MADNESS: SurfaceMoleculeInteraction Class Reference

MADNESS 0.10.1

Collaboration diagram for SurfaceMoleculeInteraction:

Collaboration graph

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Classes
struct	Bop

struct	Reciprocal

Public Member Functions
	SurfaceMoleculeInteraction (const double &d, const double &R, const std::vector< double > &charge_center, realfunc &rhot, const double &sigma, World &world, const int &maxiter)

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

std::vector< double >	colloid_radii () const

realfunc	make_surfcharge (const realfunc &u, const realfunc &surface, const realfunc &volume) const

realfunc	perturbed_molecular_pot (const realfunc &surface, const realfunc &volume) const

Private Attributes
const std::vector< double >	charge_center

const double &	d

const int &	maxiter

const double &	R

realfunc &	rhot

const double &	sigma

World &	world

Constructor & Destructor Documentation

◆ SurfaceMoleculeInteraction()

SurfaceMoleculeInteraction::SurfaceMoleculeInteraction	(	const double &	d,
		const double &	R,
		const std::vector< double > &	charge_center,
		realfunc &	rhot,
		const double &	sigma,
		World &	world,
		const int &	maxiter
	)

inline

References colloid_coords(), colloid_radii(), and MADNESS_ASSERT.

Member Function Documentation

◆ colloid_coords()

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

inline

References c, d, dist(), and R.

Referenced by SurfaceMoleculeInteraction(), colloid_radii(), and main().

◆ colloid_radii()

std::vector< double > SurfaceMoleculeInteraction::colloid_radii ( ) const

inline

References c, colloid_coords(), and R.

Referenced by SurfaceMoleculeInteraction(), and main().

◆ make_surfcharge()

realfunc SurfaceMoleculeInteraction::make_surfcharge	(	const realfunc &	u,
		const realfunc &	surface,
		const realfunc &	volume
	)		const

inline

References madness::binary_op(), madness::copy(), lo, madness::constants::pi, madness::plot_line(), rhot, madness::Function< T, NDIM >::scale(), u(), madness::Function< T, NDIM >::unaryop(), and madness::Function< T, NDIM >::world().

Referenced by perturbed_molecular_pot().

◆ perturbed_molecular_pot()

realfunc SurfaceMoleculeInteraction::perturbed_molecular_pot	(	const realfunc &	surface,
		const realfunc &	volume
	)		const

inline

References madness::CoulombOperator(), e(), lo, make_surfcharge(), maxiter, madness::Function< T, NDIM >::norm2(), op(), madness::plot_line(), madness::print(), madness::World::rank(), rhot, madness::truncate(), and world.

Referenced by main().

Member Data Documentation

◆ charge_center

const std::vector<double> SurfaceMoleculeInteraction::charge_center

private

◆ d

const double& SurfaceMoleculeInteraction::d

private

Referenced by colloid_coords(), and SurfaceMoleculeInteraction::Bop::operator()().

◆ maxiter

const int& SurfaceMoleculeInteraction::maxiter

private

Referenced by perturbed_molecular_pot().

◆ R

const double& SurfaceMoleculeInteraction::R

private

Referenced by colloid_coords(), and colloid_radii().

◆ rhot

realfunc& SurfaceMoleculeInteraction::rhot

private

Referenced by make_surfcharge(), and perturbed_molecular_pot().

◆ sigma

const double& SurfaceMoleculeInteraction::sigma

private

◆ world

World& SurfaceMoleculeInteraction::world

private

Referenced by perturbed_molecular_pot().

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

colloid.cc