options obj for alignAndSuperposeWithSIFTSMapping

src/mol-model/structure/structure/util/superposition-sifts-mapping.ts

@@ -24,7 +24,7 @@ export interface AlignmentResult {
     failedPairs: [number, number][]
 }
 
-export function alignAndSuperposeWithSIFTSMapping(structures: Structure[], traceOnly: boolean = true): AlignmentResult {
+export function alignAndSuperposeWithSIFTSMapping(structures: Structure[], options?: { traceOnly?: boolean }): AlignmentResult {
     const indexMap = new Map<string, IndexEntry>();
 
     for (let i = 0; i < structures.length; i++) {
@@ -45,7 +45,7 @@ export function alignAndSuperposeWithSIFTSMapping(structures: Structure[], trace
         if (p.count === 0) {
             zeroOverlapPairs.push([p.i, p.j]);
         } else {
-            const [a, b] = getPositionTables(index, p.i, p.j, p.count, traceOnly);
+            const [a, b] = getPositionTables(index, p.i, p.j, p.count, options?.traceOnly ?? true);
             const transform = MinimizeRmsd.compute({ a, b });
             if (Number.isNaN(transform.rmsd)) {
                 failedPairs.push([p.i, p.j]);

src/mol-plugin-ui/structure/superposition.tsx

@@ -177,9 +177,10 @@ export class SuperpositionControls extends PurePluginUIComponent<{ }, Superposit
 
     superposeDb = async () => {
         const input = this.plugin.managers.structure.hierarchy.behaviors.selection.value.structures;
+        const traceOnly = this.state.options.traceOnly;
 
         const structures = input.map(s => s.cell.obj?.data!);
-        const { entries, failedPairs, zeroOverlapPairs } = alignAndSuperposeWithSIFTSMapping(structures, this.state.options.traceOnly);
+        const { entries, failedPairs, zeroOverlapPairs } = alignAndSuperposeWithSIFTSMapping(structures, { traceOnly });
 
         let rmsd = 0;