core::chemical::sdf::MolWriter Class Reference

#include <mol_writer.hh>

Collaboration diagram for core::chemical::sdf::MolWriter:

Public Member Functions
	MolWriter ()
void	output_residue (utility::io::ozstream &output_stream, core::conformation::ResidueCOP residue)
void	output_residue (utility::io::ozstream &output_stream, core::chemical::ResidueTypeOP residue_type)
void	output_residue (std::string const file_name, core::conformation::ResidueCOP residue)
void	output_residue (std::string const file_name, core::chemical::ResidueTypeOP residue_type)

Private Member Functions
std::list< std::string >	compose_metadata (core::conformation::ResidueCOP residue)
std::list< std::string >	compose_ctab (core::conformation::ResidueCOP residue)
std::list< std::string >	compose_atoms (core::conformation::ResidueCOP residue)
std::list< std::string >	compose_bonds (core::conformation::ResidueCOP residue)
std::list< std::string >	compose_typeinfo (core::conformation::ResidueCOP residue)
std::list< std::string >	compose_nbr_atom (core::conformation::ResidueCOP residue)

Private Attributes
std::string const	line_header_

Detailed Description

Definition at line 32 of file mol_writer.hh.

Constructor & Destructor Documentation

core::chemical::sdf::MolWriter::MolWriter

(

)

Definition at line 36 of file mol_writer.cc.

Member Function Documentation

std::list< std::string > core::chemical::sdf::MolWriter::compose_atoms ( core::conformation::ResidueCOP  residue)

private

Definition at line 139 of file mol_writer.cc.

References line_header_.

Referenced by compose_ctab().

std::list< std::string > core::chemical::sdf::MolWriter::compose_bonds ( core::conformation::ResidueCOP  residue)

private

Definition at line 166 of file mol_writer.cc.

References core::chemical::sdf::BondData::bondType, line_header_, core::chemical::sdf::BondData::lower, and core::chemical::sdf::BondData::upper.

Referenced by compose_ctab().

std::list< std::string > core::chemical::sdf::MolWriter::compose_ctab ( core::conformation::ResidueCOP  residue)

private

Definition at line 106 of file mol_writer.cc.

References compose_atoms(), compose_bonds(), and line_header_.

Referenced by output_residue().

std::list< std::string > core::chemical::sdf::MolWriter::compose_metadata ( core::conformation::ResidueCOP  residue)

private

Definition at line 89 of file mol_writer.cc.

Referenced by output_residue().

std::list< std::string > core::chemical::sdf::MolWriter::compose_nbr_atom ( core::conformation::ResidueCOP  residue)

private

Definition at line 249 of file mol_writer.cc.

Referenced by output_residue().

std::list< std::string > core::chemical::sdf::MolWriter::compose_typeinfo ( core::conformation::ResidueCOP  residue)

private

Definition at line 227 of file mol_writer.cc.

Referenced by output_residue().

void core::chemical::sdf::MolWriter::output_residue	(	utility::io::ozstream &	output_stream,
		core::conformation::ResidueCOP	residue
	)

Definition at line 40 of file mol_writer.cc.

References compose_ctab(), compose_metadata(), compose_nbr_atom(), and compose_typeinfo().

Referenced by output_residue().

void core::chemical::sdf::MolWriter::output_residue	(	utility::io::ozstream &	output_stream,
		core::chemical::ResidueTypeOP	residue_type
	)

Definition at line 63 of file mol_writer.cc.

References output_residue().

void core::chemical::sdf::MolWriter::output_residue	(	std::string const	file_name,
		core::conformation::ResidueCOP	residue
	)

Definition at line 72 of file mol_writer.cc.

References output_residue().

void core::chemical::sdf::MolWriter::output_residue	(	std::string const	file_name,
		core::chemical::ResidueTypeOP	residue_type
	)

Definition at line 81 of file mol_writer.cc.

References output_residue().

Member Data Documentation

std::string const core::chemical::sdf::MolWriter::line_header_

private

Definition at line 52 of file mol_writer.hh.

Referenced by compose_atoms(), compose_bonds(), and compose_ctab().

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

• src/core/chemical/sdf/mol_writer.hh
• src/core/chemical/sdf/mol_writer.cc