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Public Member Functions | Private Attributes | List of all members
core::scoring::mm::MMBondAngleLibrary Class Reference

#include <MMBondAngleLibrary.hh>

Inheritance diagram for core::scoring::mm::MMBondAngleLibrary:
Inheritance graph
[legend]

Public Member Functions

 ~MMBondAngleLibrary () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 MMBondAngleLibrary (std::string filename, core::chemical::MMAtomTypeSetCAP mm_atom_set, utility::vector1< std::string > extra_mm_param_dirs=utility::vector1< std::string >())
 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 ( )
overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

core::scoring::mm::MMBondAngleLibrary::MMBondAngleLibrary ( std::string  filename,
core::chemical::MMAtomTypeSetCAP  mm_atom_set_ap,
utility::vector1< std::string >  extra_mm_param_dirs = utility::vector1< std::string > () 
)

ctor

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

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

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().


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