occ::solvent::smd Namespace Reference

Functions
Vec	atomic_surface_tension (const SMDSolventParameters &, const IVec &, const Mat3N &)
Vec	atomic_surface_tension (const SMDSolventParameters &, const IVec &, const Mat3N &, const Vec &)
Vec	intrinsic_coulomb_radii (const IVec &nums, const SMDSolventParameters &)
Vec	cds_radii (const IVec &nums, const SMDSolventParameters &)
Vec	intrinsic_coulomb_radii (const std::vector< core::Atom > &, const SMDSolventParameters &)
Vec	cds_radii (const std::vector< core::Atom > &, const SMDSolventParameters &)
double	molecular_surface_tension (const SMDSolventParameters &)

Function Documentation

atomic_surface_tension() [1/2]

Vec occ::solvent::smd::atomic_surface_tension	(	const SMDSolventParameters &	,
		const IVec &	,
		const Mat3N &
	)

atomic_surface_tension() [2/2]

Vec occ::solvent::smd::atomic_surface_tension	(	const SMDSolventParameters &	,
		const IVec &	,
		const Mat3N &	,
		const Vec &
	)

cds_radii() [1/2]

Vec occ::solvent::smd::cds_radii	(	const IVec &	nums,
		const SMDSolventParameters &
	)

cds_radii() [2/2]

Vec occ::solvent::smd::cds_radii	(	const std::vector< core::Atom > &	,
		const SMDSolventParameters &
	)

intrinsic_coulomb_radii() [1/2]

Vec occ::solvent::smd::intrinsic_coulomb_radii	(	const IVec &	nums,
		const SMDSolventParameters &
	)

intrinsic_coulomb_radii() [2/2]

Vec occ::solvent::smd::intrinsic_coulomb_radii	(	const std::vector< core::Atom > &	,
		const SMDSolventParameters &
	)

molecular_surface_tension()

double occ::solvent::smd::molecular_surface_tension

(

const SMDSolventParameters &

)