#include <MMBondAngleResidueTypeParamSet.hh>

Inheritance diagram for core::scoring::mm::MMBondAngleResidueTypeParamSet:

Collaboration diagram for core::scoring::mm::MMBondAngleResidueTypeParamSet:

Public Member Functions
	MMBondAngleResidueTypeParamSet ()
	ctor More...

	MMBondAngleResidueTypeParamSet (MMBondAngleResidueTypeParamSet const &src)
	copy ctor More...

virtual	~MMBondAngleResidueTypeParamSet ()

MMBondAngleLibraryCAP	mm_bondangle_library () const
	get bond angle library for newly created ResidueTypeParam objects More...

void	mm_bondangle_library (MMBondAngleLibraryCAP value)
	set bond angle library for newly created ResidueTypeParam objects More...

bool	use_residue_type_theta0 () const
	get use of ResidueType theta0 in newly created ResidueTypeParam objects More...

void	use_residue_type_theta0 (bool value)
	set use of ResidueType theta0 in newly created ResidueTypeParam objects More...

utility::vector1< std::string > const &	central_atoms_to_score () const
	get central atoms to score in newly created ResidueTypeParam objects More...

void	central_atoms_to_score (utility::vector1< std::string > const &value)
	set central atoms to score in newly created ResidueTypeParam objects More...

MMBondAngleResidueTypeParam const &	get (core::chemical::ResidueType const &residue_type)
	lookup a param object for a given ResidueType More...

MMBondAngleResidueTypeParam const *	get (core::chemical::ResidueType const &residue_type) const
	lookup a param object for a given ResidueType, does not auto-create More...

void	lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, core::Real &Ktheta, core::Real &theta0)
	lookup Ktheta and theta0 for any bond angle in a conformation More...

void	lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, core::Real &Ktheta, core::Real &theta0) const
	lookup Ktheta and theta0 for any bond angle in a conformation More...

Private Member Functions
void	lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, MMBondAngleResidueTypeParam const &residue_type_param, core::Real &Ktheta, core::Real &theta0) const
	lookup Ktheta and theta0 for any bond angle in a conformation More...

Private Attributes
MMBondAngleLibraryCAP	mm_bondangle_library_
	bond angle library for deriving new ResidueTypeParam objects More...

bool	use_residue_type_theta0_
	use ResidueType defined theta0 in newly created ResidueTypeParam objects More...

utility::vector1< std::string >	central_atoms_to_score_
	only score certain central atoms in newly created ResidueTypeParam objects More...

std::map< std::string, MMBondAngleResidueTypeParam >	reside_type_param_map_
	mapping from ResidueType name to ResidueTypeParam More...

Detailed Description

Definition at line 47 of file MMBondAngleResidueTypeParamSet.hh.

Constructor & Destructor Documentation

core::scoring::mm::MMBondAngleResidueTypeParamSet::MMBondAngleResidueTypeParamSet ( )

ctor

Definition at line 54 of file MMBondAngleResidueTypeParamSet.cc.

core::scoring::mm::MMBondAngleResidueTypeParamSet::MMBondAngleResidueTypeParamSet ( MMBondAngleResidueTypeParamSet const & src)

copy ctor

Definition at line 60 of file MMBondAngleResidueTypeParamSet.cc.

core::scoring::mm::MMBondAngleResidueTypeParamSet::~MMBondAngleResidueTypeParamSet ( )

virtual

Definition at line 68 of file MMBondAngleResidueTypeParamSet.cc.

Member Function Documentation

utility::vector1<std::string> const& core::scoring::mm::MMBondAngleResidueTypeParamSet::central_atoms_to_score ( ) const

inline

get central atoms to score in newly created ResidueTypeParam objects

Definition at line 95 of file MMBondAngleResidueTypeParamSet.hh.

References central_atoms_to_score_.

void core::scoring::mm::MMBondAngleResidueTypeParamSet::central_atoms_to_score ( utility::vector1< std::string > const & value)

inline

set central atoms to score in newly created ResidueTypeParam objects

Definition at line 102 of file MMBondAngleResidueTypeParamSet.hh.

References central_atoms_to_score_.

MMBondAngleResidueTypeParam const & core::scoring::mm::MMBondAngleResidueTypeParamSet::get ( core::chemical::ResidueType const & residue_type)

lookup a param object for a given ResidueType

Definition at line 72 of file MMBondAngleResidueTypeParamSet.cc.

References central_atoms_to_score_, core::scoring::mm::MMBondAngleResidueTypeParam::init(), mm_bondangle_library_, core::chemical::ResidueType::name(), reside_type_param_map_, and use_residue_type_theta0_.

MMBondAngleResidueTypeParam const * core::scoring::mm::MMBondAngleResidueTypeParamSet::get ( core::chemical::ResidueType const & residue_type) const

lookup a param object for a given ResidueType, does not auto-create

Definition at line 92 of file MMBondAngleResidueTypeParamSet.cc.

References core::chemical::ResidueType::name(), and reside_type_param_map_.

void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup	(	core::conformation::Conformation const &	conformation,
		core::id::AtomID const &	atomid1,
		core::id::AtomID const &	atomid2,
		core::id::AtomID const &	atomid3,
		core::Real &	Ktheta,
		core::Real &	theta0
	)

lookup Ktheta and theta0 for any bond angle in a conformation

Definition at line 137 of file MMBondAngleResidueTypeParamSet.cc.

References core::conformation::Conformation::residue_type(), and core::id::AtomID::rsd().

Referenced by lookup().

void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup	(	core::conformation::Conformation const &	conformation,
		core::id::AtomID const &	atomid1,
		core::id::AtomID const &	atomid2,
		core::id::AtomID const &	atomid3,
		core::Real &	Ktheta,
		core::Real &	theta0
	)		const

lookup Ktheta and theta0 for any bond angle in a conformation

Definition at line 155 of file MMBondAngleResidueTypeParamSet.cc.

References central_atoms_to_score_, core::scoring::mm::MMBondAngleResidueTypeParam::init(), lookup(), mm_bondangle_library_, core::conformation::Conformation::residue_type(), core::id::AtomID::rsd(), and use_residue_type_theta0_.

void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup	(	core::conformation::Conformation const &	conformation,
		core::id::AtomID const &	atomid1,
		core::id::AtomID const &	atomid2,
		core::id::AtomID const &	atomid3,
		MMBondAngleResidueTypeParam const &	residue_type_param,
		core::Real &	Ktheta,
		core::Real &	theta0
	)		const