MADNESS: MolecularMaskBase Class Reference

MADNESS 0.10.1

#include <molecularmask.h>

Inheritance diagram for MolecularMaskBase:

Inheritance graph

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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	atomic_cmask (const madness::coord_3d &r, unsigned int i) const
double	atomic_mask (const madness::coord_3d &r, unsigned int i) const
double	cmask (double s) const
double	dmask (double s) const
madness::coord_3d	grad_atomic_mask (const madness::coord_3d &r, unsigned int i) const
madness::coord_3d	grad_sdf (const madness::coord_3d &r, const madness::coord_3d &center) const
madness::coord_3d	gradient (const madness::coord_3d &r) const
double	mask (double s) const
double	sdf (const madness::coord_3d &r, const madness::coord_3d &center, double R) const

Protected Attributes
const std::vector< madness::coord_3d >	atomic_coords
const std::vector< double >	atomic_radii
const int	natom
const double	sigma

Constructor & Destructor Documentation

◆ MolecularMaskBase()

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

inline

References atomic_coords, atomic_radii, MADNESS_ASSERT, natom, and sigma.

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

Member Function Documentation

◆ atomic_cmask()

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

inlineprotected

References atomic_coords, atomic_radii, cmask(), sdf(), and sigma.

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

◆ atomic_mask()

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

inlineprotected

References atomic_coords, atomic_radii, mask, sdf(), and sigma.

◆ cmask()

double MolecularMaskBase::cmask ( double s ) const

inlineprotected

References mask.

Referenced by atomic_cmask().

◆ dmask()

double MolecularMaskBase::dmask ( double s ) const

inlineprotected

References madness::constants::pi.

Referenced by grad_atomic_mask().

◆ grad_atomic_mask()

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

inlineprotected

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

Referenced by gradient().

◆ grad_sdf()

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().

◆ gradient()

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

inlineprotected

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

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

◆ mask()

double MolecularMaskBase::mask ( double s ) const

inlineprotected

◆ sdf()

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

inlineprotected

References distance(), and R.

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

◆ special_points()

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

inline

References atomic_coords, atomic_radii, natom, p(), madness::constants::pi, and v.

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

Member Data Documentation

◆ atomic_coords

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

protected

Referenced by MolecularMaskBase(), MolecularSurface::MolecularSurface(), MolecularVolumeComplementMask::MolecularVolumeComplementMask(), MolecularVolumeMask::MolecularVolumeMask(), MolecularVolumeMaskGrad::MolecularVolumeMaskGrad(), atomic_cmask(), atomic_mask(), grad_atomic_mask(), and special_points().

◆ atomic_radii

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

protected

Referenced by MolecularMaskBase(), MolecularSurface::MolecularSurface(), MolecularVolumeComplementMask::MolecularVolumeComplementMask(), MolecularVolumeMask::MolecularVolumeMask(), MolecularVolumeMaskGrad::MolecularVolumeMaskGrad(), atomic_cmask(), atomic_mask(), grad_atomic_mask(), and special_points().

◆ natom

const int MolecularMaskBase::natom

protected

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

◆ sigma

const double MolecularMaskBase::sigma

protected

Referenced by MolecularMaskBase(), MolecularSurface::MolecularSurface(), MolecularVolumeComplementMask::MolecularVolumeComplementMask(), MolecularVolumeMask::MolecularVolumeMask(), MolecularVolumeMaskGrad::MolecularVolumeMaskGrad(), atomic_cmask(), atomic_mask(), and grad_atomic_mask().

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

molecularmask.h