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::CtabBase Class Referenceabstract

#include <ctab_base.hh>

Inheritance diagram for core::chemical::sdf::CtabBase:
Inheritance graph
[legend]
Collaboration diagram for core::chemical::sdf::CtabBase:
Collaboration graph
[legend]

Public Member Functions

 CtabBase (utility::vector1< std::string > const &connection_table_lines, core::chemical::ResidueTypeOP molecule_container, MolData const &mol_data)
 
virtual ~CtabBase ()
 
virtual void ParseTable ()=0
 
core::chemical::ResidueTypeOP GetResidueType ()
 
core::Size connection_table_length () const
 
std::string connection_table_line (core::Size const line_number) const
 
void add_index_name_pair (core::Size const index, std::string const atomname)
 
std::string atom_name_from_index (core::Size const index) const
 
bool check_for_aromatic (core::Size lower, core::Size upper)
 
void set_atom_type (core::Size const atomno, std::string const atomname)
 
void fix_atom_types ()
 

Private Member Functions

virtual void ParseAtom (std::string const atom_line, core::Size const atom_number)=0
 
virtual void ParseBond (std::string const bond_line)=0
 

Private Attributes

utility::vector1< std::string > connection_table_lines_
 
core::chemical::ResidueTypeOP molecule_container_
 
MolData mol_data_
 
std::map< core::Size, std::string > index_to_names_map_
 
std::map< core::Size, std::string > atom_type_data_map_
 
std::set< BondDatabond_type_data_set_
 

Constructor & Destructor Documentation

core::chemical::sdf::CtabBase::CtabBase ( utility::vector1< std::string > const &  connection_table_lines,
core::chemical::ResidueTypeOP  molecule_container,
MolData const &  mol_data 
)
core::chemical::sdf::CtabBase::~CtabBase ( )
virtual

Member Function Documentation

void core::chemical::sdf::CtabBase::add_index_name_pair ( core::Size const  index,
std::string const  atomname 
)
std::string core::chemical::sdf::CtabBase::atom_name_from_index ( core::Size const  index) const
bool core::chemical::sdf::CtabBase::check_for_aromatic ( core::Size  lower,
core::Size  upper 
)
core::Size core::chemical::sdf::CtabBase::connection_table_length ( ) const
std::string core::chemical::sdf::CtabBase::connection_table_line ( core::Size const  line_number) const
void core::chemical::sdf::CtabBase::fix_atom_types ( )
core::chemical::ResidueTypeOP core::chemical::sdf::CtabBase::GetResidueType ( )
virtual void core::chemical::sdf::CtabBase::ParseAtom ( std::string const  atom_line,
core::Size const  atom_number 
)
privatepure virtual
virtual void core::chemical::sdf::CtabBase::ParseBond ( std::string const  bond_line)
privatepure virtual
virtual void core::chemical::sdf::CtabBase::ParseTable ( )
pure virtual
void core::chemical::sdf::CtabBase::set_atom_type ( core::Size const  atomno,
std::string const  atomname 
)

Member Data Documentation

std::map<core::Size,std::string> core::chemical::sdf::CtabBase::atom_type_data_map_
private

Referenced by CtabBase(), and fix_atom_types().

std::set<BondData> core::chemical::sdf::CtabBase::bond_type_data_set_
private

Referenced by check_for_aromatic(), and CtabBase().

utility::vector1<std::string> core::chemical::sdf::CtabBase::connection_table_lines_
private
std::map<core::Size, std::string> core::chemical::sdf::CtabBase::index_to_names_map_
private
MolData core::chemical::sdf::CtabBase::mol_data_
private

Referenced by CtabBase().

core::chemical::ResidueTypeOP core::chemical::sdf::CtabBase::molecule_container_
private

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