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core::chemical::AddChi Class Reference

Add a chi angle to ResidueType. More...

#include <PatchOperation.hh>

Inheritance diagram for core::chemical::AddChi:
Inheritance graph
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Public Member Functions

 AddChi (Size const &chino_in, std::string const &atom1_in, std::string const &atom2_in, std::string const &atom3_in, std::string const &atom4_in)
 Constructor for when the chi index is specified. More...
 
 AddChi (std::string const &atom1_in, std::string const &atom2_in, std::string const &atom3_in, std::string const &atom4_in)
 Constructor for when the chi index is not specified. More...
 
bool apply (MutableResidueType &rsd) const override
 Add a chi angle. More...
 
std::string name () const override
 Return the name of this PatchOperation ("AddChi"). More...
 
- Public Member Functions inherited from core::chemical::PatchOperation
 ~PatchOperation () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
virtual utility::vector1
< std::string > 
adds_atoms ()
 Which atom(s), if any, is/are added. Used for fast matching of ResidueType/Patches to PDB residues. More...
 
virtual std::string deletes_atom ()
 Which atom, if any, is deleted. Used for fast matching of ResidueType/Patches to PDB residues. More...
 
virtual std::string adds_property () const
 Which property, if any, is added. More...
 
virtual ResidueProperty adds_property_enum () const
 Which property, if any, is added. More...
 
virtual std::string deletes_property () const
 Which property, if any, is deleted. More...
 
virtual ResidueProperty deletes_property_enum () const
 Which property, if any, is deleted. More...
 
virtual std::string deletes_variant () const
 Which variant, if any, is deleted. More...
 
virtual VariantType deletes_variant_enum () const
 Which variant, if any, is deleted, by enum. More...
 
virtual bool may_change_aa ()
 Generates a new aa. More...
 
virtual bool changes_connections_on (ResidueType const &, std::string const &) const
 Can this case change connections for the atom on the residue? More...
 
virtual std::string generates_name3 ()
 Generates name3. More...
 
virtual std::string generates_interchangeability_group ()
 Generates interchangeability_group. More...
 
virtual bool generates_base_residue ()
 Generates base residue – legacy for D_AA – do not use otherwise. More...
 
virtual bool applies_to_placeholder () const
 Special – does this apply to 'minimal', placeholder types? Generally true, unless updating aa or name3. More...
 

Private Attributes

bool no_index_
 
Size chino_
 
std::string atom1_
 
std::string atom2_
 
std::string atom3_
 
std::string atom4_
 

Detailed Description

Add a chi angle to ResidueType.

Author
Added by Andy M. Chen in June 2009

This is needed for PTMs, which often result in one or more extra chi angles.

Constructor & Destructor Documentation

core::chemical::AddChi::AddChi ( Size const &  chino_in,
std::string const &  atom1_in,
std::string const &  atom2_in,
std::string const &  atom3_in,
std::string const &  atom4_in 
)

Constructor for when the chi index is specified.

core::chemical::AddChi::AddChi ( std::string const &  atom1_in,
std::string const &  atom2_in,
std::string const &  atom3_in,
std::string const &  atom4_in 
)

Constructor for when the chi index is not specified.

In this case, the new chi will be added to the end of the list when this operation is applied.

Author
Labonte

Member Function Documentation

bool core::chemical::AddChi::apply ( MutableResidueType rsd) const
overridevirtual
std::string core::chemical::AddChi::name ( ) const
overridevirtual

Return the name of this PatchOperation ("AddChi").

Author
Vikram K. Mulligan (vmull.nosp@m.ig@u.nosp@m.w.edu).

Implements core::chemical::PatchOperation.

Member Data Documentation

std::string core::chemical::AddChi::atom1_
private

Referenced by apply().

std::string core::chemical::AddChi::atom2_
private

Referenced by apply().

std::string core::chemical::AddChi::atom3_
private

Referenced by apply().

std::string core::chemical::AddChi::atom4_
private

Referenced by apply().

Size core::chemical::AddChi::chino_
private

Referenced by apply().

bool core::chemical::AddChi::no_index_
private

Referenced by apply().


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