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Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::chemical::sdf::atomTyper Class Reference

#include <ctab_typer.hh>

Collaboration diagram for core::chemical::sdf::atomTyper:
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Public Member Functions

 atomTyper (core::Size atomno, core::chemical::ResidueTypeOP &molecule_container_)
 
std::string getType ()
 
std::string get_element ()
 
core::Size getNumBonds ()
 
core::Size get_bond_count (std::string const element, core::chemical::BondName const bond_type) const
 
core::Size get_bondtype_count (core::chemical::BondName const bond_type) const
 
core::Size get_bondelement_count (std::string const element) const
 

Private Member Functions

void set_bond_count (std::string const element, core::chemical::BondName const bond_type, core::Size const bond_count)
 
bool hasbbN ()
 
bool hasCarbonylC ()
 
bool hasNinRing ()
 
bool hasGuanidiniumC ()
 
bool hasAmideN ()
 
bool hasCarboxylC ()
 
bool hasCwithbbN ()
 

Private Attributes

core::Size atomno_
 
std::string atomname_
 
core::chemical::ResidueTypeOP molecule_container_
 
std::string type_
 
std::map< std::pair
< std::string,
core::chemical::BondName >
, core::Size
numBonds_
 
std::string element_
 

Constructor & Destructor Documentation

core::chemical::sdf::atomTyper::atomTyper ( core::Size  atomno,
core::chemical::ResidueTypeOP molecule_container_ 
)

Member Function Documentation

core::Size core::chemical::sdf::atomTyper::get_bond_count ( std::string const  element,
core::chemical::BondName const  bond_type 
) const
core::Size core::chemical::sdf::atomTyper::get_bondelement_count ( std::string const  element) const

References numBonds_.

Referenced by getType().

core::Size core::chemical::sdf::atomTyper::get_bondtype_count ( core::chemical::BondName const  bond_type) const

References numBonds_.

Referenced by getNumBonds().

std::string core::chemical::sdf::atomTyper::get_element ( )
core::Size core::chemical::sdf::atomTyper::getNumBonds ( )
std::string core::chemical::sdf::atomTyper::getType ( )
bool core::chemical::sdf::atomTyper::hasAmideN ( )
private
bool core::chemical::sdf::atomTyper::hasbbN ( )
private
bool core::chemical::sdf::atomTyper::hasCarbonylC ( )
private
bool core::chemical::sdf::atomTyper::hasCarboxylC ( )
private
bool core::chemical::sdf::atomTyper::hasCwithbbN ( )
private
bool core::chemical::sdf::atomTyper::hasGuanidiniumC ( )
private
bool core::chemical::sdf::atomTyper::hasNinRing ( )
private
void core::chemical::sdf::atomTyper::set_bond_count ( std::string const  element,
core::chemical::BondName const  bond_type,
core::Size const  bond_count 
)
private

References numBonds_.

Referenced by atomTyper().

Member Data Documentation

std::string core::chemical::sdf::atomTyper::atomname_
private

Referenced by atomTyper(), and getType().

core::Size core::chemical::sdf::atomTyper::atomno_
private
std::string core::chemical::sdf::atomTyper::element_
private

Referenced by atomTyper(), get_element(), and getType().

core::chemical::ResidueTypeOP core::chemical::sdf::atomTyper::molecule_container_
private
std::map< std::pair<std::string,core::chemical::BondName>,core::Size> core::chemical::sdf::atomTyper::numBonds_
private
std::string core::chemical::sdf::atomTyper::type_
private

Referenced by atomTyper(), and getType().


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