OpenStructure
Public Member Functions | Data Fields
ResidueDefinition Struct Reference

#include <omf.hh>

Public Member Functions

 ResidueDefinition ()
 
 ResidueDefinition (const ost::mol::ResidueHandle &res)
 
bool operator== (const ResidueDefinition &other) const
 
bool operator!= (const ResidueDefinition &other) const
 
void ToStream (std::ostream &stream) const
 
void FromStream (std::istream &stream)
 
int GetIdx (const String &aname) const
 
const std::set< int > & GetRotamericAtoms () const
 
const std::vector< ChiDefinition > & GetChiDefinitions () const
 
const std::vector< SidechainAtomRule > & GetSidechainAtomRules () const
 
int GetNChiAngles () const
 
void _InitIdxMapper () const
 
void _AddChiDefinition (int idx_one, int idx_two, int idx_three, int idx_four)
 
void _AddAtomRule (int a_idx, int anch_one_idx, int anch_two_idx, int anch_three_idx, Real bond_length, Real angle, int dihedral_idx, Real base_dihedral)
 
 ResidueDefinition ()
 
 ResidueDefinition (const ost::mol::ResidueHandle &res)
 
bool operator== (const ResidueDefinition &other) const
 
bool operator!= (const ResidueDefinition &other) const
 
void ToStream (std::ostream &stream) const
 
void FromStream (std::istream &stream)
 
int GetIdx (const String &aname) const
 
const std::set< int > & GetRotamericAtoms () const
 
const std::vector< ChiDefinition > & GetChiDefinitions () const
 
const std::vector< SidechainAtomRule > & GetSidechainAtomRules () const
 
int GetNChiAngles () const
 
void _InitIdxMapper () const
 
void _AddChiDefinition (int idx_one, int idx_two, int idx_three, int idx_four)
 
void _AddAtomRule (int a_idx, int anch_one_idx, int anch_two_idx, int anch_three_idx, Real bond_length, Real angle, int dihedral_idx, Real base_dihedral)
 

Data Fields

String name
 
char olc
 
char chem_type
 
char chem_class
 
std::vector< String > anames
 
std::vector< String > elements
 
std::vector< bool > is_hetatm
 
std::vector< int > bonds
 
std::vector< int > bond_orders
 
std::map< String, int > idx_mapper
 
std::set< int > rotameric_atoms
 
std::vector< ChiDefinition > chi_definitions
 
std::vector< SidechainAtomRule > sidechain_atom_rules
 
std::set< int > critical_sidechain_angles
 

Detailed Description

Definition at line 60 of file omf.hh.

Constructor & Destructor Documentation

◆ ResidueDefinition() [1/4]

ResidueDefinition ( )
inline

Definition at line 62 of file omf.hh.

◆ ResidueDefinition() [2/4]

ResidueDefinition ( const ost::mol::ResidueHandle &  res)

◆ ResidueDefinition() [3/4]

ResidueDefinition ( )
inline

Definition at line 62 of file omf.hh.

◆ ResidueDefinition() [4/4]

ResidueDefinition ( const ost::mol::ResidueHandle &  res)

Member Function Documentation

◆ _AddAtomRule() [1/2]

void _AddAtomRule ( int  a_idx,
int  anch_one_idx,
int  anch_two_idx,
int  anch_three_idx,
Real  bond_length,
Real  angle,
int  dihedral_idx,
Real  base_dihedral 
)

◆ _AddAtomRule() [2/2]

void _AddAtomRule ( int  a_idx,
int  anch_one_idx,
int  anch_two_idx,
int  anch_three_idx,
Real  bond_length,
Real  angle,
int  dihedral_idx,
Real  base_dihedral 
)

◆ _AddChiDefinition() [1/2]

void _AddChiDefinition ( int  idx_one,
int  idx_two,
int  idx_three,
int  idx_four 
)

◆ _AddChiDefinition() [2/2]

void _AddChiDefinition ( int  idx_one,
int  idx_two,
int  idx_three,
int  idx_four 
)

◆ _InitIdxMapper() [1/2]

void _InitIdxMapper ( ) const

◆ _InitIdxMapper() [2/2]

void _InitIdxMapper ( ) const

◆ FromStream() [1/2]

void FromStream ( std::istream &  stream)

◆ FromStream() [2/2]

void FromStream ( std::istream &  stream)

◆ GetChiDefinitions() [1/2]

const std::vector<ChiDefinition>& GetChiDefinitions ( ) const

◆ GetChiDefinitions() [2/2]

const std::vector<ChiDefinition>& GetChiDefinitions ( ) const

◆ GetIdx() [1/2]

int GetIdx ( const String &  aname) const

◆ GetIdx() [2/2]

int GetIdx ( const String &  aname) const

◆ GetNChiAngles() [1/2]

int GetNChiAngles ( ) const

◆ GetNChiAngles() [2/2]

int GetNChiAngles ( ) const

◆ GetRotamericAtoms() [1/2]

const std::set<int>& GetRotamericAtoms ( ) const

◆ GetRotamericAtoms() [2/2]

const std::set<int>& GetRotamericAtoms ( ) const

◆ GetSidechainAtomRules() [1/2]

const std::vector<SidechainAtomRule>& GetSidechainAtomRules ( ) const

◆ GetSidechainAtomRules() [2/2]

const std::vector<SidechainAtomRule>& GetSidechainAtomRules ( ) const

◆ operator!=() [1/2]

bool operator!= ( const ResidueDefinition &  other) const
inline

Definition at line 78 of file omf.hh.

◆ operator!=() [2/2]

bool operator!= ( const ResidueDefinition &  other) const
inline

Definition at line 78 of file omf.hh.

◆ operator==() [1/2]

bool operator== ( const ResidueDefinition &  other) const
inline

Definition at line 66 of file omf.hh.

◆ operator==() [2/2]

bool operator== ( const ResidueDefinition &  other) const
inline

Definition at line 66 of file omf.hh.

◆ ToStream() [1/2]

void ToStream ( std::ostream &  stream) const

◆ ToStream() [2/2]

void ToStream ( std::ostream &  stream) const

Field Documentation

◆ anames

std::vector< String > anames

Definition at line 110 of file omf.hh.

◆ bond_orders

std::vector< int > bond_orders

Definition at line 114 of file omf.hh.

◆ bonds

std::vector< int > bonds

Definition at line 113 of file omf.hh.

◆ chem_class

char chem_class

Definition at line 109 of file omf.hh.

◆ chem_type

char chem_type

Definition at line 108 of file omf.hh.

◆ chi_definitions

std::vector< ChiDefinition > chi_definitions

Definition at line 117 of file omf.hh.

◆ critical_sidechain_angles

std::set< int > critical_sidechain_angles

Definition at line 119 of file omf.hh.

◆ elements

std::vector< String > elements

Definition at line 111 of file omf.hh.

◆ idx_mapper

std::map< String, int > idx_mapper
mutable

Definition at line 115 of file omf.hh.

◆ is_hetatm

std::vector< bool > is_hetatm

Definition at line 112 of file omf.hh.

◆ name

String name

Definition at line 106 of file omf.hh.

◆ olc

char olc

Definition at line 107 of file omf.hh.

◆ rotameric_atoms

std::set< int > rotameric_atoms

Definition at line 116 of file omf.hh.

◆ sidechain_atom_rules

std::vector< SidechainAtomRule > sidechain_atom_rules

Definition at line 118 of file omf.hh.

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