SurfaceMoleculeInteraction Class Reference

Collaboration diagram for SurfaceMoleculeInteraction:

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 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 main().

colloid_radii()

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

inline

References c, and R.

Referenced by 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(), madness::Function< T, NDIM >::scale(), u(), madness::Function< T, NDIM >::unaryop(), and madness::Function< T, NDIM >::world().

perturbed_molecular_pot()

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

inline

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

Referenced by main().

Member Data Documentation

charge_center

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

private

d

const double& SurfaceMoleculeInteraction::d

private

maxiter

const int& SurfaceMoleculeInteraction::maxiter

private

R

const double& SurfaceMoleculeInteraction::R

private

rhot

realfunc& SurfaceMoleculeInteraction::rhot

private

sigma

const double& SurfaceMoleculeInteraction::sigma

private

world

World& SurfaceMoleculeInteraction::world

private

---

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

• colloid.cc