traceOnly: check for BB as well

src/mol-model-props/computed/accessible-surface-area/shrake-rupley.ts

@@ -19,7 +19,7 @@ export const ShrakeRupleyComputationParams = {
     probeSize: PD.Numeric(1.4, { min: 0.1, max: 4, step: 0.01 }, { description: 'Corresponds to the size of a water molecule: 1.4 (original paper), 1.5 (occassionally used)' }),
     // buriedRasaThreshold: PD.Numeric(0.16, { min: 0.0, max: 1.0 }, { description: 'below this cutoff of relative accessible surface area a residue will be considered buried - see: Rost B, Sander C: Conservation and prediction of solvent accessibility in protein families. Proteins 1994.' }),
     nonPolymer: PD.Boolean(false, { description: 'Include non-polymer atoms as occluders.' }),
-    traceOnly: PD.Boolean(false, { description: 'Compute only using alpha-carbons, if true increase probeSize accordingly (e.g., 4 A).' })
+    traceOnly: PD.Boolean(false, { description: 'Compute only using alpha-carbons, if true increase probeSize accordingly (e.g., 4 A). Considers only canonical amino acids.' })
 };
 export type ShrakeRupleyComputationParams = typeof ShrakeRupleyComputationParams
 export type ShrakeRupleyComputationProps = PD.Values<ShrakeRupleyComputationParams>

src/mol-model-props/computed/accessible-surface-area/shrake-rupley/radii.ts

@@ -53,7 +53,7 @@ export function assignRadiusForHeavyAtoms(ctx: ShrakeRupleyContext) {
             const atomId = label_atom_id(l);
             const moleculeType = getElementMoleculeType(unit, eI);
             // skip water and optionally non-polymer groups
-            if (moleculeType === MoleculeType.Water || (!ctx.nonPolymer && !isPolymer(moleculeType)) || (ctx.traceOnly && (atomId !== 'CA' || !MaxAsa[label_comp_id(l)]))) {
+            if (moleculeType === MoleculeType.Water || (!ctx.nonPolymer && !isPolymer(moleculeType)) || (ctx.traceOnly && ((atomId !== 'CA' && atomId !== 'BB') || !MaxAsa[label_comp_id(l)]))) {
                 atomRadiusType[mj] = VdWLookup[0];
                 serialResidueIndex[mj] = -1;
                 continue;