remove cantor-pair use

CHANGELOG.md

@@ -8,13 +8,14 @@ Note that since we don't clearly distinguish between a public and private interf
 
 - Make `PluginContext.initContainer` checkered canvas background optional
 - Store URL of downloaded assets to detect zip/gzip based on extension
+- Add optional `operator.key`; can be referenced in `IndexPairBonds`
 
 ## [v3.23.0] - 2022-10-19
 
 - Add `PluginContext.initContainer/mount/unmount` methods; these should make it easier to reuse a plugin context with both custom and built-in UI
 - Add `PluginContext.canvas3dInitialized`
 - `createPluginUI` now resolves after the 3d canvas has been initialized
-- Change EM Volume Streaming default from `Whote Structure` to `Auto`
+- Change EM Volume Streaming default from `Whole Structure` to `Auto`
 
 ## [v3.22.0] - 2022-10-17
 

src/mol-model-formats/structure/property/bonds/index-pair.ts

@@ -14,8 +14,8 @@ import { ElementIndex } from '../../../../mol-model/structure';
 
 export type IndexPairsProps = {
     readonly key: ArrayLike<number>
-    /** Sorted contor-paired operator keys */
-    readonly operator: ArrayLike<number>
+    readonly operatorA: ArrayLike<number>
+    readonly operatorB: ArrayLike<number>
     readonly order: ArrayLike<number>
     readonly distance: ArrayLike<number>
     readonly flag: ArrayLike<BondType.Flag>
@@ -26,20 +26,22 @@ export type IndexPairBonds = { bonds: IndexPairs, maxDistance: number }
 function getGraph(indexA: ArrayLike<ElementIndex>, indexB: ArrayLike<ElementIndex>, props: Partial<IndexPairsProps>, count: number): IndexPairs {
     const builder = new IntAdjacencyGraph.EdgeBuilder(count, indexA, indexB);
     const key = new Int32Array(builder.slotCount);
-    const operator = new Array(builder.slotCount);
+    const operatorA = new Array(builder.slotCount);
+    const operatorB = new Array(builder.slotCount);
     const order = new Int8Array(builder.slotCount);
     const distance = new Array(builder.slotCount);
     const flag = new Array(builder.slotCount);
     for (let i = 0, _i = builder.edgeCount; i < _i; i++) {
         builder.addNextEdge();
         builder.assignProperty(key, props.key ? props.key[i] : -1);
-        builder.assignProperty(operator, props.operator ? props.operator[i] : -1);
+        builder.assignProperty(operatorA, props.operatorA ? props.operatorA[i] : -1);
+        builder.assignProperty(operatorB, props.operatorB ? props.operatorB[i] : -1);
         builder.assignProperty(order, props.order ? props.order[i] : 1);
         builder.assignProperty(distance, props.distance ? props.distance[i] : -1);
         builder.assignProperty(flag, props.flag ? props.flag[i] : BondType.Flag.Covalent);
     }
 
-    return builder.createGraph({ key, operator, order, distance, flag });
+    return builder.createGraph({ key, operatorA, operatorB, order, distance, flag });
 }
 
 export namespace IndexPairBonds {
@@ -54,10 +56,10 @@ export namespace IndexPairBonds {
             indexA: Column<number>,
             indexB: Column<number>,
             key?: Column<number>,
-            /**
-             * Sorted contor-paired operator keys. Used in bond computation.
-             */
-            operator?: Column<number>,
+            /** Operator key for indexA. Used in bond computation. */
+            operatorA?: Column<number>,
+            /** Operator key for indexB. Used in bond computation. */
+            operatorB?: Column<number>,
             order?: Column<number>,
             /**
              * Useful for bonds in periodic cells. That is, only bonds within the given
@@ -91,12 +93,13 @@ export namespace IndexPairBonds {
         const indexA = pairs.indexA.toArray() as ArrayLike<ElementIndex>;
         const indexB = pairs.indexB.toArray() as ArrayLike<ElementIndex>;
         const key = pairs.key && pairs.key.toArray();
-        const operator = pairs.operator && pairs.operator.toArray();
+        const operatorA = pairs.operatorA && pairs.operatorA.toArray();
+        const operatorB = pairs.operatorB && pairs.operatorB.toArray();
         const order = pairs.order && pairs.order.toArray();
         const distance = pairs.distance && pairs.distance.toArray();
         const flag = pairs.flag && pairs.flag.toArray();
         return {
-            bonds: getGraph(indexA, indexB, { key, operator, order, distance, flag }, count),
+            bonds: getGraph(indexA, indexB, { key, operatorA, operatorB, order, distance, flag }, count),
             maxDistance: p.maxDistance
         };
     }

src/mol-model/structure/structure/unit/bonds/inter-compute.ts

@@ -20,7 +20,6 @@ import { InterUnitGraph } from '../../../../../mol-math/graph/inter-unit-graph';
 import { StructConn } from '../../../../../mol-model-formats/structure/property/bonds/struct_conn';
 import { equalEps } from '../../../../../mol-math/linear-algebra/3d/common';
 import { Model } from '../../../model';
-import { sortedCantorPairing } from '../../../../../mol-data/util';
 
