#include <ctab_typer.hh>

Collaboration diagram for core::chemical::sdf::atomTyper:

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_

Detailed Description

Definition at line 47 of file ctab_typer.hh.

Constructor & Destructor Documentation

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

Definition at line 164 of file ctab_typer.cc.

References atomname_, atomno_, element_, get_bond_count(), molecule_container_, set_bond_count(), and type_.

Member Function Documentation

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

Definition at line 391 of file ctab_typer.cc.

References numBonds_.

Referenced by atomTyper(), getNumBonds(), getType(), hasAmideN(), hasbbN(), hasCarbonylC(), hasCarboxylC(), hasCwithbbN(), hasGuanidiniumC(), and hasNinRing().

core::Size core::chemical::sdf::atomTyper::get_bondelement_count ( std::string const element) const

Definition at line 420 of file ctab_typer.cc.

References numBonds_.

Referenced by getType().

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

Definition at line 405 of file ctab_typer.cc.

References numBonds_.

Referenced by getNumBonds().

std::string core::chemical::sdf::atomTyper::get_element ( )

Definition at line 213 of file ctab_typer.cc.

References element_.

Referenced by core::chemical::sdf::ctabV2000Parser::set_atom_type(), and core::chemical::sdf::ctabV3000Parser::set_atom_type().

core::Size core::chemical::sdf::atomTyper::getNumBonds ( )

Definition at line 369 of file ctab_typer.cc.

References core::chemical::AromaticBond, core::chemical::DoubleBond, get_bond_count(), get_bondtype_count(), core::chemical::SingleBond, and core::chemical::TripleBond.

Referenced by core::chemical::sdf::ctabV2000Parser::set_atom_type(), and core::chemical::sdf::ctabV3000Parser::set_atom_type().

std::string core::chemical::sdf::atomTyper::getType ( )

bool core::chemical::sdf::atomTyper::hasAmideN ( )

private

Definition at line 282 of file ctab_typer.cc.

References atomno_, get_bond_count(), molecule_container_, and core::chemical::SingleBond.

Referenced by getType().

bool core::chemical::sdf::atomTyper::hasbbN ( )

private

Definition at line 193 of file ctab_typer.cc.

References atomno_, get_bond_count(), molecule_container_, and core::chemical::SingleBond.

Referenced by getType().

bool core::chemical::sdf::atomTyper::hasCarbonylC ( )

private

Definition at line 218 of file ctab_typer.cc.

References atomno_, core::chemical::DoubleBond, get_bond_count(), and molecule_container_.

Referenced by getType().

bool core::chemical::sdf::atomTyper::hasCarboxylC ( )

private

Definition at line 302 of file ctab_typer.cc.

References atomno_, core::chemical::DoubleBond, get_bond_count(), molecule_container_, and core::chemical::SingleBond.

Referenced by getType().

bool core::chemical::sdf::atomTyper::hasCwithbbN ( )

private

Definition at line 323 of file ctab_typer.cc.

References atomno_, get_bond_count(), molecule_container_, and core::chemical::SingleBond.

Referenced by getType().

bool core::chemical::sdf::atomTyper::hasGuanidiniumC ( )

private

Definition at line 260 of file ctab_typer.cc.

References core::chemical::AromaticBond, atomno_, core::chemical::DoubleBond, get_bond_count(), molecule_container_, and core::chemical::SingleBond.

Referenced by getType().

bool core::chemical::sdf::atomTyper::hasNinRing ( )

private

Definition at line 238 of file ctab_typer.cc.

References core::chemical::AromaticBond, atomno_, core::chemical::DoubleBond, get_bond_count(), molecule_container_, and core::chemical::SingleBond.

Referenced by getType().

void core::chemical::sdf::atomTyper::set_bond_count	(	std::string const	element,
		core::chemical::BondName const	bond_type,
		core::Size const	bond_count
	)

private

Definition at line 385 of file ctab_typer.cc.

References numBonds_.

Referenced by atomTyper().

Member Data Documentation

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

private

Definition at line 63 of file ctab_typer.hh.

Referenced by atomTyper(), and getType().

core::Size core::chemical::sdf::atomTyper::atomno_

private

Definition at line 62 of file ctab_typer.hh.

Referenced by atomTyper(), getType(), hasAmideN(), hasbbN(), hasCarbonylC(), hasCarboxylC(), hasCwithbbN(), hasGuanidiniumC(), and hasNinRing().

std::string core::chemical::sdf::atomTyper::element_

private

Definition at line 68 of file ctab_typer.hh.

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

core::chemical::ResidueTypeOP core::chemical::sdf::atomTyper::molecule_container_

private

Definition at line 64 of file ctab_typer.hh.

Referenced by atomTyper(), getType(), hasAmideN(), hasbbN(), hasCarbonylC(), hasCarboxylC(), hasCwithbbN(), hasGuanidiniumC(), and hasNinRing().

std::map< std::pair<std::string,core::chemical::BondName>,core::Size> core::chemical::sdf::atomTyper::numBonds_

private

Definition at line 66 of file ctab_typer.hh.

Referenced by get_bond_count(), get_bondelement_count(), get_bondtype_count(), and set_bond_count().

std::string core::chemical::sdf::atomTyper::type_

private

Definition at line 65 of file ctab_typer.hh.

Referenced by atomTyper(), and getType().

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

src/core/chemical/sdf/ctab_typer.hh
src/core/chemical/sdf/ctab_typer.cc

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation