diff --git a/src/mol-plugin/ui/sequence.tsx b/src/mol-plugin/ui/sequence.tsx
index 5eaaf0edaeeb97febf91c8694bb2eaa8c691c7c4..2a6ad283df367ce25a2d6760c3db0647379e8114 100644
--- a/src/mol-plugin/ui/sequence.tsx
+++ b/src/mol-plugin/ui/sequence.tsx
@@ -27,11 +27,18 @@ function opKey(l: StructureElement.Location) {
return `${ids.sort().join(',')}|${ncs}|${hkl}|${spgrOp}`
}
+function splitModelEntityId(modelEntityId: string) {
+ const [ modelIdx, entityId ] = modelEntityId.split('|')
+ return [ parseInt(modelIdx), entityId ]
+}
+
function getSequenceWrapper(state: SequenceViewState, structureSelection: StructureElementSelectionManager): SequenceWrapper.Any | undefined {
- const { structure, entityId, invariantUnitId, operatorKey } = state
+ const { structure, modelEntityId, invariantUnitId, operatorKey } = state
const l = StructureElement.Location.create()
+ const [ modelIdx, entityId ] = splitModelEntityId(modelEntityId)
for (const unit of structure.units) {
StructureElement.Location.set(l, unit, unit.elements[0])
+ if (structure.getModelIndex(unit.model) !== modelIdx) continue
if (SP.entity.id(l) !== entityId) continue
if (unit.invariantId !== invariantUnitId) continue
if (opKey(l) !== operatorKey) continue
@@ -43,7 +50,7 @@ function getSequenceWrapper(state: SequenceViewState, structureSelection: Struct
}
}
-function getEntityOptions(structure: Structure) {
+function getModelEntityOptions(structure: Structure) {
const options: [string, string][] = []
const l = StructureElement.Location.create()
const seen = new Set<string>()
@@ -51,25 +58,33 @@ function getEntityOptions(structure: Structure) {
for (const unit of structure.units) {
StructureElement.Location.set(l, unit, unit.elements[0])
const id = SP.entity.id(l)
- if (seen.has(id)) continue
+ const modelIdx = structure.getModelIndex(unit.model)
+ const key = `${modelIdx}|${id}`
+ if (seen.has(key)) continue
- const label = `${id}: ${SP.entity.pdbx_description(l).join(', ')}`
- options.push([ id, label ])
- seen.add(id)
+ let description = SP.entity.pdbx_description(l).join(', ')
+ if (description.startsWith('Polymer ') && structure.models.length > 1) {
+ description += ` (${structure.models[modelIdx].entry})`
+ }
+ const label = `${id}: ${description}`
+ options.push([ key, label ])
+ seen.add(key)
}
if (options.length === 0) options.push(['', 'No entities'])
return options
}
-function getUnitOptions(structure: Structure, entityId: string) {
+function getUnitOptions(structure: Structure, modelEntityId: string) {
const options: [number, string][] = []
const l = StructureElement.Location.create()
const seen = new Set<number>()
const water = new Map<string, number>()
+ const [ modelIdx, entityId ] = splitModelEntityId(modelEntityId)
for (const unit of structure.units) {
StructureElement.Location.set(l, unit, unit.elements[0])
+ if (structure.getModelIndex(unit.model) !== modelIdx) continue
if (SP.entity.id(l) !== entityId) continue
const id = unit.invariantId
@@ -98,13 +113,15 @@ function getUnitOptions(structure: Structure, entityId: string) {
return options
}
-function getOperatorOptions(structure: Structure, entityId: string, invariantUnitId: number) {
+function getOperatorOptions(structure: Structure, modelEntityId: string, invariantUnitId: number) {
const options: [string, string][] = []
const l = StructureElement.Location.create()
const seen = new Set<string>()
+ const [ modelIdx, entityId ] = splitModelEntityId(modelEntityId)
for (const unit of structure.units) {
StructureElement.Location.set(l, unit, unit.elements[0])
+ if (structure.getModelIndex(unit.model) !== modelIdx) continue
if (SP.entity.id(l) !== entityId) continue
if (unit.invariantId !== invariantUnitId) continue
@@ -135,13 +152,13 @@ function getStructureOptions(state: State) {
type SequenceViewState = {
structure: Structure,
structureRef: string,
- entityId: string,
+ modelEntityId: string,
invariantUnitId: number,
operatorKey: string
}
