Functions
Vec	atomic_surface_tension (const SMDSolventParameters &, const IVec &, const Mat3N &)
Vec	atomic_surface_tension (const SMDSolventParameters &, const IVec &, const Mat3N &, const Vec &)
Mat3N	atomic_surface_tension_gradient (const SMDSolventParameters &, const IVec &, const Mat3N &, const Vec &weights)
	Nuclear gradient of sum_i w_i sigma_i for the atomic surface tensions sigma_i of atomic_surface_tension at fixed weights w; positions and the gradient in Angstrom.
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 &	)

◆ atomic_surface_tension_gradient()

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

Nuclear gradient of sum_i w_i sigma_i for the atomic surface tensions sigma_i of atomic_surface_tension at fixed weights w; positions and the gradient in Angstrom.

◆ 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 & )

Functions