#include <molecularmask.h>

Inheritance diagram for MolecularVolumeMask:

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Collaboration diagram for MolecularVolumeMask:

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Public Member Functions
	MolecularVolumeMask (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)
virtual double	operator() (const madness::coord_3d &r) const
std::vector< madness::Vector< double, 3 > >	special_points () const
	Override this to return list of special points to be refined more deeply.
Public Member Functions inherited from madness::FunctionFunctorInterface< double, 3 >
	FunctionFunctorInterface ()
virtual	~FunctionFunctorInterface ()
virtual coeffT	coeff (const keyT &) const
virtual void	operator() (const Vector< double , 1 > &, double , int) const
virtual void	operator() (const Vector< double , 2 > &, double , int) const
virtual void	operator() (const Vector< double , 3 > &, double , int) const
virtual void	operator() (const Vector< double , 4 > &, double , int) const
virtual void	operator() (const Vector< double , 5 > &, double , int) const
virtual void	operator() (const Vector< double , 6 > &, double , int) const
virtual double	operator() (const Vector< double, NDIM > &x) const=0
	You should implement this to return `f(x)`.
virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values?
virtual bool	screened (const Vector< double, NDIM > &, const Vector< double, NDIM > &) const
	Can we screen this function based on the bounding box information?
void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale
virtual Level	special_level () const
	Override this to change the minimum level of refinement at special points (default is 6).
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &, const Tensor< double > &) const

Additional Inherited Members
Public Types inherited from madness::FunctionFunctorInterface< double, 3 >
typedef GenTensor< double >	coeffT
typedef Key< NDIM >	keyT
typedef double	value_type
Public Attributes inherited from madness::FunctionFunctorInterface< double, 3 >
Level	special_level_
Private Member Functions inherited from MolecularMaskBase
	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
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
Private Attributes inherited from MolecularMaskBase
const std::vector< madness::coord_3d >	atomic_coords
const std::vector< double >	atomic_radii
const int	natom
const double	sigma

Constructor & Destructor Documentation

◆ MolecularVolumeMask()

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