GygiPot Class Reference

Collaboration diagram for GygiPot:

Classes
struct	Pow
struct	Pow_beta_one
struct	Reciprocal

Public Member Functions
	GygiPot (const realfunc &rho, const realfunc &rhot, const double &rho_0, const double &epsilon, const int &maxiter, World &world, const double Gamma)
double	cavitation_energy () const
realfunc	depsilon_dr () const
realfunc	depsilon_drho () const
realfunc	dESP_drho (const realfunc u) const
realfunc	dfree_drho () const
realfunc	epsilon_rho () const
realfunc	ESP (World &world) const
realfunc	GuessPotential (World &world) const
realfunc	make_surfcharge (const realfunc &u) const
realfunc	MolecularPotential () const
realfunc	re_epsilon_rho () const
realfunc	V_epsilon (const realfunc &u) const

Private Member Functions
realfunc	grad_rho (const realfunc &dens) const
realfunc	ratio_rho () const
realfunc	re_grad_rho (const realfunc &dens) const
realfunc	re_one_plus_ratio_rho () const
realfunc	rho_beta_one () const

Private Attributes
const double &	epsilon
const double &	Gamma
const int &	maxiter
const realfunc &	rho
const double &	rho_0
const realfunc &	rhot
World &	world

Static Private Attributes
static const double	cutrho = 1e-8

Constructor & Destructor Documentation

GygiPot()

GygiPot::GygiPot ( const realfunc &  rho, const realfunc &  rhot, const double &  rho_0, const double &  epsilon, const int &  maxiter, World &  world, const double  Gamma  )

inline

Member Function Documentation

cavitation_energy()

double GygiPot::cavitation_energy ( ) const

inline

References beta, Gamma, grad_rho(), madness::Function< T, NDIM >::norm2(), rho, and rho_0.

Referenced by main().

depsilon_dr()

realfunc GygiPot::depsilon_dr ( ) const

inline

References depsilon_drho(), grad_rho(), and rhot.

Referenced by make_surfcharge().

depsilon_drho()

realfunc GygiPot::depsilon_drho ( ) const

inline

References beta, epsilon, re_one_plus_ratio_rho(), rho_0, and rho_beta_one().

Referenced by depsilon_dr(), main(), and V_epsilon().

dESP_drho()

realfunc GygiPot::dESP_drho ( const realfunc  u ) const

inline

References u(), and V_epsilon().

Referenced by main().

dfree_drho()

realfunc GygiPot::dfree_drho ( ) const

inline

References beta, Gamma, grad_rho(), madness::Function< T, NDIM >::norm2(), re_grad_rho(), rho, rho_0, rhot, and madness::Function< T, NDIM >::world().

Referenced by main().

epsilon_rho()

realfunc GygiPot::epsilon_rho ( ) const

inline

References epsilon, ratio_rho(), and re_one_plus_ratio_rho().

Referenced by main(), and re_epsilon_rho().

ESP()

realfunc GygiPot::ESP ( World &  world ) const

inline

References madness::CoulombOperator(), e(), GuessPotential(), make_surfcharge(), maxiter, MolecularPotential(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), madness::World::rank(), madness::wall_time(), and world.

Referenced by main().

grad_rho()

realfunc GygiPot::grad_rho ( const realfunc &  dens ) const

inlineprivate

References madness::Function< T, NDIM >::world().

Referenced by cavitation_energy(), depsilon_dr(), dfree_drho(), make_surfcharge(), re_grad_rho(), and V_epsilon().

GuessPotential()

realfunc GygiPot::GuessPotential ( World &  world ) const

inline

References madness::CoulombOperator(), madness::FunctionDefaults< NDIM >::get_thresh(), op(), re_epsilon_rho(), rho, and world.

Referenced by ESP().

make_surfcharge()

realfunc GygiPot::make_surfcharge ( const realfunc &  u ) const

inline

References depsilon_dr(), grad_rho(), madness::constants::pi, re_epsilon_rho(), madness::truncate(), and u().

Referenced by ESP(), and main().

MolecularPotential()

realfunc GygiPot::MolecularPotential ( ) const

inline

References re_epsilon_rho(), and rho.

Referenced by ESP().

ratio_rho()

realfunc GygiPot::ratio_rho ( ) const

inlineprivate

References rho_0, rhot, and madness::Function< T, NDIM >::unaryop().

Referenced by epsilon_rho(), and re_one_plus_ratio_rho().

re_epsilon_rho()

realfunc GygiPot::re_epsilon_rho ( ) const

inline

References epsilon_rho(), and madness::Function< T, NDIM >::unaryop().

Referenced by GuessPotential(), main(), make_surfcharge(), and MolecularPotential().

re_grad_rho()

realfunc GygiPot::re_grad_rho ( const realfunc &  dens ) const

inlineprivate

References grad_rho(), and madness::Function< T, NDIM >::unaryop().

Referenced by dfree_drho().

re_one_plus_ratio_rho()

realfunc GygiPot::re_one_plus_ratio_rho ( ) const

inlineprivate

References ratio_rho(), and madness::Function< T, NDIM >::unaryop().

Referenced by depsilon_drho(), and epsilon_rho().

rho_beta_one()

realfunc GygiPot::rho_beta_one ( ) const

inlineprivate

References rho_0, rhot, and madness::Function< T, NDIM >::unaryop().

Referenced by depsilon_drho().

V_epsilon()

realfunc GygiPot::V_epsilon ( const realfunc &  u ) const

inline

References depsilon_drho(), grad_rho(), madness::constants::pi, and u().

Referenced by dESP_drho(), and main().

Member Data Documentation

cutrho

const double GygiPot::cutrho = 1e-8

staticprivate

Referenced by GygiPot::Pow< T, DIM >::operator()(), and GygiPot::Pow_beta_one< T, DIM >::operator()().

epsilon

const double& GygiPot::epsilon

private

Referenced by depsilon_drho(), and epsilon_rho().

Gamma

const double& GygiPot::Gamma

private

Referenced by cavitation_energy(), and dfree_drho().

maxiter

const int& GygiPot::maxiter

private

Referenced by ESP().

rho

const realfunc& GygiPot::rho

private

Referenced by cavitation_energy(), dfree_drho(), GuessPotential(), and MolecularPotential().

rho_0

const double& GygiPot::rho_0

private

Referenced by cavitation_energy(), depsilon_drho(), dfree_drho(), ratio_rho(), and rho_beta_one().

rhot

const realfunc& GygiPot::rhot

private

Referenced by depsilon_dr(), dfree_drho(), ratio_rho(), and rho_beta_one().

world

World& GygiPot::world

private

Referenced by ESP(), and GuessPotential().

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

• gygi_soltion.cc