core::scoring::mm::MMTorsionLibrary Class Reference

A class to maintain a set of MM torsion paramaters. More...

#include <MMTorsionLibrary.hh>

Inheritance diagram for core::scoring::mm::MMTorsionLibrary:

Collaboration diagram for core::scoring::mm::MMTorsionLibrary:

Public Member Functions
	MMTorsionLibrary (std::string filename, core::chemical::MMAtomTypeSetCAP mm_atom_set)
	ctor More...
virtual	~MMTorsionLibrary ()
mm_torsion_library_citer_pair	lookup (int atom1, int atom2, int atom3, int atom4) const
	lookup by atom type ints More...
mm_torsion_library_citer_pair	lookup (std::string atom1, std::string atom2, std::string atom3, std::string atom4) const
	lookup by atom type strings More...

Private Attributes
mm_torsion_library	fully_assigned_mm_torsion_library_
	library that contains torsion params for sets in which all mm atom types are specified for all 4 positions More...
mm_torsion_library	wildcard_mm_torsion_library_
	library that contains torsion params for sets in which all mm atom types are NOT specified for all 4 positions More...
core::chemical::MMAtomTypeSetCAP	mm_atom_set_
	the MMAtomTypeSet associated with the library More...

Detailed Description

A class to maintain a set of MM torsion paramaters.

The MMTorsionLibrary class contains functions and data structures to initialize, store, and provide lookups for molecular mechanics torsional paramaters. The sets of 4 atom types that make up a dihedral angle are stored in an mm_torsion_atom_quad . The sets 3 parameters that act as values for the actual MM torsion potential are stored in an mm_torsion_param_set . The class maintains 2 libraries; one for set of torsion parameter for which all 4 atom types in the dihedral at defined ( fully_assigned_mm_torsion_library_ ), and a library that is only dependant on the two central atom types ( wildcard_mm_torsion_library_ ). Wildcar atom types are designated by 'X'. Lookups are done with MMAtomType indicies or strings that are converted to MMAtomType indicies. Lookup functions return pairs of iterators to the map. The same set of 4 atom types can corespond to multiple paramter sets with different multiplicities to more accuratly define the potential and is the reason multimaps are used instead of just maps.

Definition at line 59 of file MMTorsionLibrary.hh.

Constructor & Destructor Documentation

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

ctor

Constructs a MMTorsionLibrary instance from a filename string and constant access pointer to an MMAtomTypeSet

Definition at line 59 of file MMTorsionLibrary.cc.

References fully_assigned_mm_torsion_library_, mm_atom_set_, core::scoring::mm::TR(), and wildcard_mm_torsion_library_.

core::scoring::mm::MMTorsionLibrary::~MMTorsionLibrary ( )

virtual

Definition at line 56 of file MMTorsionLibrary.cc.

Member Function Documentation

mm_torsion_library_citer_pair core::scoring::mm::MMTorsionLibrary::lookup	(	int	atom1,
		int	atom2,
		int	atom3,
		int	atom4
	)		const

lookup by atom type ints

The lookup function returns a pair of iterators to the first and last element in the multimap library that corespond to the set(s) of mm params that corespond to the 4 mm atom type indices. If non are found it exits.

Definition at line 133 of file MMTorsionLibrary.cc.

References core::scoring::mm::TR().

Referenced by core::scoring::mm::MMTorsionScore::dscore(), and core::scoring::mm::MMTorsionScore::score().

mm_torsion_library_citer_pair core::scoring::mm::MMTorsionLibrary::lookup	(	std::string	atom1,
		std::string	atom2,
		std::string	atom3,
		std::string	atom4
	)		const

lookup by atom type strings

Definition at line 195 of file MMTorsionLibrary.cc.

Member Data Documentation

mm_torsion_library core::scoring::mm::MMTorsionLibrary::fully_assigned_mm_torsion_library_

private

library that contains torsion params for sets in which all mm atom types are specified for all 4 positions

Definition at line 80 of file MMTorsionLibrary.hh.

Referenced by MMTorsionLibrary().

core::chemical::MMAtomTypeSetCAP core::scoring::mm::MMTorsionLibrary::mm_atom_set_

private

the MMAtomTypeSet associated with the library

Definition at line 87 of file MMTorsionLibrary.hh.

Referenced by MMTorsionLibrary().

mm_torsion_library core::scoring::mm::MMTorsionLibrary::wildcard_mm_torsion_library_

private

library that contains torsion params for sets in which all mm atom types are NOT specified for all 4 positions

Definition at line 84 of file MMTorsionLibrary.hh.

Referenced by MMTorsionLibrary().

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

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