core::scoring::mm::MMBondAngleLibrary Class Reference

#include <MMBondAngleLibrary.hh>

Public Member Functions
virtual	~MMBondAngleLibrary ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
	MMBondAngleLibrary (std::string filename, core::chemical::MMAtomTypeSetCAP mm_atom_set)
	ctor More...
mm_bondangle_library_citer_pair	lookup (int atom1, int atom2, int atom3) const
	lookup by atom type ints More...
mm_bondangle_library_citer_pair	lookup (std::string atom1, std::string atom2, std::string atom3) const
	lookup by atom type strings More...
void	pretty_print () const
	pretty print / debug More...
void	pretty_print (int atom1, int atom2, int atom3) const
void	pretty_print (std::string atom1, std::string atom2, std::string atom3) const

Private Attributes
mm_bondangle_library	fully_assigned_mm_bondangle_library_
	library that contains bond angle params for sets in which all mm atom types are specified for all 3 positions More...
mm_bondangle_library	wildcard_mm_bondangle_library_
	library that contains bond angle params for sets in which all mm atom types are NOT specified for all 3 positions More...
core::chemical::MMAtomTypeSetCAP	mm_atom_set_

Constructor & Destructor Documentation

core::scoring::mm::MMBondAngleLibrary::~MMBondAngleLibrary ( )

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

core::scoring::mm::MMBondAngleLibrary::MMBondAngleLibrary	(	std::string	filename,
		core::chemical::MMAtomTypeSetCAP	mm_atom_set
	)

ctor

Construct a MMBondAngleLibrary instant from a filename string and constant access pointer to an MMAtomTypeSet

References fully_assigned_mm_bondangle_library_, getline(), l, mm_atom_set_, numeric::conversions::radians(), core::scoring::mm::TR, and wildcard_mm_bondangle_library_.

Member Function Documentation

mm_bondangle_library_citer_pair core::scoring::mm::MMBondAngleLibrary::lookup	(	int	atom1,
		int	atom2,
		int	atom3
	)		const

lookup by atom type ints

References fully_assigned_mm_bondangle_library_, basic::options::OptionKeys::MM::ignore_missing_bondangle_params, mm_atom_set_, basic::options::option, core::scoring::mm::TR, utility_exit_with_message, and wildcard_mm_bondangle_library_.

Referenced by core::scoring::mm::MMBondAngleScore::dscore(), core::scoring::mm::MMBondAngleResidueTypeParam::init(), and core::scoring::mm::MMBondAngleScore::score().

mm_bondangle_library_citer_pair core::scoring::mm::MMBondAngleLibrary::lookup	(	std::string	atom1,
		std::string	atom2,
		std::string	atom3
	)		const

lookup by atom type strings

void core::scoring::mm::MMBondAngleLibrary::pretty_print

(

)

const

pretty print / debug

References fully_assigned_mm_bondangle_library_, core::scoring::mm::TR, and wildcard_mm_bondangle_library_.

void core::scoring::mm::MMBondAngleLibrary::pretty_print	(	int	atom1,
		int	atom2,
		int	atom3
	)		const

References core::scoring::mm::TR.

void core::scoring::mm::MMBondAngleLibrary::pretty_print	(	std::string	atom1,
		std::string	atom2,
		std::string	atom3
	)		const

References core::scoring::mm::TR.

Member Data Documentation

mm_bondangle_library core::scoring::mm::MMBondAngleLibrary::fully_assigned_mm_bondangle_library_

private

library that contains bond angle params for sets in which all mm atom types are specified for all 3 positions

Referenced by lookup(), MMBondAngleLibrary(), and pretty_print().

core::chemical::MMAtomTypeSetCAP core::scoring::mm::MMBondAngleLibrary::mm_atom_set_

private

Referenced by lookup(), and MMBondAngleLibrary().

mm_bondangle_library core::scoring::mm::MMBondAngleLibrary::wildcard_mm_bondangle_library_

private

library that contains bond angle params for sets in which all mm atom types are NOT specified for all 3 positions

Referenced by lookup(), MMBondAngleLibrary(), and pretty_print().

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

• src/core/scoring/mm/MMBondAngleLibrary.hh
• src/core/scoring/mm/MMBondAngleLibrary.cc