diff --git a/src/mol-geo/representation/index.ts b/src/mol-geo/representation/index.ts
index 3bb9db0d29abeaa5fca0a07c80490c0fd0da4b6f..ed37c20b33151a6e943fd15269a96798c8fff7bf 100644
--- a/src/mol-geo/representation/index.ts
+++ b/src/mol-geo/representation/index.ts
@@ -5,8 +5,9 @@
*/
import { Task } from 'mol-task'
-import { RenderObject } from 'mol-gl/render-object';
-import { PickingId, PickingInfo } from '../util/picking';
+import { RenderObject } from 'mol-gl/render-object'
+import { PickingId } from '../util/picking';
+import { Loci } from 'mol-model/loci';
export interface RepresentationProps {}
@@ -14,5 +15,5 @@ export interface Representation<D, P extends RepresentationProps = {}> {
renderObjects: ReadonlyArray<RenderObject>
create: (data: D, props?: P) => Task<void>
update: (props: P) => Task<void>
- getLabel: (pickingId: PickingId) => PickingInfo | null
+ getLoci: (pickingId: PickingId) => Loci | null
}
\ No newline at end of file
diff --git a/src/mol-geo/representation/structure/bond.ts b/src/mol-geo/representation/structure/bond.ts
index 06addb9a00ac0da36480f4146ef787869f28f7c5..ee73d7bd93cf3b5bd49d7b0ec6e5e57cd907d58d 100644
--- a/src/mol-geo/representation/structure/bond.ts
+++ b/src/mol-geo/representation/structure/bond.ts
@@ -21,6 +21,7 @@ import { MeshBuilder } from '../../shape/mesh-builder';
import { Vec3, Mat4 } from 'mol-math/linear-algebra';
import { createUniformColor } from '../../util/color-data';
import { defaults } from 'mol-util';
+import { SortedArray } from 'mol-data/int';
function createBondMesh(unit: Unit, mesh?: Mesh) {
return Task.create('Cylinder mesh', async ctx => {
@@ -31,7 +32,7 @@ function createBondMesh(unit: Unit, mesh?: Mesh) {
if (!count) return Mesh.createEmpty(mesh)
- // TODO calculate properly
+ // TODO calculate vertextCount properly
const vertexCount = 32 * count
const meshBuilder = MeshBuilder.create(vertexCount, vertexCount / 2, mesh)
@@ -91,7 +92,7 @@ export default function Bond(): UnitsRepresentation<BondProps> {
let cylinders: MeshRenderObject
let currentProps: typeof DefaultBondProps
let mesh: Mesh
- // let currentGroup: Unit.SymmetryGroup
+ let currentGroup: Unit.SymmetryGroup
// let vertexMap: VertexMap
return {
@@ -101,7 +102,7 @@ export default function Bond(): UnitsRepresentation<BondProps> {
return Task.create('Bond.create', async ctx => {
renderObjects.length = 0 // clear
- // currentGroup = group
+ currentGroup = group
mesh = await createBondMesh(group.units[0]).runAsChild(ctx, 'Computing bond mesh')
// console.log(mesh)
@@ -165,13 +166,12 @@ export default function Bond(): UnitsRepresentation<BondProps> {
return true
})
},
- getLocation(pickingId: PickingId) {
+ getLoci(pickingId: PickingId) {
// const { objectId, instanceId, elementId } = pickingId
// if (cylinders.id === objectId) {
- // const l = Element.Location()
- // l.unit = currentGroup.units[instanceId]
- // l.element = currentGroup.elements[elementId]
- // return l
+ // const unit = currentGroup.units[instanceId]
+ // const elements = SortedArray.ofSingleton(currentGroup.elements[elementId])
+ // return Element.Loci([{ unit, elements }])
// }
return null
}
diff --git a/src/mol-geo/representation/structure/index.ts b/src/mol-geo/representation/structure/index.ts
index fdddec8de9566704904b87b7a04f1a4b60b0ce48..6512d2f677841370afeaa71e4e2545f9f135b3d8 100644
--- a/src/mol-geo/representation/structure/index.ts
