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core::chemical::MutableResidueConnection Class Reference

A simple class marking atoms at inter-residue connections. More...

#include <MutableResidueConnection.hh>

Public Member Functions

 MutableResidueConnection ()
 default constructor More...
 
 MutableResidueConnection (VD const vertex)
 constructor with atom index number More...
 
VD vertex () const
 get the vetex associated with this residue connection More...
 
void vertex (VD const vertex)
 set the vertex of this residue connection More...
 
MutableICoorRecord const & icoor () const
 get atom's AtomICoor More...
 
void icoor (MutableICoorRecord const &ic)
 set atom's AtomICoor More...
 
void remap_atom_vds (std::map< VD, VD > const &old_to_new)
 Update the internal VDs based on the provide mapping. More...
 

Private Attributes

MutableICoorRecord icoor_
 atom AtomICoor More...
 
VD vertex_
 

Detailed Description

A simple class marking atoms at inter-residue connections.

Each residue type specifies some number of positions at which it is expecting to form a chemical bond with another residue. Think of them as ports: they are parts of the residue where there are chemical bonds beyond the intra-residue chemical bonds are expected – places where they can be chemically linked to the outside world. The MutableResidueConnection class stores the information for available connections for the MutableResidueType object.

Constructor & Destructor Documentation

core::chemical::MutableResidueConnection::MutableResidueConnection ( )
inline

default constructor

core::chemical::MutableResidueConnection::MutableResidueConnection ( VD const  vertex)
inline

constructor with atom index number

Member Function Documentation

MutableICoorRecord const& core::chemical::MutableResidueConnection::icoor ( ) const
inline
void core::chemical::MutableResidueConnection::icoor ( MutableICoorRecord const &  ic)
inline

set atom's AtomICoor

References icoor_.

void core::chemical::MutableResidueConnection::remap_atom_vds ( std::map< VD, VD > const &  old_to_new)

Update the internal VDs based on the provide mapping.

References vertex_.

VD core::chemical::MutableResidueConnection::vertex ( ) const
inline

get the vetex associated with this residue connection

References vertex_.

Referenced by core::chemical::gasteiger::assign_gasteiger_atom_types(), and vertex().

void core::chemical::MutableResidueConnection::vertex ( VD const  vertex)
inline

set the vertex of this residue connection

References vertex(), and vertex_.

Member Data Documentation

MutableICoorRecord core::chemical::MutableResidueConnection::icoor_
private

atom AtomICoor

Referenced by icoor().

VD core::chemical::MutableResidueConnection::vertex_
private

Referenced by remap_atom_vds(), and vertex().


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