 // avoiding namespace lookup improved performance in Chrome (Aug 2020)
 const v3distance = Vec3.distance;
@@ -72,7 +71,8 @@ function findPairBonds(unitA: Unit.Atomic, unitB: Unit.Atomic, props: BondComput
     const testDistanceSq = (bRadius + maxRadius) * (bRadius + maxRadius);
 
     builder.startUnitPair(unitA.id, unitB.id);
-    const opPairKey = sortedCantorPairing(unitA.conformation.operator.key, unitB.conformation.operator.key);
+    const opKeyA = unitA.conformation.operator.key;
+    const opKeyB = unitB.conformation.operator.key;
 
     for (let _aI = 0 as StructureElement.UnitIndex; _aI < atomCount; _aI++) {
         const aI = atomsA[_aI];
@@ -82,7 +82,7 @@ function findPairBonds(unitA: Unit.Atomic, unitB: Unit.Atomic, props: BondComput
 
         if (!props.forceCompute && indexPairs) {
             const { maxDistance } = indexPairs;
-            const { offset, b, edgeProps: { order, distance, flag, key, operator } } = indexPairs.bonds;
+            const { offset, b, edgeProps: { order, distance, flag, key, operatorA, operatorB } } = indexPairs.bonds;
 
             const srcA = sourceIndex.value(aI);
             const aeI = getElementIdx(type_symbolA.value(aI));
@@ -92,8 +92,9 @@ function findPairBonds(unitA: Unit.Atomic, unitB: Unit.Atomic, props: BondComput
                 const _bI = SortedArray.indexOf(unitB.elements, bI) as StructureElement.UnitIndex;
                 if (_bI < 0) continue;
 
-                const op = operator[i];
-                if (op >= 0 && opPairKey !== op) continue;
+                const opA = operatorA[i];
+                const opB = operatorB[i];
+                if ((opA >= 0 && opA !== opKeyA) || (opB >= 0 && opB !== opKeyB)) continue;
 
                 const beI = getElementIdx(type_symbolA.value(bI));
 

src/mol-model/structure/structure/unit/bonds/intra-compute.ts

@@ -20,7 +20,6 @@ import { Vec3 } from '../../../../../mol-math/linear-algebra';
 import { ElementIndex } from '../../../model/indexing';
 import { equalEps } from '../../../../../mol-math/linear-algebra/3d/common';
 import { Model } from '../../../model/model';
-import { sortedCantorPairing } from '../../../../../mol-data/util';
 
 // avoiding namespace lookup improved performance in Chrome (Aug 2020)
 const v3distance = Vec3.distance;
@@ -56,7 +55,7 @@ function findIndexPairBonds(unit: Unit.Atomic) {
     const { type_symbol } = unit.model.atomicHierarchy.atoms;
     const atomCount = unit.elements.length;
     const { maxDistance } = indexPairs;
-    const { offset, b, edgeProps: { order, distance, flag, key, operator } } = indexPairs.bonds;
+    const { offset, b, edgeProps: { order, distance, flag, key, operatorA, operatorB } } = indexPairs.bonds;
 
     const { atomSourceIndex: sourceIndex } = unit.model.atomicHierarchy;
     const { invertedIndex } = Model.getInvertedAtomSourceIndex(unit.model);
@@ -67,7 +66,7 @@ function findIndexPairBonds(unit: Unit.Atomic) {
     const orders: number[] = [];
     const keys: number[] = [];
 
-    const opPairKey = sortedCantorPairing(unit.conformation.operator.key, unit.conformation.operator.key);
+    const opKey = unit.conformation.operator.key;
 
     for (let _aI = 0 as StructureElement.UnitIndex; _aI < atomCount; _aI++) {
         const aI = atoms[_aI];
@@ -83,8 +82,9 @@ function findIndexPairBonds(unit: Unit.Atomic) {
             const _bI = SortedArray.indexOf(unit.elements, bI) as StructureElement.UnitIndex;
             if (_bI < 0) continue;
 
-            const op = operator[i];
-            if (op >= 0 && opPairKey !== op) continue;
+            const opA = operatorA[i];
+            const opB = operatorB[i];
+            if ((opA >= 0 && opA !== opKey) || (opB >= 0 && opB !== opKey)) continue;
 
             const beI = getElementIdx(type_symbol.value(bI));