Rosetta 3.5
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::chemical::sdf::MolFileParser Class Reference

#include <mol_parser.hh>

Collaboration diagram for core::chemical::sdf::MolFileParser:
Collaboration graph
[legend]

Public Member Functions

 MolFileParser (const utility::vector1< std::string > mol_file_lines)
 
 MolFileParser (const std::string file_name)
 
void parse_mol_file (core::chemical::AtomTypeSetCAP atom_types, ElementSetCAP elements, core::chemical::MMAtomTypeSetCAP mm_atom_types, core::chemical::orbitals::OrbitalTypeSetCAP orbital_type_set)
 
core::chemical::ResidueTypeOP GetResidueTypeOP ()
 
core::chemical::ResidueType GetResidueType ()
 
std::string GetMoleculeName ()
 
std::string GetMoleculeInfo ()
 
std::string GetMoleculeComments ()
 

Private Member Functions

std::string FindNbrAtom ()
 

Private Attributes

utility::vector1< std::string > mol_file_lines_
 
core::chemical::ResidueTypeOP molecule_container_
 
MolData mol_data_
 
std::string molecule_name_
 
std::string molecule_info_
 
std::string molecule_comments_
 

Constructor & Destructor Documentation

core::chemical::sdf::MolFileParser::MolFileParser ( const utility::vector1< std::string >  mol_file_lines)
core::chemical::sdf::MolFileParser::MolFileParser ( const std::string  file_name)

References mol_file_lines_.

Member Function Documentation

std::string core::chemical::sdf::MolFileParser::FindNbrAtom ( )
private
std::string core::chemical::sdf::MolFileParser::GetMoleculeComments ( )

References molecule_comments_.

std::string core::chemical::sdf::MolFileParser::GetMoleculeInfo ( )

References molecule_info_.

std::string core::chemical::sdf::MolFileParser::GetMoleculeName ( )

References molecule_name_.

core::chemical::ResidueType core::chemical::sdf::MolFileParser::GetResidueType ( )

References molecule_container_.

core::chemical::ResidueTypeOP core::chemical::sdf::MolFileParser::GetResidueTypeOP ( )
void core::chemical::sdf::MolFileParser::parse_mol_file ( core::chemical::AtomTypeSetCAP  atom_types,
ElementSetCAP  elements,
core::chemical::MMAtomTypeSetCAP  mm_atom_types,
core::chemical::orbitals::OrbitalTypeSetCAP  orbital_type_set 
)

Member Data Documentation

MolData core::chemical::sdf::MolFileParser::mol_data_
private

Referenced by FindNbrAtom(), and parse_mol_file().

utility::vector1<std::string> core::chemical::sdf::MolFileParser::mol_file_lines_
private

Referenced by MolFileParser(), and parse_mol_file().

std::string core::chemical::sdf::MolFileParser::molecule_comments_
private
core::chemical::ResidueTypeOP core::chemical::sdf::MolFileParser::molecule_container_
private
std::string core::chemical::sdf::MolFileParser::molecule_info_
private

Referenced by GetMoleculeInfo(), and parse_mol_file().

std::string core::chemical::sdf::MolFileParser::molecule_name_
private

Referenced by GetMoleculeName(), and parse_mol_file().


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