diff --git a/src/mol-model-props/rcsb/assembly-symmetry.ts b/src/mol-model-props/rcsb/assembly-symmetry.ts
index 29209bd0ace506d634e07250398b2be6c74e2215..47d2849d74b1ec7cd9482a26785c794d63956573 100644
--- a/src/mol-model-props/rcsb/assembly-symmetry.ts
+++ b/src/mol-model-props/rcsb/assembly-symmetry.ts
@@ -154,6 +154,7 @@ const _Descriptor: ModelPropertyDescriptor = {
}
export interface AssemblySymmetry {
+ '@type': 'rcsb_assembly_symmetry',
db: AssemblySymmetry.Database
getSymmetries(assemblyId: string): Table<AssemblySymmetry.Schema['rcsb_assembly_symmetry']>
getClusters(symmetryId: number): Table<AssemblySymmetry.Schema['rcsb_assembly_symmetry_cluster']>
@@ -168,6 +169,7 @@ export function AssemblySymmetry(db: AssemblySymmetry.Database): AssemblySymmetr
const a = db.rcsb_assembly_symmetry_axis
return {
+ '@type': 'rcsb_assembly_symmetry',
db,
getSymmetries: (assemblyId: string) => Table.pick(f, f._schema, i => f.assembly_id.value(i) === assemblyId),
getClusters: (symmetryId: number) => Table.pick(c, c._schema, i => c.symmetry_id.value(i) === symmetryId),
@@ -179,6 +181,9 @@ export function AssemblySymmetry(db: AssemblySymmetry.Database): AssemblySymmetr
const Client = new GraphQLClient(AssemblySymmetry.GraphQLEndpointURL, (url: string, type: 'string' | 'binary', body?: string) => ajaxGet({ url, type, body }) )
export namespace AssemblySymmetry {
+ export function is(x: any): x is AssemblySymmetry {
+ return x['@type'] === 'rcsb_assembly_symmetry'
+ }
export const GraphQLEndpointURL = 'http://rest-experimental.rcsb.org/graphql'
export const Schema = {
rcsb_assembly_symmetry_info: {
diff --git a/src/mol-model-props/rcsb/representations/assembly-symmetry-axes.ts b/src/mol-model-props/rcsb/representations/assembly-symmetry-axes.ts
index e6f46fa74dcdf464380791f3f80b5bc0b4121e0f..dce096fb50cc0df3c91952baefd27dd6336844df 100644
--- a/src/mol-model-props/rcsb/representations/assembly-symmetry-axes.ts
+++ b/src/mol-model-props/rcsb/representations/assembly-symmetry-axes.ts
@@ -18,9 +18,11 @@ import { addCylinder } from 'mol-geo/geometry/mesh/builder/cylinder';
import { VisualUpdateState } from 'mol-repr/util';
import { ComplexMeshVisual, ComplexMeshParams } from 'mol-repr/structure/complex-visual';
import { Mesh } from 'mol-geo/geometry/mesh/mesh';
-import { EmptyLoci } from 'mol-model/loci';
+import { EmptyLoci, createDataLoci, Loci, isDataLoci } from 'mol-model/loci';
import { LocationIterator } from 'mol-geo/util/location-iterator';
import { NullLocation } from 'mol-model/location';
+import { PickingId } from 'mol-geo/geometry/picking';
+import { OrderedSet, Interval } from 'mol-data/int';
export const AssemblySymmetryAxesParams = {
...ComplexMeshParams,
@@ -75,8 +77,8 @@ export function AssemblySymmetryAxesVisual(): ComplexVisual<AssemblySymmetryAxes
defaultProps: PD.getDefaultValues(AssemblySymmetryAxesParams),
createGeometry: createAssemblySymmetryAxesMesh,
createLocationIterator,
- getLoci: () => EmptyLoci,
- mark: () => false,
+ getLoci,
+ mark,
setUpdateState: (state: VisualUpdateState, newProps: PD.Values<AssemblySymmetryAxesParams>, currentProps: PD.Values<AssemblySymmetryAxesParams>) => {
state.createGeometry = (
newProps.sizeFactor !== currentProps.sizeFactor ||
@@ -88,15 +90,29 @@ export function AssemblySymmetryAxesVisual(): ComplexVisual<AssemblySymmetryAxes
}
function createLocationIterator(structure: Structure) {
- let groupCount = 0
-
const assemblySymmetry = AssemblySymmetry.get(structure.models[0])
- if (assemblySymmetry) {
