core::scoring::methods::dfire::DFIRE_Potential Class Reference

#include <DFIRE_Potential.hh>

Public Member Functions
	DFIRE_Potential ()
virtual	~DFIRE_Potential ()
core::Real	eval_dfire_pair_energy (core::conformation::Residue const &rsd1, core::conformation::Residue const &rsd2) const
bool	is_loaded () const
void	read_potential (std::string const &fn)

Private Member Functions
core::Size	res_index (std::string const &res_name) const
core::Size	atom_index (std::string const &atom_name) const

Private Attributes
bool	potential_is_loaded_
boost::unordered_map < std::string, core::Size >	atom_res_idx_
utility::vector1 < utility::vector1< core::Real > >	potential_

Constructor & Destructor Documentation

core::scoring::methods::dfire::DFIRE_Potential::DFIRE_Potential

(

)

core::scoring::methods::dfire::DFIRE_Potential::~DFIRE_Potential ( )

virtual

Member Function Documentation

core::Size core::scoring::methods::dfire::DFIRE_Potential::atom_index ( std::string const &  atom_name ) const

private

References core::scoring::methods::dfire::INVALID().

core::Real core::scoring::methods::dfire::DFIRE_Potential::eval_dfire_pair_energy	(	core::conformation::Residue const &	rsd1,
		core::conformation::Residue const &	rsd2
	)		const

References core::chemical::ResidueType::atom_name(), atom_res_idx_, numeric::xyzVector< class >::distance(), core::scoring::methods::dfire::get_joint_id(), core::chemical::ResidueType::name3(), core::conformation::Residue::natoms(), potential_, score, core::conformation::Residue::seqpos(), core::conformation::Residue::type(), and core::conformation::Residue::xyz().

Referenced by core::scoring::methods::dfire::DFIRE_Energy::residue_pair_energy().

bool core::scoring::methods::dfire::DFIRE_Potential::is_loaded

(

)

const

References potential_is_loaded_.

Referenced by core::scoring::methods::dfire::DFIRE_Energy::DFIRE_Energy(), and core::scoring::methods::dfire::get_DFIRE_potential().

void core::scoring::methods::dfire::DFIRE_Potential::read_potential

(

std::string const &

fn

)

References atom_res_idx_, core::scoring::methods::dfire::get_joint_id(), getline(), utility::io::izstream::good(), basic::database::open(), potential_, potential_is_loaded_, ss, and utility_exit_with_message.

Referenced by core::scoring::methods::dfire::get_DFIRE_potential().

core::Size core::scoring::methods::dfire::DFIRE_Potential::res_index ( std::string const &  res_name ) const

private

References core::scoring::methods::dfire::INVALID().

Member Data Documentation

boost::unordered_map< std::string, core::Size > core::scoring::methods::dfire::DFIRE_Potential::atom_res_idx_

private

Referenced by eval_dfire_pair_energy(), and read_potential().

utility::vector1< utility::vector1< core::Real > > core::scoring::methods::dfire::DFIRE_Potential::potential_

private

Referenced by eval_dfire_pair_energy(), and read_potential().

bool core::scoring::methods::dfire::DFIRE_Potential::potential_is_loaded_

private

Referenced by is_loaded(), and read_potential().

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

• src/core/scoring/methods/dfire/DFIRE_Potential.hh
• src/core/scoring/methods/dfire/DFIRE_Potential.cc