class NumericalSurface {

    public Map<IAtom, List<Point3d>> getAtomSurfaceMap() {
        Map<IAtom,List<Point3d>> map = new HashMap<>();
        for (int i = 0; i < this.surfPoints.length; i++) {
            if (!this.surfPoints[i].isEmpty())
                map.put(this.atoms[i], Collections.unmodifiableList(this.surfPoints[i]));
        }
        return map;
    }

    public  NumericalSurface(IAtomContainer atomContainer);
    public  NumericalSurface(IAtomContainer atomContainer, double solventRadius, int tesslevel);

}