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

#include <mol_writer.hh>

Public Member Functions
	MolWriter ()
	MolWriter (std::string const &ctab_mode)
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)
void	set_job_data (std::map< std::string, std::string > const &job_data)

Private Types
enum	CtabMode { V2000, V3000 }

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_properties (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)
std::list< std::string >	compose_job_info ()

Private Attributes
std::string const	line_header_
std::map< std::string, std::string >	job_data_
CtabMode	ctab_mode_

Member Enumeration Documentation

enum core::chemical::sdf::MolWriter::CtabMode

private

Enumerator
V2000
V3000

Constructor & Destructor Documentation

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

(

)

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

(

std::string const &

ctab_mode

)

References ctab_mode_, V2000, and V3000.

Member Function Documentation

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

private

References ctab_mode_, core::sequence::left, line_header_, V2000, and V3000.

Referenced by compose_ctab().

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

private

References core::chemical::sdf::BondData::bondType, ctab_mode_, line_header_, core::chemical::sdf::BondData::lower, type, core::chemical::sdf::BondData::upper, V2000, and V3000.

Referenced by compose_ctab().

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

private

References compose_atoms(), compose_bonds(), compose_properties(), ctab_mode_, line_header_, and V3000.

Referenced by output_residue().

std::list< std::string > core::chemical::sdf::MolWriter::compose_job_info ( )

private

References job_data_.

Referenced by output_residue().

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

private

References ctab_mode_, and V2000.

Referenced by output_residue().

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

private

Referenced by output_residue().

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

private

References ctab_mode_, core::sequence::end, runtime_assert, and V3000.

Referenced by compose_ctab().

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

private

Referenced by output_residue().

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

References compose_ctab(), compose_job_info(), compose_metadata(), compose_nbr_atom(), compose_typeinfo(), ctab_mode_, and V2000.

Referenced by output_residue().

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

References output_residue().

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

References utility::io::ozstream::close(), utility::io::ozstream::open(), and output_residue().

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

References utility::io::ozstream::close(), utility::io::ozstream::open(), and output_residue().

void core::chemical::sdf::MolWriter::set_job_data ( std::map< std::string, std::string > const &  job_data )

inline

References job_data_.

Member Data Documentation

CtabMode core::chemical::sdf::MolWriter::ctab_mode_

private

Referenced by compose_atoms(), compose_bonds(), compose_ctab(), compose_metadata(), compose_properties(), MolWriter(), and output_residue().

std::map<std::string,std::string> core::chemical::sdf::MolWriter::job_data_

private

Referenced by compose_job_info(), and set_job_data().

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

private

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

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

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