- const axis = assemblySymmetry.db.rcsb_assembly_symmetry_axis
- groupCount = axis._rowCount
+ const groupCount = assemblySymmetry ? assemblySymmetry.db.rcsb_assembly_symmetry_axis._rowCount : 0
+ return LocationIterator(groupCount, 1, () => NullLocation)
+}
+
+function getLoci(pickingId: PickingId, structure: Structure, id: number) {
+ const { objectId, groupId } = pickingId
+ if (id === objectId) {
+ const assemblySymmetry = AssemblySymmetry.get(structure.models[0])
+ if (assemblySymmetry) {
+ return createDataLoci(assemblySymmetry, 'axes', OrderedSet.ofSingleton(groupId))
+ }
}
+ return EmptyLoci
+}
- return LocationIterator(groupCount, 1, () => NullLocation)
+function mark(loci: Loci, structure: Structure, apply: (interval: Interval) => boolean) {
+ let changed = false
+ if (!isDataLoci(loci) || loci.tag !== 'axes') return false
+ const assemblySymmetry = AssemblySymmetry.get(structure.models[0])
+ if (!assemblySymmetry || loci.data !== assemblySymmetry) return false
+ OrderedSet.forEach(loci.indices, v => { if (apply(Interval.ofSingleton(v))) changed = true })
+ return changed
}
export function createAssemblySymmetryAxesMesh(ctx: VisualContext, structure: Structure, theme: Theme, props: PD.Values<AssemblySymmetryAxesParams>, mesh?: Mesh) {
@@ -113,16 +129,18 @@ export function createAssemblySymmetryAxesMesh(ctx: VisualContext, structure: St
// symmetry.assembly_id not available for structure.assemblyName
if (symmetry.assembly_id !== structure.assemblyName) return Mesh.createEmpty(mesh)
- const axes = assemblySymmetry.getAxes(symmetryId)
- if (!axes._rowCount) return Mesh.createEmpty(mesh)
-
+ const axes = assemblySymmetry.db.rcsb_assembly_symmetry_axis
const vectorSpace = AssemblySymmetry.Schema.rcsb_assembly_symmetry_axis.start.space;
// const colors: Color[] = []
// const labels: string[] = []
+
const radius = 1 * sizeFactor
const cylinderProps = { radiusTop: radius, radiusBottom: radius }
const builderState = MeshBuilder.createState(256, 128, mesh)
+
for (let i = 0, il = axes._rowCount; i < il; ++i) {
+ if (axes.symmetry_id.value(i) !== symmetryId) continue
+
const start = Tensor.toVec3(vectorSpace, axes.start.value(i))
const end = Tensor.toVec3(vectorSpace, axes.end.value(i))
builderState.currentGroup = i
diff --git a/src/mol-model/loci.ts b/src/mol-model/loci.ts
index abdd4824ddfb8b200375bd82d2bb762da8bf5955..a27e2d98f79d8fc53abc99dacfdf0be92e09f98f 100644
--- a/src/mol-model/loci.ts
+++ b/src/mol-model/loci.ts
@@ -27,9 +27,28 @@ export function isEmptyLoci(x: any): x is EmptyLoci {
return !!x && x.kind === 'empty-loci';
}
+export interface DataLoci {
+ readonly kind: 'data-loci',
+ readonly data: any,
+ readonly tag: string
+ readonly indices: OrderedSet<number>
+}
+export function isDataLoci(x: any): x is DataLoci {
+ return !!x && x.kind === 'data-loci';
+}
+export function areDataLociEqual(a: DataLoci, b: DataLoci) {
+ return a.data === b.data && a.tag === b.tag && OrderedSet.areEqual(a.indices, b.indices)
+}
+export function createDataLoci(data: any, tag: string, indices: OrderedSet<number>): DataLoci {
+ return { kind: 'data-loci', data, tag, indices }
+}
+
export function areLociEqual(lociA: Loci, lociB: Loci) {
if (isEveryLoci(lociA) && isEveryLoci(lociB)) return true
if (isEmptyLoci(lociA) && isEmptyLoci(lociB)) return true
+ if (isDataLoci(lociA) && isDataLoci(lociB)) {
+ return areDataLociEqual(lociA, lociB)
+ }
if (Structure.isLoci(lociA) && Structure.isLoci(lociB)) {
return Structure.areLociEqual(lociA, lociB)
}
@@ -48,7 +67,7 @@ export function areLociEqual(lociA: Loci, lociB: Loci) {
