add operator Loci granularity

CHANGELOG.md

@@ -14,6 +14,7 @@ Note that since we don't clearly distinguish between a public and private interf
 - Handle more residue/atom names commonly used in force-fields
 - Add USDZ support to ``geo-export`` extension.
 - Fix `includeParent` support for multi-instance bond visuals.
+- Add `operator` Loci granularity, selecting everything with the same operator name.
 
 ## [v2.1.0] - 2021-07-05
 

src/mol-model/loci.ts

@@ -231,6 +231,11 @@ namespace Loci {
                 ? StructureElement.Loci.extendToWholeModels(loci)
                 : loci;
         },
+        'operator': (loci: Loci) => {
+            return StructureElement.Loci.is(loci)
+                ? StructureElement.Loci.extendToWholeOperators(loci)
+                : loci;
+        },
         'structure': (loci: Loci) => {
             return StructureElement.Loci.is(loci)
                 ? Structure.toStructureElementLoci(loci.structure)

src/mol-model/structure/structure/element/loci.ts

@@ -488,6 +488,27 @@ export namespace Loci {
         return Loci(loci.structure, elements);
     }
 
+    export function extendToWholeOperators(loci: Loci): Loci {
+        const elements: Loci['elements'][0][] = [];
+        const operators = new Set<string>();
+        const { units } = loci.structure;
+
+        for (let i = 0, len = loci.elements.length; i < len; i++) {
+            const e = loci.elements[i];
+            operators.add(e.unit.conformation.operator.name);
+        }
+
+        for (let i = 0, il = units.length; i < il; ++i) {
+            const unit = units[i];
+            if (operators.has(unit.conformation.operator.name)) {
+                const indices = OrderedSet.ofBounds(0, unit.elements.length) as OrderedSet<UnitIndex>;
+                elements[elements.length] = { unit, indices };
+            }
+        }
+
+        return Loci(loci.structure, elements);
+    }
+
     //
 
     const boundaryHelper = new BoundaryHelper('98');