export class SequenceView extends PluginUIComponent<{ }, SequenceViewState> {
- state = { structure: Structure.Empty, structureRef: '', entityId: '', invariantUnitId: -1, operatorKey: '' }
+ state = { structure: Structure.Empty, structureRef: '', modelEntityId: '', invariantUnitId: -1, operatorKey: '' }
componentDidMount() {
if (this.plugin.state.dataState.select(StateSelection.Generators.rootsOfType(PSO.Molecule.Structure)).length > 0) this.setState(this.getInitialState())
@@ -180,18 +197,18 @@ export class SequenceView extends PluginUIComponent<{ }, SequenceViewState> {
// TODO reuse selected values from previous state if applicable
const structureRef = getStructureOptions(this.plugin.state.dataState)[0][0]
const structure = this.getStructure(structureRef)
- const entityId = getEntityOptions(structure)[0][0]
- const invariantUnitId = getUnitOptions(structure, entityId)[0][0]
- const operatorKey = getOperatorOptions(structure, entityId, invariantUnitId)[0][0]
- return { structure, structureRef, entityId, invariantUnitId, operatorKey }
+ const modelEntityId = getModelEntityOptions(structure)[0][0]
+ const invariantUnitId = getUnitOptions(structure, modelEntityId)[0][0]
+ const operatorKey = getOperatorOptions(structure, modelEntityId, invariantUnitId)[0][0]
+ return { structure, structureRef, modelEntityId, invariantUnitId, operatorKey }
}
private get params() {
- const { structure, entityId, invariantUnitId } = this.state
+ const { structure, modelEntityId, invariantUnitId } = this.state
const structureOptions = getStructureOptions(this.plugin.state.dataState)
- const entityOptions = getEntityOptions(structure)
- const unitOptions = getUnitOptions(structure, entityId)
- const operatorOptions = getOperatorOptions(structure, entityId, invariantUnitId)
+ const entityOptions = getModelEntityOptions(structure)
+ const unitOptions = getUnitOptions(structure, modelEntityId)
+ const operatorOptions = getOperatorOptions(structure, modelEntityId, invariantUnitId)
return {
structure: PD.Select(structureOptions[0][0], structureOptions, { shortLabel: true }),
entity: PD.Select(entityOptions[0][0], entityOptions, { shortLabel: true }),
@@ -203,7 +220,7 @@ export class SequenceView extends PluginUIComponent<{ }, SequenceViewState> {
private get values(): PD.Values<SequenceView['params']> {
return {
structure: this.state.structureRef,
- entity: this.state.entityId,
+ entity: this.state.modelEntityId,
unit: this.state.invariantUnitId,
operator: this.state.operatorKey
}
@@ -217,18 +234,18 @@ export class SequenceView extends PluginUIComponent<{ }, SequenceViewState> {
case 'structure':
state.structureRef = p.value
state.structure = this.getStructure(p.value)
- state.entityId = getEntityOptions(state.structure)[0][0]
- state.invariantUnitId = getUnitOptions(state.structure, state.entityId)[0][0]
- state.operatorKey = getOperatorOptions(state.structure, state.entityId, state.invariantUnitId)[0][0]
+ state.modelEntityId = getModelEntityOptions(state.structure)[0][0]
+ state.invariantUnitId = getUnitOptions(state.structure, state.modelEntityId)[0][0]
+ state.operatorKey = getOperatorOptions(state.structure, state.modelEntityId, state.invariantUnitId)[0][0]
break
case 'entity':
- state.entityId = p.value
- state.invariantUnitId = getUnitOptions(state.structure, state.entityId)[0][0]
- state.operatorKey = getOperatorOptions(state.structure, state.entityId, state.invariantUnitId)[0][0]
+ state.modelEntityId = p.value
+ state.invariantUnitId = getUnitOptions(state.structure, state.modelEntityId)[0][0]
+ state.operatorKey = getOperatorOptions(state.structure, state.modelEntityId, state.invariantUnitId)[0][0]
break
case 'unit':
state.invariantUnitId = p.value
- state.operatorKey = getOperatorOptions(state.structure, state.entityId, state.invariantUnitId)[0][0]
+ state.operatorKey = getOperatorOptions(state.structure, state.modelEntityId, state.invariantUnitId)[0][0]
break
case 'operator':
state.operatorKey = p.value