occ::solvent::surface Namespace Reference

Classes
struct	Surface

Functions
Surface	solvent_surface (const Vec &radii, const IVec &atomic_numbers, const Mat3N &positions, double solvent_radius_angs=0.4)
IVec	nearest_atom_index (const Mat3N &atom_positions, const Mat3N &element_centers)

Function Documentation

nearest_atom_index()

IVec occ::solvent::surface::nearest_atom_index	(	const Mat3N &	atom_positions,
		const Mat3N &	element_centers
	)

solvent_surface()

Surface occ::solvent::surface::solvent_surface	(	const Vec &	radii,
		const IVec &	atomic_numbers,
		const Mat3N &	positions,
		double	solvent_radius_angs = 0.4
	)