core::scoring::PoissonBoltzmannPotential Class Reference

#include <PoissonBoltzmannPotential.hh>

Inheritance diagram for core::scoring::PoissonBoltzmannPotential:

Collaboration diagram for core::scoring::PoissonBoltzmannPotential:

List of all members.

Public Member Functions
	PoissonBoltzmannPotential ()
	~PoissonBoltzmannPotential ()
void	read_APBS_potential (std::string const &apbs_potential_fn)
core::Real	get_potential (ObjexxFCL::FArray3D< core::Real > const &potential, numeric::xyzVector< core::Real > const &cartX) const
void	eval_PB_energy_residue (core::conformation::Residue const &rsd, Real &PB_energy_residue, Real &PB_energy_backbone, Real &PB_energy_sidechain, Real const &PB_burial_weight) const
void	cart2idx (numeric::xyzVector< core::Real > const &cartX, numeric::xyzVector< core::Real > &idxX) const
template<class Q >
void	idx2cart (numeric::xyzVector< Q > const &idxX, numeric::xyzVector< core::Real > &cartX) const
bool const	isLoaded ()
numeric::xyzVector< core::Real >	lower_bound () const
numeric::xyzVector< core::Real >	upper_bound () const
bool	out_of_bounds (numeric::xyzVector< core::Real > const cartX) const

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Constructor & Destructor Documentation

core::scoring::PB::PoissonBoltzmannPotential

(

)

core::scoring::PoissonBoltzmannPotential::~PoissonBoltzmannPotential

(

)

[inline]

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Member Function Documentation

void core::scoring::PoissonBoltzmannPotential::cart2idx	(	numeric::xyzVector< core::Real > const &	cartX,
		numeric::xyzVector< core::Real > &	idxX
	)		const [inline]

Referenced by get_potential().

void core::scoring::PB::eval_PB_energy_residue	(	core::conformation::Residue const &	rsd,
		Real &	PB_energy_residue,
		Real &	PB_energy_backbone,
		Real &	PB_energy_sidechain,
		Real const &	PB_burial_weight
	)		const

References core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atomic_charge(), get_potential(), core::conformation::Residue::natoms(), core::conformation::Residue::seqpos(), and core::conformation::Residue::xyz().

Referenced by core::scoring::methods::PoissonBoltzmannEnergy::residue_pair_energy().

core::Real core::scoring::PB::get_potential	(	ObjexxFCL::FArray3D< core::Real > const &	potential,
		numeric::xyzVector< core::Real > const &	cartX
	)		const

References cart2idx(), core::scoring::electron_density::interp_linear(), and out_of_bounds().

Referenced by eval_PB_energy_residue().

template<class Q >

void core::scoring::PoissonBoltzmannPotential::idx2cart	(	numeric::xyzVector< Q > const &	idxX,
		numeric::xyzVector< core::Real > &	cartX
	)		const [inline]

Referenced by read_APBS_potential().

bool const core::scoring::PoissonBoltzmannPotential::isLoaded

(

)

[inline]

Referenced by core::scoring::get_PB_potential(), and core::scoring::methods::PoissonBoltzmannEnergy::PoissonBoltzmannEnergy().

numeric::xyzVector< core::Real > core::scoring::PoissonBoltzmannPotential::lower_bound

(

)

const [inline]

Referenced by out_of_bounds().

bool core::scoring::PoissonBoltzmannPotential::out_of_bounds

(

numeric::xyzVector< core::Real > const

cartX

)

const [inline]

References lower_bound(), and upper_bound().

Referenced by get_potential().

void core::scoring::PB::read_APBS_potential

(

std::string const &

apbs_potential_fn

)

References idx2cart().

Referenced by core::scoring::get_PB_potential().

numeric::xyzVector< core::Real > core::scoring::PoissonBoltzmannPotential::upper_bound

(

)

const [inline]

Referenced by out_of_bounds().

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

• src/core/scoring/PoissonBoltzmannPotential.hh
• src/core/scoring/PoissonBoltzmannPotential.cc