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protocols::jumping::ResiduePairJumpSingle Class Reference

a single residue component of a ResiduePairJump class More...

#include <ResiduePairJump.hh>

Inheritance diagram for protocols::jumping::ResiduePairJumpSingle:
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Public Member Functions

 ResiduePairJumpSingle ()
 empty constructor More...
 
 ~ResiduePairJumpSingle () override
 
 ResiduePairJumpSingle (core::chemical::ResidueType const &residue_type)
 constructed by residue_type More...
 
bool jumpAtoms_defined () const
 have jumpAtoms been defined? More...
 
bool cstAtoms_defined () const
 have cstAtoms been defined? More...
 
bool fixResidue () const
 whether this residue has internal flexibility More...
 
core::chemical::ResidueTypeCOP residueType () const
 access residue type More...
 
utility::vector1< std::string >
const & 
jumpAtoms () const
 access all three jumpAtoms at once More...
 
std::string const jumpAtoms (core::Size i) const
 access single jumpAtom one at a time More...
 
utility::vector1< std::string >
const & 
cstAtoms () const
 access all three cstAtoms at once More...
 
std::string const cstAtoms (core::Size i) const
 access single cstAtom one at a time More...
 
void set_jumpAtoms (utility::vector1< std::string > const &jump_atoms)
 set all three jumpAtoms at once More...
 
void set_jumpAtoms (core::Size i, std::string const &atom_name)
 set single jumpAtom one at a time More...
 
void set_cstAtoms (utility::vector1< std::string > const &cst_atoms)
 set all three cstAtoms at once More...
 
void set_cstAtoms (core::Size i, std::string const &atom_name)
 set all single cstAtom one at a time More...
 

Private Attributes

core::chemical::ResidueTypeCOP residueType_
 internal data – residue type More...
 
utility::vector1< std::string > jumpAtoms_
 internal data – atom names (3) for creating the jump More...
 
utility::vector1< std::string > cstAtoms_
 internal data – atom names (3) for defining cst More...
 
bool fixResidue_
 internal data – whether to consider internal flexibility within this residue More...
 

Detailed Description

a single residue component of a ResiduePairJump class

a residue type with information which atoms to be used to define a jump and cst.

Constructor & Destructor Documentation

protocols::jumping::ResiduePairJumpSingle::ResiduePairJumpSingle ( )
default

empty constructor

protocols::jumping::ResiduePairJumpSingle::~ResiduePairJumpSingle ( )
overridedefault
protocols::jumping::ResiduePairJumpSingle::ResiduePairJumpSingle ( core::chemical::ResidueType const &  residue_type)

constructed by residue_type

Member Function Documentation

utility::vector1< std::string > const& protocols::jumping::ResiduePairJumpSingle::cstAtoms ( ) const
inline

access all three cstAtoms at once

References cstAtoms_.

std::string const protocols::jumping::ResiduePairJumpSingle::cstAtoms ( core::Size  i) const
inline

access single cstAtom one at a time

References cstAtoms_.

bool protocols::jumping::ResiduePairJumpSingle::cstAtoms_defined ( ) const
inline

have cstAtoms been defined?

References cstAtoms_.

bool protocols::jumping::ResiduePairJumpSingle::fixResidue ( ) const
inline

whether this residue has internal flexibility

References fixResidue_.

utility::vector1< std::string > const& protocols::jumping::ResiduePairJumpSingle::jumpAtoms ( ) const
inline

access all three jumpAtoms at once

References jumpAtoms_.

std::string const protocols::jumping::ResiduePairJumpSingle::jumpAtoms ( core::Size  i) const
inline

access single jumpAtom one at a time

References jumpAtoms_.

bool protocols::jumping::ResiduePairJumpSingle::jumpAtoms_defined ( ) const
inline

have jumpAtoms been defined?

References jumpAtoms_.

core::chemical::ResidueTypeCOP protocols::jumping::ResiduePairJumpSingle::residueType ( ) const

access residue type

References residueType_.

void protocols::jumping::ResiduePairJumpSingle::set_cstAtoms ( utility::vector1< std::string > const &  cst_atoms)

set all three cstAtoms at once

References cstAtoms_.

void protocols::jumping::ResiduePairJumpSingle::set_cstAtoms ( core::Size  i,
std::string const &  atom_name 
)

set all single cstAtom one at a time

References cstAtoms_.

void protocols::jumping::ResiduePairJumpSingle::set_jumpAtoms ( utility::vector1< std::string > const &  jump_atoms)

set all three jumpAtoms at once

References jumpAtoms_.

void protocols::jumping::ResiduePairJumpSingle::set_jumpAtoms ( core::Size  i,
std::string const &  atom_name 
)

set single jumpAtom one at a time

References jumpAtoms_.

Member Data Documentation

utility::vector1< std::string > protocols::jumping::ResiduePairJumpSingle::cstAtoms_
private

internal data – atom names (3) for defining cst

Referenced by cstAtoms(), cstAtoms_defined(), and set_cstAtoms().

bool protocols::jumping::ResiduePairJumpSingle::fixResidue_
private

internal data – whether to consider internal flexibility within this residue

Referenced by fixResidue().

utility::vector1< std::string > protocols::jumping::ResiduePairJumpSingle::jumpAtoms_
private

internal data – atom names (3) for creating the jump

Referenced by jumpAtoms(), jumpAtoms_defined(), and set_jumpAtoms().

core::chemical::ResidueTypeCOP protocols::jumping::ResiduePairJumpSingle::residueType_
private

internal data – residue type

Referenced by residueType().


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