+++ b/src/mol-geo/representation/structure/index.ts
@@ -5,26 +5,26 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-import { Structure, StructureSymmetry, Unit, Element, Queries } from 'mol-model/structure';
+import { Structure, StructureSymmetry, Unit } from 'mol-model/structure';
import { Task } from 'mol-task'
import { RenderObject } from 'mol-gl/render-object';
import { Representation, RepresentationProps } from '..';
import { ColorTheme } from '../../theme';
-import { PickingId, PickingInfo } from '../../util/picking';
+import { PickingId } from '../../util/picking';
+import { Loci } from 'mol-model/loci';
export interface UnitsRepresentation<P> {
renderObjects: ReadonlyArray<RenderObject>
create: (group: Unit.SymmetryGroup, props: P) => Task<void>
update: (props: P) => Task<boolean>
- getLocation: (pickingId: PickingId) => Element.Location | null
+ getLoci: (pickingId: PickingId) => Loci | null
}
export interface StructureRepresentation<P extends RepresentationProps = {}> extends Representation<Structure, P> {
renderObjects: ReadonlyArray<RenderObject>
create: (structure: Structure, props?: P) => Task<void>
update: (props: P) => Task<void>
- getLocation: (pickingId: PickingId) => Element.Location | null
- getLabel: (pickingId: PickingId) => PickingInfo | null
+ getLoci: (pickingId: PickingId) => Loci | null
}
interface GroupRepresentation<T> {
@@ -32,36 +32,6 @@ interface GroupRepresentation<T> {
group: Unit.SymmetryGroup
}
-function label(loc: Element.Location) {
- const model = loc.unit.model.label
- const instance = loc.unit.conformation.operator.name
- let element = ''
-
- if (Unit.isAtomic(loc.unit)) {
- const asym_id = Queries.props.chain.auth_asym_id(loc)
- const seq_id = Queries.props.residue.auth_seq_id(loc)
- const comp_id = Queries.props.residue.auth_comp_id(loc)
- const atom_id = Queries.props.atom.auth_atom_id(loc)
- element = `[${comp_id}]${seq_id}:${asym_id}.${atom_id}`
- } else if (Unit.isCoarse(loc.unit)) {
- const asym_id = Queries.props.coarse.asym_id(loc)
- const seq_id_begin = Queries.props.coarse.seq_id_begin(loc)
- const seq_id_end = Queries.props.coarse.seq_id_end(loc)
- if (seq_id_begin === seq_id_end) {
- const entityKey = Queries.props.coarse.entityKey(loc)
- const seq = loc.unit.model.sequence.byEntityKey[entityKey]
- const comp_id = seq.compId.value(seq_id_begin)
- element = `[${comp_id}]${seq_id_begin}:${asym_id}`
- } else {
- element = `${seq_id_begin}-${seq_id_end}:${asym_id}`
- }
- } else {
- element = 'unknown'
- }
-
- return { label: `${model} ${instance} ${element}` }
-}
-
export const DefaultStructureProps = {
colorTheme: { name: 'instance-index' } as ColorTheme,
alpha: 1,
@@ -77,9 +47,9 @@ export function StructureRepresentation<P extends StructureProps>(reprCtor: () =
const groupReprs: GroupRepresentation<P>[] = []
// let currentProps: typeof DefaultStructureProps
- function getLocation(pickingId: PickingId) {
+ function getLoci(pickingId: PickingId) {
for (let i = 0, il = groupReprs.length; i < il; ++i) {
- const loc = groupReprs[i].repr.getLocation(pickingId)
+ const loc = groupReprs[i].repr.getLoci(pickingId)
if (loc) return loc
}
return null
@@ -121,10 +91,6 @@ export function StructureRepresentation<P extends StructureProps>(reprCtor: () =
}
})
},
- getLocation,
- getLabel(pickingId: PickingId) {
- const loc = getLocation(pickingId)
- return loc ? label(loc) : null
- }
+ getLoci
}
}
\ No newline at end of file
