#include <CoarseEtable.hh>

Inheritance diagram for core::coarse::CoarseEtable:

Collaboration diagram for core::coarse::CoarseEtable:

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_

Detailed Description

Definition at line 53 of file CoarseEtable.hh.

Constructor & Destructor Documentation

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

Definition at line 49 of file CoarseEtable.cc.

References core::chemical::COARSE_TWO_BEAD, and read_files().

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

Definition at line 199 of file CoarseEtable.cc.

References etable_, get_eID(), protocols::antibody2::l1, protocols::antibody2::l2, and seq_dist_.

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

inline

Definition at line 91 of file CoarseEtable.hh.

References atom_set_.

void CoarseEtable::check_atomset_compatibility ( chemical::AtomTypeSetCAP normal) const

Definition at line 65 of file CoarseEtable.cc.

References atom_set_.

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

Definition at line 94 of file CoarseEtable.cc.

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