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Public Member Functions | Data Fields
ChainData Struct Reference

#include <omf.hh>

Public Member Functions

 ChainData ()
 
 ChainData (const ost::mol::ChainHandle &chain, const std::vector< ResidueDefinition > &residue_definitions, const std::unordered_map< unsigned long, int > &res_idx_map, const std::vector< std::pair< unsigned long, unsigned long > > &inter_residue_bonds, const std::vector< int > &inter_residue_bond_orders, std::unordered_map< long, int > &atom_idx_mapper)
 
void ToStream (std::ostream &stream, const std::vector< ResidueDefinition > &res_def, Real max_error, bool avg_bfactors, bool round_bfactors, bool skip_ss) const
 
void FromStream (std::istream &stream, const std::vector< ResidueDefinition > &res_def, int version, Real max_error, bool avg_bfactors, bool round_bfactors, bool skip_ss)
 
 ChainData ()
 
 ChainData (const ost::mol::ChainHandle &chain, const std::vector< ResidueDefinition > &residue_definitions, const std::unordered_map< unsigned long, int > &res_idx_map, const std::vector< std::pair< unsigned long, unsigned long > > &inter_residue_bonds, const std::vector< int > &inter_residue_bond_orders, std::unordered_map< long, int > &atom_idx_mapper)
 
void ToStream (std::ostream &stream, const std::vector< ResidueDefinition > &res_def, Real max_error, bool avg_bfactors, bool round_bfactors, bool skip_ss) const
 
void FromStream (std::istream &stream, const std::vector< ResidueDefinition > &res_def, int version, Real max_error, bool avg_bfactors, bool round_bfactors, bool skip_ss)
 

Data Fields

String ch_name
 
ost::mol::ChainType chain_type
 
std::vector< int > res_def_indices
 
std::vector< int > rnums
 
std::vector< char > insertion_codes
 
std::vector< char > sec_structures
 
std::vector< Realoccupancies
 
std::vector< Realbfactors
 
geom::Vec3List positions
 
std::vector< int > bonds
 
std::vector< int > bond_orders
 

Detailed Description

Definition at line 122 of file omf.hh.

Constructor & Destructor Documentation

ChainData ( )
inline

Definition at line 124 of file omf.hh.

ChainData ( const ost::mol::ChainHandle chain,
const std::vector< ResidueDefinition > &  residue_definitions,
const std::unordered_map< unsigned long, int > &  res_idx_map,
const std::vector< std::pair< unsigned long, unsigned long > > &  inter_residue_bonds,
const std::vector< int > &  inter_residue_bond_orders,
std::unordered_map< long, int > &  atom_idx_mapper 
)
ChainData ( )
inline

Definition at line 124 of file omf.hh.

ChainData ( const ost::mol::ChainHandle chain,
const std::vector< ResidueDefinition > &  residue_definitions,
const std::unordered_map< unsigned long, int > &  res_idx_map,
const std::vector< std::pair< unsigned long, unsigned long > > &  inter_residue_bonds,
const std::vector< int > &  inter_residue_bond_orders,
std::unordered_map< long, int > &  atom_idx_mapper 
)

Member Function Documentation

void FromStream ( std::istream &  stream,
const std::vector< ResidueDefinition > &  res_def,
int  version,
Real  max_error,
bool  avg_bfactors,
bool  round_bfactors,
bool  skip_ss 
)
void FromStream ( std::istream &  stream,
const std::vector< ResidueDefinition > &  res_def,
int  version,
Real  max_error,
bool  avg_bfactors,
bool  round_bfactors,
bool  skip_ss 
)
void ToStream ( std::ostream &  stream,
const std::vector< ResidueDefinition > &  res_def,
Real  max_error,
bool  avg_bfactors,
bool  round_bfactors,
bool  skip_ss 
) const
void ToStream ( std::ostream &  stream,
const std::vector< ResidueDefinition > &  res_def,
Real  max_error,
bool  avg_bfactors,
bool  round_bfactors,
bool  skip_ss 
) const

Field Documentation

std::vector< Real > bfactors

Definition at line 156 of file omf.hh.

std::vector< int > bond_orders

Definition at line 162 of file omf.hh.

std::vector< int > bonds

Definition at line 161 of file omf.hh.

String ch_name

Definition at line 145 of file omf.hh.

ost::mol::ChainType chain_type

Definition at line 146 of file omf.hh.

std::vector< char > insertion_codes

Definition at line 151 of file omf.hh.

std::vector< Real > occupancies

Definition at line 155 of file omf.hh.

geom::Vec3List positions

Definition at line 157 of file omf.hh.

std::vector< int > res_def_indices

Definition at line 149 of file omf.hh.

std::vector< int > rnums

Definition at line 150 of file omf.hh.

std::vector< char > sec_structures

Definition at line 152 of file omf.hh.


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