.tsx
@@ -51,7 +51,7 @@ export class StructureSelectionControls extends PluginUIComponent<{}, {}> {
}
set = (modifier: SelectionModifier, value: string) => {
- const query = StructureSelectionQueries[value as keyof typeof StructureSelectionQueries]()
+ const query = StructureSelectionQueries[value as keyof typeof StructureSelectionQueries]
this.plugin.helpers.structureSelection.set(modifier, query)
}
diff --git a/src/mol-plugin/util/structure-representation-helper.ts b/src/mol-plugin/util/structure-representation-helper.ts
index 7db921f500afaa9e61ef52712c3cda2b96feac20..0b17b1418f8b3ee3d16993498409146ddd52e20c 100644
--- a/src/mol-plugin/util/structure-representation-helper.ts
+++ b/src/mol-plugin/util/structure-representation-helper.ts
@@ -7,9 +7,11 @@
import { PluginStateObject } from '../../mol-plugin/state/objects';
import { StateTransforms } from '../../mol-plugin/state/transforms';
import { StateTransformer, StateSelection, StateObjectCell, StateTransform } from '../../mol-state';
-import { StructureElement, Structure } from '../../mol-model/structure';
+import { StructureElement, Structure, StructureSelection, QueryContext } from '../../mol-model/structure';
import { PluginContext } from '../context';
import { StructureRepresentation3DHelpers } from '../state/transforms/representation';
+import Expression from '../../mol-script/language/expression';
+import { compile } from '../../mol-script/runtime/query/compiler';
type StructureTransform = StateObjectCell<PluginStateObject.Molecule.Structure, StateTransform<StateTransformer<any, PluginStateObject.Molecule.Structure, any>>>
const RepresentationManagerTag = 'representation-controls'
@@ -76,6 +78,14 @@ export class StructureRepresentationHelper {
}
}
+ async setFromExpression(modifier: SelectionModifier, type: string, expression: Expression) {
+ return this.set(modifier, type, (structure) => {
+ const compiled = compile<StructureSelection>(expression)
+ const result = compiled(new QueryContext(structure))
+ return StructureSelection.toLoci2(result)
+ })
+ }
+
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 89e229e5f9d653f8dca50b58c5403fedd6ffe2fb..c474561bd3a0c508c5461bcb6d3ab0281e0c2df3 100644
--- a/src/mol-plugin/util/structure-selection-helper.ts
+++ b/src/mol-plugin/util/structure-selection-helper.ts
@@ -7,10 +7,13 @@
import { MolScriptBuilder as MS } from '../../mol-script/language/builder';
import { StateSelection } from '../../mol-state';
import { PluginStateObject } from '../state/objects';
-import { QueryContext, StructureSelection, QueryFn } from '../../mol-model/structure';
+import { QueryContext, StructureSelection } from '../../mol-model/structure';
import { compile } from '../../mol-script/runtime/query/compiler';
import { Loci } from '../../mol-model/loci';
import { PluginContext } from '../context';
+import Expression from '../../mol-script/language/expression';
+
+const all = MS.struct.generator.all()
const polymers = MS.struct.modifier.union([
MS.struct.generator.atomGroups({
@@ -89,16 +92,16 @@ const coarse = MS.struct.modifier.union([
])
export const StructureSelectionQueries = {
- all: () => compile<StructureSelection>(MS.struct.generator.all()),
- 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),
+ all,
+ polymers,
+ backboneTrace,
+ water,
+ branched,
+ branchedPlusConnected,
+ branchedConnectedOnly,
+ ligands,
+ ligandsPlusConnected,
+ coarse,
}
//
@@ -125,10 +128,12 @@ export class StructureSelectionHelper {
}
}
- set(modifier: SelectionModifier, query: QueryFn<StructureSelection>) {
+ set(modifier: SelectionModifier, query: Expression) {
+ const compiled = compile<StructureSelection>(query)
+
for (const so of this.structures) {
const s = so.obj!.data
- const result = query(new QueryContext(s))
+ const result = compiled(new QueryContext(s))
const loci = StructureSelection.toLoci2(result)
this._set(modifier, loci)
}