occ::solvent::draco Namespace Reference

Functions
Vec	coordination_numbers (const IVec &nums, const Mat3N &pos_bohr)
Vec	smd_coulomb_radii (const Vec &charges, const IVec &nums, const Mat3N &pos_bohr, const SMDSolventParameters &)

Function Documentation

coordination_numbers()

Vec occ::solvent::draco::coordination_numbers	(	const IVec &	nums,
		const Mat3N &	pos_bohr
	)

smd_coulomb_radii()

Vec occ::solvent::draco::smd_coulomb_radii	(	const Vec &	charges,
		const IVec &	nums,
		const Mat3N &	pos_bohr,
		const SMDSolventParameters &
	)