diff --git a/src/mol-geo/representation/structure/point.ts b/src/mol-geo/representation/structure/point.ts
index cf090acac8cafb697f1d0c96d60fe4794a843f5e..31aa640e5fc559c12cc85d80f75e97bfd583f83b 100644
--- a/src/mol-geo/representation/structure/point.ts
+++ b/src/mol-geo/representation/structure/point.ts
@@ -155,13 +155,12 @@ export default function Point(): UnitsRepresentation<PointProps> {
return false
})
},
- getLocation(pickingId: PickingId) {
+ getLoci(pickingId: PickingId) {
const { objectId, instanceId, elementId } = pickingId
if (points.id === objectId) {
- const l = Element.Location()
- l.unit = currentGroup.units[instanceId]
- l.element = currentGroup.elements[elementId]
- return l
+ const unit = currentGroup.units[instanceId]
+ const elements = SortedArray.ofSingleton(currentGroup.elements[elementId])
+ return Element.Loci([{ unit, elements }])
}
return null
}
diff --git a/src/mol-geo/representation/structure/spacefill.ts b/src/mol-geo/representation/structure/spacefill.ts
index abc4e389cf610ea15c102a215ae7f2b2b7a52b1d..3411e43bfc4e9167304273d03199b09e33d38056 100644
--- a/src/mol-geo/representation/structure/spacefill.ts
+++ b/src/mol-geo/representation/structure/spacefill.ts
@@ -19,6 +19,7 @@ import { RenderableState, MeshValues } from 'mol-gl/renderable';
import { getMeshData } from '../../util/mesh-data';
import { Mesh } from '../../shape/mesh';
import { PickingId } from '../../util/picking';
+import { SortedArray } from 'mol-data/int';
function createSpacefillMesh(unit: Unit, detail: number, mesh?: Mesh) {
let radius: Element.Property<number>
@@ -150,13 +151,12 @@ export default function Spacefill(): UnitsRepresentation<SpacefillProps> {
return true
})
},
- getLocation(pickingId: PickingId) {
+ getLoci(pickingId: PickingId) {
const { objectId, instanceId, elementId } = pickingId
if (spheres.id === objectId) {
- const l = Element.Location()
- l.unit = currentGroup.units[instanceId]
- l.element = currentGroup.elements[elementId]
- return l
+ const unit = currentGroup.units[instanceId]
+ const elements = SortedArray.ofSingleton(currentGroup.elements[elementId])
+ return Element.Loci([{ unit, elements }])
}
return null
}
diff --git a/src/mol-geo/representation/volume/index.ts b/src/mol-geo/representation/volume/index.ts
index f8edfdaad75d5dbce7d9e2c4fad7a793b9d02d56..b38ba274915eefd19b80d73b4cb98363f8a1b795 100644
--- a/src/mol-geo/representation/volume/index.ts
+++ b/src/mol-geo/representation/volume/index.ts
@@ -9,6 +9,7 @@ import { RenderObject } from 'mol-gl/render-object';
import { RepresentationProps, Representation } from '..';
import { VolumeData } from 'mol-model/volume';
import { PickingId, PickingInfo } from '../../util/picking';
+import { Loci } from 'mol-model/loci';
export interface VolumeElementRepresentation<P> {
renderObjects: ReadonlyArray<RenderObject>
@@ -21,7 +22,7 @@ export interface VolumeRepresentation<P extends RepresentationProps = {}> extend
renderObjects: ReadonlyArray<RenderObject>
create: (volumeData: VolumeData, props?: P) => Task<void>
update: (props: P) => Task<void>
- getLabel: (pickingId: PickingId) => PickingInfo | null
+ getLoci: (pickingId: PickingId) => Loci | null
}
export function VolumeRepresentation<P>(reprCtor: () => VolumeElementRepresentation<P>): VolumeRepresentation<P> {
@@ -39,7 +40,8 @@ export function VolumeRepresentation<P>(reprCtor: () => VolumeElementRepresentat
update(props: P) {
