message: fix coloring for trace-only ASA calc
diff: @@ -45,7 +45,7 @@ export function assignRadiusForHeavyAtoms(ctx: ShrakeRupleyContext) {
  // skip hydrogen atoms
  if (isHydrogen(elementIdx)) {
  - atomRadiusType[mj] = VdWLookup[0];
  + atomRadiusType[mj] = 0;
  serialResidueIndex[mj] = -1;
  continue;
  }
  @@ -53,13 +53,18 @@ 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' && atomId !== 'BB') || !MaxAsa[label_comp_id(l)]))) {
  - atomRadiusType[mj] = VdWLookup[0];
  + if (moleculeType === MoleculeType.Water || (!ctx.nonPolymer && !isPolymer(moleculeType))) {
  + atomRadiusType[mj] = 0;
  serialResidueIndex[mj] = -1;
  continue;
  }
  const compId = label_comp_id(l);
  + if (ctx.traceOnly && ((atomId !== 'CA' && atomId !== 'BB') || !MaxAsa[compId])) {
  + atomRadiusType[mj] = 0;
  + serialResidueIndex[mj] = serialResidueIdx;
  + continue;
  + }
  if (isNucleic(moleculeType)) {
  atomRadiusType[mj] = determineRadiusNucl(atomId, element, compId);
  