MADNESS: MolecularMaskBase Class Reference

MADNESS version 0.9

#include <molecularmask.h>

Inheritance diagram for MolecularMaskBase:

Inheritance graph

Public Member Functions
	MolecularMaskBase (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)

std::vector< madness::Vector < double, 3 > >	special_points () const

Protected Member Functions
double	sdf (const madness::coord_3d &r, const madness::coord_3d &center, double R) const

madness::coord_3d	grad_sdf (const madness::coord_3d &r, const madness::coord_3d &center) const

double	mask (double s) const

double	cmask (double s) const

double	dmask (double s) const

double	atomic_mask (const madness::coord_3d &r, unsigned int i) const

double	atomic_cmask (const madness::coord_3d &r, unsigned int i) const

madness::coord_3d	grad_atomic_mask (const madness::coord_3d &r, unsigned int i) const

madness::coord_3d	gradient (const madness::coord_3d &r) const

Protected Attributes
const double	sigma

const std::vector< double >	atomic_radii

const std::vector < madness::coord_3d >	atomic_coords

const int	natom

Constructor & Destructor Documentation

MolecularMaskBase::MolecularMaskBase	(	double	sigma,
		const std::vector< double >	atomic_radii,
		const std::vector< madness::coord_3d >	atomic_coords
	)

inline

Member Function Documentation

double MolecularMaskBase::atomic_cmask	(	const madness::coord_3d &	r,
		unsigned int	i
	)		const

inlineprotected

References cmask(), and sdf().

Referenced by gradient(), MolecularVolumeMask::operator()(), and MolecularVolumeComplementMask::operator()().

double MolecularMaskBase::atomic_mask	(	const madness::coord_3d &	r,
		unsigned int	i
	)		const

inlineprotected

References mask(), and sdf().

double MolecularMaskBase::cmask ( double s ) const

inlineprotected

References mask().

Referenced by atomic_cmask().

double MolecularMaskBase::dmask ( double s ) const

inlineprotected

References mpfr::exp(), mpfr::fabs(), madness::constants::pi, and sqrt().

Referenced by grad_atomic_mask().

madness::coord_3d MolecularMaskBase::grad_atomic_mask	(	const madness::coord_3d &	r,
		unsigned int	i
	)		const

inlineprotected

References dmask(), grad_sdf(), sdf(), and sigma.

Referenced by gradient().

madness::coord_3d MolecularMaskBase::grad_sdf	(	const madness::coord_3d &	r,
		const madness::coord_3d &	center
	)		const

inlineprotected

References distance().

Referenced by grad_atomic_mask().

madness::coord_3d MolecularMaskBase::gradient ( const madness::coord_3d & r ) const

inlineprotected

References atomic_cmask(), grad_atomic_mask(), m, and natom.

Referenced by MolecularSurface::operator()(), and MolecularVolumeMaskGrad::operator()().

double MolecularMaskBase::mask ( double s ) const

inlineprotected

References mpfr::erfc().

Referenced by atomic_mask(), and cmask().

double MolecularMaskBase::sdf	(	const madness::coord_3d &	r,
		const madness::coord_3d &	center,
		double	R
	)		const

inlineprotected

References distance().

Referenced by atomic_cmask(), atomic_mask(), and grad_atomic_mask().

std::vector< madness::Vector<double,3> > MolecularMaskBase::special_points ( ) const

inline

References mpfr::cos(), natom, madness::constants::pi, mpfr::sin(), and madness::vec().

Referenced by MolecularVolumeMask::special_points(), MolecularVolumeComplementMask::special_points(), MolecularSurface::special_points(), and MolecularVolumeMaskGrad::special_points().

Member Data Documentation

const std::vector<madness::coord_3d> MolecularMaskBase::atomic_coords

protected

const std::vector<double> MolecularMaskBase::atomic_radii

protected

const int MolecularMaskBase::natom

protected

Referenced by gradient(), MolecularVolumeMask::operator()(), MolecularVolumeComplementMask::operator()(), and special_points().

const double MolecularMaskBase::sigma

protected

Referenced by grad_atomic_mask().

The documentation for this class was generated from the following file:

molecularmask.h