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core::scoring::mm::MMBondAngleResidueTypeParamSet Class Reference

#include <MMBondAngleResidueTypeParamSet.hh>

Inheritance diagram for core::scoring::mm::MMBondAngleResidueTypeParamSet:
Inheritance graph
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Public Member Functions

 MMBondAngleResidueTypeParamSet ()
 ctor More...
 
MMBondAngleLibrary const * mm_bondangle_library () const
 get bond angle library for newly created ResidueTypeParam objects More...
 
void mm_bondangle_library (MMBondAngleLibrary const *value)
 set bond angle library for newly created ResidueTypeParam objects More...
 
bool use_residue_type_theta0 () const
 get use of ResidueType theta0 in newly created ResidueTypeParam objects More...
 
void use_residue_type_theta0 (bool value)
 set use of ResidueType theta0 in newly created ResidueTypeParam objects More...
 
utility::vector1< std::string >
const & 
central_atoms_to_score () const
 get central atoms to score in newly created ResidueTypeParam objects More...
 
void central_atoms_to_score (utility::vector1< std::string > const &value)
 set central atoms to score in newly created ResidueTypeParam objects More...
 
MMBondAngleResidueTypeParam const & get (core::chemical::ResidueType const &residue_type)
 lookup a param object for a given ResidueType More...
 
MMBondAngleResidueTypeParam const * get (core::chemical::ResidueType const &residue_type) const
 lookup a param object for a given ResidueType, does not auto-create More...
 
void lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, core::Real &Ktheta, core::Real &theta0)
 lookup Ktheta and theta0 for any bond angle in a conformation More...
 
void lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, core::Real &Ktheta, core::Real &theta0) const
 lookup Ktheta and theta0 for any bond angle in a conformation More...
 

Private Member Functions

void lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, MMBondAngleResidueTypeParam const &residue_type_param, core::Real &Ktheta, core::Real &theta0) const
 lookup Ktheta and theta0 for any bond angle in a conformation More...
 

Private Attributes

MMBondAngleLibrary const * mm_bondangle_library_
 bond angle library for deriving new ResidueTypeParam objects More...
 
bool use_residue_type_theta0_
 use ResidueType defined theta0 in newly created ResidueTypeParam objects More...
 
utility::vector1< std::string > central_atoms_to_score_
 only score certain central atoms in newly created ResidueTypeParam objects More...
 
std::map< std::string,
MMBondAngleResidueTypeParam
reside_type_param_map_
 mapping from ResidueType name to ResidueTypeParam More...
 

Constructor & Destructor Documentation

core::scoring::mm::MMBondAngleResidueTypeParamSet::MMBondAngleResidueTypeParamSet ( )

ctor

Member Function Documentation

utility::vector1<std::string> const& core::scoring::mm::MMBondAngleResidueTypeParamSet::central_atoms_to_score ( ) const
inline

get central atoms to score in newly created ResidueTypeParam objects

References central_atoms_to_score_.

void core::scoring::mm::MMBondAngleResidueTypeParamSet::central_atoms_to_score ( utility::vector1< std::string > const &  value)
inline

set central atoms to score in newly created ResidueTypeParam objects

References central_atoms_to_score_.

MMBondAngleResidueTypeParam const & core::scoring::mm::MMBondAngleResidueTypeParamSet::get ( core::chemical::ResidueType const &  residue_type)
MMBondAngleResidueTypeParam const * core::scoring::mm::MMBondAngleResidueTypeParamSet::get ( core::chemical::ResidueType const &  residue_type) const

lookup a param object for a given ResidueType, does not auto-create

References core::chemical::ResidueTypeBase::name(), and reside_type_param_map_.

void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup ( core::conformation::Conformation const &  conformation,
core::id::AtomID const &  atomid1,
core::id::AtomID const &  atomid2,
core::id::AtomID const &  atomid3,
core::Real Ktheta,
core::Real theta0 
)

lookup Ktheta and theta0 for any bond angle in a conformation

References core::conformation::Conformation::residue_type(), and core::id::AtomID::rsd().

Referenced by lookup().

void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup ( core::conformation::Conformation const &  conformation,
core::id::AtomID const &  atomid1,
core::id::AtomID const &  atomid2,
core::id::AtomID const &  atomid3,
core::Real Ktheta,
core::Real theta0 
) const
void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup ( core::conformation::Conformation const &  conformation,
core::id::AtomID const &  atomid1,
core::id::AtomID const &  atomid2,
core::id::AtomID const &  atomid3,
MMBondAngleResidueTypeParam const &  residue_type_param,
core::Real Ktheta,
core::Real theta0 
) const
private
MMBondAngleLibrary const* core::scoring::mm::MMBondAngleResidueTypeParamSet::mm_bondangle_library ( ) const
inline

get bond angle library for newly created ResidueTypeParam objects

References mm_bondangle_library_.

void core::scoring::mm::MMBondAngleResidueTypeParamSet::mm_bondangle_library ( MMBondAngleLibrary const *  value)
inline

set bond angle library for newly created ResidueTypeParam objects

References mm_bondangle_library_.

bool core::scoring::mm::MMBondAngleResidueTypeParamSet::use_residue_type_theta0 ( ) const
inline

get use of ResidueType theta0 in newly created ResidueTypeParam objects

References use_residue_type_theta0_.

void core::scoring::mm::MMBondAngleResidueTypeParamSet::use_residue_type_theta0 ( bool  value)
inline

set use of ResidueType theta0 in newly created ResidueTypeParam objects

References use_residue_type_theta0_.

Member Data Documentation

utility::vector1<std::string> core::scoring::mm::MMBondAngleResidueTypeParamSet::central_atoms_to_score_
private

only score certain central atoms in newly created ResidueTypeParam objects

Referenced by central_atoms_to_score(), get(), and lookup().

MMBondAngleLibrary const* core::scoring::mm::MMBondAngleResidueTypeParamSet::mm_bondangle_library_
private

bond angle library for deriving new ResidueTypeParam objects

Referenced by get(), lookup(), and mm_bondangle_library().

std::map<std::string, MMBondAngleResidueTypeParam> core::scoring::mm::MMBondAngleResidueTypeParamSet::reside_type_param_map_
private

mapping from ResidueType name to ResidueTypeParam

Referenced by get().

bool core::scoring::mm::MMBondAngleResidueTypeParamSet::use_residue_type_theta0_
private

use ResidueType defined theta0 in newly created ResidueTypeParam objects

Referenced by get(), lookup(), and use_residue_type_theta0().


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