return Task.create('VolumeRepresentation.update', async ctx => {})
},
- getLabel(pickingId: PickingId) {
+ getLoci(pickingId: PickingId) {
+ // TODO
return null
}
}
diff --git a/src/mol-model/loci.ts b/src/mol-model/loci.ts
new file mode 100644
index 0000000000000000000000000000000000000000..81fba647830710cb78043dbc1ccb6786a441a6aa
--- /dev/null
+++ b/src/mol-model/loci.ts
@@ -0,0 +1,10 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Element } from './structure'
+import { Bond } from './structure/structure/unit/bonds'
+
+export type Loci = Element.Loci | Bond.Loci
\ No newline at end of file
diff --git a/src/mol-view/label.ts b/src/mol-view/label.ts
new file mode 100644
index 0000000000000000000000000000000000000000..bc6e7d76835653d13cc7c4822c4d82e14b5cb19f
--- /dev/null
+++ b/src/mol-view/label.ts
@@ -0,0 +1,55 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import { Unit, Element, Queries } from 'mol-model/structure';
+import { Bond } from 'mol-model/structure/structure/unit/bonds';
+import { Loci } from 'mol-model/loci';
+
+export function labelFirst(loci: Loci) {
+ if(Element.isLoci(loci)) {
+ const e = loci.elements[0]
+ if (e && e.elements[0] !== undefined) {
+ return elementLabel(Element.Location(e.unit, e.elements[0]))
+ }
+ } else if (Bond.isLoci(loci)) {
+ const bond = loci.bonds[0]
+ if (bond) {
+ return `${elementLabel(bond.a)} - ${elementLabel(bond.b)}`
+ }
+ }
+ return ''
+}
+
+export function elementLabel(loc: Element.Location) {
+ const model = loc.unit.model.label
+ const instance = loc.unit.conformation.operator.name
+ let element = ''
+
+ if (Unit.isAtomic(loc.unit)) {
+ const asym_id = Queries.props.chain.auth_asym_id(loc)
+ const seq_id = Queries.props.residue.auth_seq_id(loc)
+ const comp_id = Queries.props.residue.auth_comp_id(loc)
+ const atom_id = Queries.props.atom.auth_atom_id(loc)
+ element = `[${comp_id}]${seq_id}:${asym_id}.${atom_id}`
+ } else if (Unit.isCoarse(loc.unit)) {
+ const asym_id = Queries.props.coarse.asym_id(loc)
+ const seq_id_begin = Queries.props.coarse.seq_id_begin(loc)
+ const seq_id_end = Queries.props.coarse.seq_id_end(loc)
+ if (seq_id_begin === seq_id_end) {
+ const entityKey = Queries.props.coarse.entityKey(loc)
+ const seq = loc.unit.model.sequence.byEntityKey[entityKey]
+ const comp_id = seq.compId.value(seq_id_begin)
+ element = `[${comp_id}]${seq_id_begin}:${asym_id}`
+ } else {
+ element = `${seq_id_begin}-${seq_id_end}:${asym_id}`
+ }
+ } else {
+ element = 'unknown'
+ }
+
+ return `${model} ${instance} ${element}`
+}
\ No newline at end of file
diff --git a/src/mol-view/viewer.ts b/src/mol-view/viewer.ts
index e2a6dc57ef38e03d0279dddcebdc749afb257d0f..c0b89c6fed96494b4e9c8feed020bab948dcb4f4 100644
--- a/src/mol-view/viewer.ts
+++ b/src/mol-view/viewer.ts
@@ -22,6 +22,7 @@ import { createRenderTarget } from 'mol-gl/webgl/render-target';
import Scene from 'mol-gl/scene';
import { RenderVariant } from 'mol-gl/webgl/render-item';
import { PickingId, decodeIdRGBA } from 'mol-geo/util/picking';
+import { labelFirst } from './label';
interface Viewer {
center: (p: Vec3) => void
@@ -80,8 +81,8 @@ namespace Viewer {
const p = identify(x, y)
let label = ''
reprMap.forEach((roSet, repr) => {
- const info = repr.getLabel(p)
- if (info) label = info.label
+ const loci = repr.getLoci(p)
+ if (loci) label = labelFirst(loci)
repr.update({ hoverSelection: p }).run().then(() => {
scene.update()
requestDraw()