core::coarse::CoarseEtable Class Reference

#include <CoarseEtable.hh>

Public Member Functions
	CoarseEtable (chemical::AtomTypeSetCAP atom_set, std::string tag)
void	dump_oldstyle_type_table (std::ostream &os, const chemical::ResidueTypeSet &)
void	read_files (std::string resolve, std::string etable, std::string dtable)
void	set_residue_pair (conformation::Residue const &rsd1, conformation::Residue const &rsd2) const
	setup before atom_pair functions can be called More...
void	print_residue_info (conformation::Residue const &rsd1, conformation::Residue const &rsd2) const
bool	handles (conformation::Atom const &atom1, conformation::Atom const &atom2) const
bool	atom_pair_energy (int disbin, Real frac, conformation::Atom const &atom1, conformation::Atom const &atom2, Energy &bb) const
	atom_pair evaluations they return false if atom_pair is not evaluated by coarse table –> use normal etable instead WARNING, atom_pair evaluations require to call set_residue_pair first ! Okay that is a bit dirty, but otherwise we need to change quite a lot of the mini-scoring methods — do that when this stuff is established More...
Real	eval_dE_dR (int disbin, Real frac, conformation::Atom const &atom1, conformation::Atom const &atom2, const scoring::EnergyMap &weights) const
void	check_atomset_compatibility (chemical::AtomTypeSetCAP normal) const
chemical::AtomTypeSetCAP	atom_set () const

Public Attributes
chemical::AtomTypeSetCAP	atom_set_

Private Member Functions
int	get_eID (conformation::Atom const &atom1, conformation::Atom const &atom2, int seq_dist) const
	get entry index in table More...

Private Attributes
ObjexxFCL::FArray3D< uint >	resolve_
ObjexxFCL::FArray2D< Real >	etable_
ObjexxFCL::FArray2D< Real >	dtable_
int	maxID
int	maxType
int	maxDist
int	seq_dist_

Constructor & Destructor Documentation

CoarseEtable::CoarseEtable	(	chemical::AtomTypeSetCAP	atom_set,
		std::string	tag
	)

References core::chemical::COARSE_TWO_BEAD, basic::database::full_name(), read_files(), and utility_exit_with_message.

Member Function Documentation

bool CoarseEtable::atom_pair_energy	(	int	disbin,
		Real	frac,
		conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		core::Energy &	bb
	)		const

atom_pair evaluations they return false if atom_pair is not evaluated by coarse table –> use normal etable instead WARNING, atom_pair evaluations require to call set_residue_pair first ! Okay that is a bit dirty, but otherwise we need to change quite a lot of the mini-scoring methods — do that when this stuff is established

References etable_, get_eID(), and seq_dist_.

chemical::AtomTypeSetCAP core::coarse::CoarseEtable::atom_set ( ) const

inline

References atom_set_.

void CoarseEtable::check_atomset_compatibility

(

chemical::AtomTypeSetCAP

normal

)

const

References atom_set_, and cerr.

void CoarseEtable::dump_oldstyle_type_table	(	std::ostream &	os,
		const chemical::ResidueTypeSet &	rsd_set
	)

References core::chemical::ResidueTypeSet::aa_map(), and atom_set_.

Real CoarseEtable::eval_dE_dR	(	int	disbin,
		Real	frac,
		conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		const scoring::EnergyMap &	weights
	)		const

References core::scoring::coarse_beadlj, dtable_, get_eID(), and seq_dist_.

int core::coarse::CoarseEtable::get_eID ( conformation::Atom const &  atom1, conformation::Atom const &  atom2, int  seq_dist  ) const

inlineprivate

get entry index in table

References maxDist, maxType, resolve_, and core::conformation::Atom::type().

Referenced by atom_pair_energy(), eval_dE_dR(), and handles().

bool core::coarse::CoarseEtable::handles ( conformation::Atom const &  atom1, conformation::Atom const &  atom2  ) const

inline

References get_eID(), and seq_dist_.

void CoarseEtable::print_residue_info	(	conformation::Residue const &	rsd1,
		conformation::Residue const &	rsd2
	)		const

References core::chemical::ResidueType::name(), and core::conformation::Residue::type().

void CoarseEtable::read_files	(	std::string	resolve,
		std::string	etable,
		std::string	dtable
	)

References atom_set_, cerr, dtable_, etable_, getline(), Entry::ID, l, maxDist, maxID, maxType, resolve_, Entry::seq_dist_, tag, Entry::type, and utility_exit_with_message.

Referenced by CoarseEtable().

void CoarseEtable::set_residue_pair	(	conformation::Residue const &	rsd1,
		conformation::Residue const &	rsd2
	)		const

setup before atom_pair functions can be called

References core::conformation::Residue::polymeric_sequence_distance(), and seq_dist_.

Member Data Documentation

chemical::AtomTypeSetCAP core::coarse::CoarseEtable::atom_set_

Referenced by atom_set(), check_atomset_compatibility(), dump_oldstyle_type_table(), and read_files().

ObjexxFCL::FArray2D< Real > core::coarse::CoarseEtable::dtable_

private

Referenced by eval_dE_dR(), and read_files().

ObjexxFCL::FArray2D< Real > core::coarse::CoarseEtable::etable_

private

Referenced by atom_pair_energy(), and read_files().

int core::coarse::CoarseEtable::maxDist

private

Referenced by get_eID(), and read_files().

int core::coarse::CoarseEtable::maxID

private

Referenced by read_files().

int core::coarse::CoarseEtable::maxType

private

Referenced by get_eID(), and read_files().

ObjexxFCL::FArray3D< uint > core::coarse::CoarseEtable::resolve_

private

Referenced by get_eID(), and read_files().

int core::coarse::CoarseEtable::seq_dist_

mutableprivate

Referenced by atom_pair_energy(), eval_dE_dR(), handles(), and set_residue_pair().

---

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

• src/core/coarse/CoarseEtable.hh
• src/core/coarse/CoarseEtable.cc