diff --git a/src/mol-model/structure/structure/element.ts b/src/mol-model/structure/structure/element.ts
index 7d182793309d9163aa212152827bb349c026cb98..3e0ec4ec82004ed7b7d30d7d4a56716a61a35acd 100644
--- a/src/mol-model/structure/structure/element.ts
+++ b/src/mol-model/structure/structure/element.ts
@@ -254,11 +254,19 @@ namespace StructureElement {
}
if (loci.elements.length === 0) return MS.struct.generator.empty();
- const sourceIndices = UniqueArray.create<number, number>();
+ const sourceIndexMap = new Map<string, UniqueArray<number, number>>();
const el = StructureElement.create(), p = StructureProperties.atom.sourceIndex;
for (const e of loci.elements) {
const { indices } = e;
const { elements } = e.unit;
+ const opName = e.unit.conformation.operator.name;
+
+ let sourceIndices: UniqueArray<number, number>;
+ if (sourceIndexMap.has(opName)) sourceIndices = sourceIndexMap.get(opName)!;
+ else {
+ sourceIndices = UniqueArray.create<number, number>();
+ sourceIndexMap.set(opName, sourceIndices);
+ }
el.unit = e.unit;
for (let i = 0, _i = OrderedSet.size(indices); i < _i; i++) {
@@ -268,7 +276,20 @@ namespace StructureElement {
}
}
- const xs = sourceIndices.array;
+ const byOpName: Expression[] = [];
+ const keys = sourceIndexMap.keys();
+ while (true) {
+ const k = keys.next();
+ if (k.done) break;
+ byOpName.push(getOpNameQuery(k.value, sourceIndexMap.get(k.value)!.array));
+ }
+
+ return MS.struct.modifier.union([
+ byOpName.length === 1 ? byOpName[0] : MS.struct.combinator.merge.apply(null, byOpName)
+ ]);
+ }
+
+ function getOpNameQuery(opName: string, xs: number[]) {
sortArray(xs);
const ranges: number[] = [];
@@ -304,7 +325,7 @@ namespace StructureElement {
return MS.struct.generator.atomGroups({
'atom-test': tests.length > 1 ? MS.core.logic.or.apply(null, tests) : tests[0],
- 'group-by': 0
+ 'chain-test': MS.core.rel.eq([MS.struct.atomProperty.core.operatorName(), opName])
});
}
}
diff --git a/src/mol-script/language/symbol-table/structure-query.ts b/src/mol-script/language/symbol-table/structure-query.ts
index 1d87ccf8a62a6b4abd7ee496664acb2210752bbc..4f9f7377efb220f0dbb65717677675540095a9d1 100644
--- a/src/mol-script/language/symbol-table/structure-query.ts
+++ b/src/mol-script/language/symbol-table/structure-query.ts
@@ -249,6 +249,7 @@ const atomProperty = {
}), Type.Num, 'Number of bonds (by default only covalent bonds are counted).'),
sourceIndex: atomProp(Type.Num, 'Index of the atom/element in the input file.'),
+ operatorName: atomProp(Type.Str, 'Name of the symmetry operator applied to this element.'),
},
topology: {
diff --git a/src/mol-script/runtime/query/table.ts b/src/mol-script/runtime/query/table.ts
index 7e48327940d58dd3913730897b2a514eb9a566eb..ba1072a587beb9c0c8ed2bf3b83dac130894b7f8 100644
--- a/src/mol-script/runtime/query/table.ts
+++ b/src/mol-script/runtime/query/table.ts
@@ -206,9 +206,14 @@ const symbols = [
elementRadius: xs['atom-radius']
})(ctx)),
D(MolScript.structureQuery.modifier.wholeResidues, (ctx, xs) => Queries.modifiers.wholeResidues(xs[0] as any)(ctx)),
+ D(MolScript.structureQuery.modifier.union, (ctx, xs) => Queries.modifiers.union(xs[0] as any)(ctx)),
D(MolScript.structureQuery.modifier.expandProperty, (ctx, xs) => Queries.modifiers.expandProperty(xs[0] as any, xs['property'])(ctx)),
D(MolScript.structureQuery.modifier.exceptBy, (ctx, xs) => Queries.modifiers.exceptBy(xs[0] as any, xs['by'] as any)(ctx)),
+ // ============= COMBINATORS ================
+
+ D(MolScript.structureQuery.combinator.merge, (ctx, xs) => Queries.combinators.merge(xs as any)(ctx)),
+
// ============= ATOM PROPERTIES ================
// ~~~ CORE ~~~
@@ -220,6 +225,7 @@ const symbols = [
D(MolScript.structureQuery.atomProperty.core.y, atomProp(StructureProperties.atom.y)),
D(MolScript.structureQuery.atomProperty.core.z, atomProp(StructureProperties.atom.z)),
D(MolScript.structureQuery.atomProperty.core.sourceIndex, atomProp(StructureProperties.atom.sourceIndex)),
+ D(MolScript.structureQuery.atomProperty.core.operatorName, atomProp(StructureProperties.unit.operator_name)),
D(MolScript.structureQuery.atomProperty.core.atomKey, (ctx, _) => cantorPairing(ctx.element.unit.id, ctx.element.element)),
// TODO:
diff --git a/src/mol-script/script/mol-script/symbols.ts b/src/mol-script/script/mol-script/symbols.ts
index 43aa954f111bcb83f046ecfb26eec59eaf2b88c6..0c4826f7ffc685e85a84b9617b83188def6a6e06 100644
--- a/src/mol-script/script/mol-script/symbols.ts
+++ b/src/mol-script/script/mol-script/symbols.ts
@@ -7,7 +7,6 @@
import { UniqueArray } from 'mol-data/generic';
import Expression from '../../language/expression';
import { Argument, MSymbol } from '../../language/symbol';
-//import * as M from './macro'
import { MolScriptSymbolTable as MolScript } from '../../language/symbol-table';
import Type from '../../language/type';
@@ -197,6 +196,7 @@ export const SymbolTable = [
Alias(MolScript.structureQuery.atomProperty.core.y, 'atom.y'),
Alias(MolScript.structureQuery.atomProperty.core.z, 'atom.z'),
Alias(MolScript.structureQuery.atomProperty.core.sourceIndex, 'atom.src-index'),
+ Alias(MolScript.structureQuery.atomProperty.core.operatorName, 'atom.op-name'),
Alias(MolScript.structureQuery.atomProperty.core.atomKey, 'atom.key'),
Alias(MolScript.structureQuery.atomProperty.core.bondCount, 'atom.bond-count'),
@@ -343,4 +343,4 @@ export function transpileMolScript(expr: Expression) {
// if (a.length === b.length) return (a < b) as any;
// return a.length - b.length;
// });
-//export default [...sortedSymbols, ...NamedArgs.map(a => ':' + a), ...Constants];
\ No newline at end of file
+// export default [...sortedSymbols, ...NamedArgs.map(a => ':' + a), ...Constants];
\ No newline at end of file