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

#include <mol_writer.hh>

Public Member Functions

 MolWriter ()
 
 MolWriter (std::string const &ctab_mode)
 
void output_residue (std::ostream &output_stream, core::conformation::ResidueCOP residue)
 
void output_residue (std::ostream &output_stream, core::chemical::ResidueTypeCOP residue_type)
 
void output_residue (std::ostream &output_stream, core::chemical::MutableResidueTypeCOP residue_type)
 
void output_residue (std::ostream &output_stream, core::conformation::Residue const &residue)
 
void output_residue (std::ostream &output_stream, core::chemical::ResidueType const &residue_type)
 
void output_residue (std::ostream &output_stream, core::chemical::MutableResidueType const &residue_type)
 
template<class Input_t >
void output_residue (std::string const &file_name, Input_t &residue)
 
void set_job_data (std::map< std::string, std::string > const &job_data)
 

Private Types

enum  CtabMode { V2000, V3000 }
 

Private Member Functions

std::ostream & open_file (std::string const &file_name) const
 
void output_residue_impl (std::ostream &output_stream, core::chemical::MutableResidueType const &residue_type, std::map< std::string, core::Vector > const &coords={})
 
std::list< std::string > compose_metadata (core::chemical::MutableResidueType const &residue)
 
std::list< std::string > compose_ctab (core::chemical::MutableResidueType const &residue, std::map< std::string, core::Vector > const &coords)
 
std::list< std::string > compose_atoms (core::chemical::MutableResidueType const &residue, std::map< std::string, core::Vector > const &coords)
 
std::list< std::string > compose_bonds (core::chemical::MutableResidueType const &residue)
 
std::list< std::string > compose_properties (core::chemical::MutableResidueType const &residue)
 
std::list< std::string > compose_atomnames (core::chemical::MutableResidueType const &residue)
 
std::list< std::string > compose_typeinfo (core::chemical::MutableResidueType const &residue)
 
std::list< std::string > compose_nbr_atom (core::chemical::MutableResidueType const &residue)
 
std::list< std::string > compose_naming (core::chemical::MutableResidueType const &residue)
 
std::list< std::string > compose_rosetta_properties (core::chemical::MutableResidueType const &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

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_atomnames ( core::chemical::MutableResidueType const &  residue)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_atoms ( core::chemical::MutableResidueType const &  residue,
std::map< std::string, core::Vector > const &  coords 
)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_bonds ( core::chemical::MutableResidueType const &  residue)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_ctab ( core::chemical::MutableResidueType const &  residue,
std::map< std::string, core::Vector > const &  coords 
)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_job_info ( )
private

References job_data_.

Referenced by output_residue_impl().

std::list< std::string > core::chemical::sdf::MolWriter::compose_metadata ( core::chemical::MutableResidueType const &  residue)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_naming ( core::chemical::MutableResidueType const &  residue)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_nbr_atom ( core::chemical::MutableResidueType const &  residue)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_properties ( core::chemical::MutableResidueType const &  residue)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_rosetta_properties ( core::chemical::MutableResidueType const &  residue)
private
std::list< std::string > core::chemical::sdf::MolWriter::compose_typeinfo ( core::chemical::MutableResidueType const &  residue)
private
std::ostream& core::chemical::sdf::MolWriter::open_file ( std::string const &  file_name) const
private
void core::chemical::sdf::MolWriter::output_residue ( std::ostream &  output_stream,
core::conformation::ResidueCOP  residue 
)
void core::chemical::sdf::MolWriter::output_residue ( std::ostream &  output_stream,
core::chemical::ResidueTypeCOP  residue_type 
)

References output_residue().

void core::chemical::sdf::MolWriter::output_residue ( std::ostream &  output_stream,
core::chemical::MutableResidueTypeCOP  residue_type 
)

References output_residue().

void core::chemical::sdf::MolWriter::output_residue ( std::ostream &  output_stream,
core::conformation::Residue const &  residue 
)
void core::chemical::sdf::MolWriter::output_residue ( std::ostream &  output_stream,
core::chemical::ResidueType const &  residue_type 
)

References output_residue_impl().

void core::chemical::sdf::MolWriter::output_residue ( std::ostream &  output_stream,
core::chemical::MutableResidueType const &  residue_type 
)

References output_residue_impl().

template<class Input_t >
void core::chemical::sdf::MolWriter::output_residue ( std::string const &  file_name,
Input_t &  residue 
)
inline
void core::chemical::sdf::MolWriter::output_residue_impl ( std::ostream &  output_stream,
core::chemical::MutableResidueType const &  residue_type,
std::map< std::string, core::Vector > const &  coords = {} 
)
private
void core::chemical::sdf::MolWriter::set_job_data ( std::map< std::string, std::string > const &  job_data)
inline

Member Data Documentation

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

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