export { Loci }
-type Loci = StructureElement.Loci | Structure.Loci | Link.Loci | EveryLoci | EmptyLoci | Shape.Loci
+type Loci = StructureElement.Loci | Structure.Loci | Link.Loci | EveryLoci | EmptyLoci | DataLoci | Shape.Loci
namespace Loci {
diff --git a/src/mol-plugin/behavior/dynamic/custom-props/rcsb/assembly-symmetry.ts b/src/mol-plugin/behavior/dynamic/custom-props/rcsb/assembly-symmetry.ts
index fba6dbf620a7db014cd11dabbd7fa51ae9a0119a..e7c7ce4f56bcb76775d47642e46b3c4a50a9eb60 100644
--- a/src/mol-plugin/behavior/dynamic/custom-props/rcsb/assembly-symmetry.ts
+++ b/src/mol-plugin/behavior/dynamic/custom-props/rcsb/assembly-symmetry.ts
@@ -10,6 +10,9 @@ import { AssemblySymmetry } from 'mol-model-props/rcsb/assembly-symmetry';
import { CustomPropertyRegistry } from 'mol-plugin/util/custom-prop-registry';
import { AssemblySymmetryClusterColorThemeProvider } from 'mol-model-props/rcsb/themes/assembly-symmetry-cluster';
import { AssemblySymmetryAxesRepresentationProvider } from 'mol-model-props/rcsb/representations/assembly-symmetry-axes';
+import { Loci, isDataLoci } from 'mol-model/loci';
+import { OrderedSet } from 'mol-data/int';
+import { Table } from 'mol-data/db';
export const RCSBAssemblySymmetry = PluginBehavior.create<{ autoAttach: boolean }>({
name: 'rcsb-assembly-symmetry-prop',
@@ -27,6 +30,7 @@ export const RCSBAssemblySymmetry = PluginBehavior.create<{ autoAttach: boolean
register(): void {
this.ctx.customModelProperties.register(this.provider);
+ this.ctx.lociLabels.addProvider(labelAssemblySymmetryAxes);
// TODO: support filtering of themes and representations based on the input structure
// in this case, it would check structure.models[0].customProperties.has(AssemblySymmetry.Descriptor)
@@ -43,6 +47,7 @@ export const RCSBAssemblySymmetry = PluginBehavior.create<{ autoAttach: boolean
unregister() {
this.ctx.customModelProperties.unregister(AssemblySymmetry.Descriptor.name);
+ this.ctx.lociLabels.removeProvider(labelAssemblySymmetryAxes);
this.ctx.structureRepresentation.themeCtx.colorThemeRegistry.remove('rcsb-assembly-symmetry-cluster')
this.ctx.structureRepresentation.registry.remove('rcsb-assembly-symmetry-axes')
}
@@ -50,4 +55,21 @@ export const RCSBAssemblySymmetry = PluginBehavior.create<{ autoAttach: boolean
params: () => ({
autoAttach: PD.Boolean(false)
})
-});
\ No newline at end of file
+});
+
+function labelAssemblySymmetryAxes(loci: Loci): string | undefined {
+ if (isDataLoci(loci) && AssemblySymmetry.is(loci.data) && loci.tag === 'axes') {
+ const { rcsb_assembly_symmetry_axis: axis, rcsb_assembly_symmetry: sym } = loci.data.db
+ const labels: string[] = []
+ OrderedSet.forEach(loci.indices, v => {
+ const symmetryId = axis.symmetry_id.value(v)
+ const symmetry = Table.pickRow(sym, i => sym.id.value(i) === symmetryId)
+ if (symmetry) {
+ labels.push(`Axis of order ${axis.order.value(v)} for ${symmetry.kind} ${symmetry.type.toLowerCase()} symmetry`)
+ }
+ })
+ // labels.push(`Axis ${i + 1} for ${symmetry.kind} ${symmetry.type.toLowerCase()} symmetry`)
+ return labels.length ? labels.join(', ') : undefined
+ }
+ return undefined
+}
\ No newline at end of file
diff --git a/src/mol-theme/label.ts b/src/mol-theme/label.ts
index 0e961fca8c17953d53ebed5f0a74fa00261176f0..befa5cea8789581c5171ce2878c13aef97cddfba 100644
--- a/src/mol-theme/label.ts
+++ b/src/mol-theme/label.ts
@@ -44,6 +44,8 @@ export function labelFirst(loci: Loci): string {
return 'Everything'
case 'empty-loci':
return 'Nothing'
+ case 'data-loci':
+ return ''
}
}