core::chemical::sdf::SDFParser Class Reference

#include <sdf_parser.hh>

Collaboration diagram for core::chemical::sdf::SDFParser:

Public Member Functions
	SDFParser (utility::vector1< std::string > file_vector)
void	SplitSDF ()
core::Size	GetNumberOfResidues ()
void	GenerateResidues ()
core::chemical::ResidueTypeOP	GetResidueByName (std::string name)
utility::vector1< std::string >	GetResidueNameVector ()

Private Attributes
std::map< std::string, utility::vector1< std::string > >	extended_data_map_
std::map< std::string, utility::vector1< std::string > >	mol_file_map_
utility::vector1< std::string >	file_vector_
std::map< std::string, core::chemical::ResidueTypeOP >	molecule_map_
utility::vector1< std::string >	molecule_name_vector_

Detailed Description

Definition at line 31 of file sdf_parser.hh.

Constructor & Destructor Documentation

core::chemical::sdf::SDFParser::SDFParser

(

utility::vector1< std::string >

file_vector)

Definition at line 36 of file sdf_parser.cc.

Member Function Documentation

void core::chemical::sdf::SDFParser::GenerateResidues

(

)

Definition at line 39 of file sdf_parser.cc.

References core::chemical::ChemicalManager::atom_type_set(), core::chemical::ChemicalManager::get_instance(), core::chemical::sdf::MolFileParser::GetResidueTypeOP(), core::chemical::ChemicalManager::mm_atom_type_set(), mol_file_map_, molecule_map_, and core::chemical::sdf::MolFileParser::parse_mol_file().

core::Size core::chemical::sdf::SDFParser::GetNumberOfResidues

(

)

Definition at line 61 of file sdf_parser.cc.

References mol_file_map_.

core::chemical::ResidueTypeOP core::chemical::sdf::SDFParser::GetResidueByName

(

std::string

name)

Definition at line 112 of file sdf_parser.cc.

References molecule_map_.

utility::vector1< std::string > core::chemical::sdf::SDFParser::GetResidueNameVector

(

)

Definition at line 66 of file sdf_parser.cc.

References molecule_name_vector_.

void core::chemical::sdf::SDFParser::SplitSDF

(

)

Definition at line 71 of file sdf_parser.cc.

References extended_data_map_, file_vector_, mol_file_map_, molecule_name_vector_, and core::scoring::pair.

Member Data Documentation

std::map<std::string,utility::vector1<std::string> > core::chemical::sdf::SDFParser::extended_data_map_

private

Definition at line 41 of file sdf_parser.hh.

Referenced by SplitSDF().

utility::vector1<std::string> core::chemical::sdf::SDFParser::file_vector_

private

Definition at line 43 of file sdf_parser.hh.

Referenced by SplitSDF().

std::map<std::string,utility::vector1<std::string> > core::chemical::sdf::SDFParser::mol_file_map_

private

Definition at line 42 of file sdf_parser.hh.

Referenced by GenerateResidues(), GetNumberOfResidues(), and SplitSDF().

std::map<std::string,core::chemical::ResidueTypeOP> core::chemical::sdf::SDFParser::molecule_map_

private

Definition at line 45 of file sdf_parser.hh.

Referenced by GenerateResidues(), and GetResidueByName().

utility::vector1<std::string> core::chemical::sdf::SDFParser::molecule_name_vector_

private

Definition at line 46 of file sdf_parser.hh.

Referenced by GetResidueNameVector(), and SplitSDF().

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

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