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Public Member Functions | Private Attributes | List of all members
core::chemical::MutableChiRecord Class Reference

A class containing bundled info about chis. More...

#include <MutableChiRecord.hh>

Public Member Functions

 MutableChiRecord (VD atm1, VD atm2, VD atm3, VD atm4)
 The constructor from four atom. More...
 
 MutableChiRecord (utility::vector1< VD > const &atm_vec)
 The constructor from an atom vector. More...
 
void set_proton_chi (bool setting=true)
 
void set_proton_chi (utility::vector1< Real > const &dihedral_samples, utility::vector1< Real > const &extra_samples)
 
void add_chi_rotamer (Real const mean, Real const sdev)
 
void set_chi_rotamers (utility::vector1< std::pair< Real, Real > > const &rots)
 
void clear_chi_rotamers ()
 
void remap_atom_vds (std::map< VD, VD > const &old_to_new)
 Update the internal VDs based on the provide mapping. More...
 
utility::vector1< VD > const & chi_atoms () const
 
bool is_proton_chi () const
 
utility::vector1< Real > const & proton_chi_samples () const
 
utility::vector1< Real > const & proton_chi_extra_samples () const
 
utility::vector1< std::pair
< Real, Real > > const & 
chi_rotamers () const
 

Private Attributes

utility::vector1< VDchi_atoms_
 the four atoms to build each chi angle More...
 
bool is_proton_chi_ = false
 Is this chi a proton chi? More...
 
utility::vector1< Realproton_chi_samples_
 For a proton chi, the primary samples to diversify the rotamer library with. More...
 
utility::vector1< Realproton_chi_extra_samples_
 For a proton chi, how to handle extra ex_ levels. More...
 
utility::vector1< std::pair
< Real, Real > > 
chi_rotamers_
 Additional non-Dunbrack rotamer bins. More...
 

Detailed Description

A class containing bundled info about chis.

Constructor & Destructor Documentation

core::chemical::MutableChiRecord::MutableChiRecord ( VD  atm1,
VD  atm2,
VD  atm3,
VD  atm4 
)

The constructor from four atom.

core::chemical::MutableChiRecord::MutableChiRecord ( utility::vector1< VD > const &  atm_vec)

The constructor from an atom vector.

References chi_atoms_.

Member Function Documentation

void core::chemical::MutableChiRecord::add_chi_rotamer ( Real const  mean,
Real const  sdev 
)

References chi_rotamers_.

utility::vector1< VD > const& core::chemical::MutableChiRecord::chi_atoms ( ) const
inline

References chi_atoms_.

utility::vector1< std::pair< Real, Real > > const& core::chemical::MutableChiRecord::chi_rotamers ( ) const
inline

References chi_rotamers_.

void core::chemical::MutableChiRecord::clear_chi_rotamers ( )

References chi_rotamers_.

bool core::chemical::MutableChiRecord::is_proton_chi ( ) const
inline

References is_proton_chi_.

utility::vector1< Real > const& core::chemical::MutableChiRecord::proton_chi_extra_samples ( ) const
inline
utility::vector1< Real > const& core::chemical::MutableChiRecord::proton_chi_samples ( ) const
inline

References proton_chi_samples_.

void core::chemical::MutableChiRecord::remap_atom_vds ( std::map< VD, VD > const &  old_to_new)

Update the internal VDs based on the provide mapping.

References chi_atoms_.

void core::chemical::MutableChiRecord::set_chi_rotamers ( utility::vector1< std::pair< Real, Real > > const &  rots)
inline

References chi_rotamers_.

void core::chemical::MutableChiRecord::set_proton_chi ( bool  setting = true)
inline

References is_proton_chi_.

void core::chemical::MutableChiRecord::set_proton_chi ( utility::vector1< Real > const &  dihedral_samples,
utility::vector1< Real > const &  extra_samples 
)

Member Data Documentation

utility::vector1<VD> core::chemical::MutableChiRecord::chi_atoms_
private

the four atoms to build each chi angle

Referenced by chi_atoms(), MutableChiRecord(), and remap_atom_vds().

utility::vector1< std::pair< Real, Real > > core::chemical::MutableChiRecord::chi_rotamers_
private

Additional non-Dunbrack rotamer bins.

pair<Real,Real> ==> mean,sdev for each chi angle i and rotamer j: chi_rotamers_[i][j]

Referenced by add_chi_rotamer(), chi_rotamers(), clear_chi_rotamers(), and set_chi_rotamers().

bool core::chemical::MutableChiRecord::is_proton_chi_ = false
private

Is this chi a proton chi?

Referenced by is_proton_chi(), and set_proton_chi().

utility::vector1< Real > core::chemical::MutableChiRecord::proton_chi_extra_samples_
private

For a proton chi, how to handle extra ex_ levels.

Referenced by proton_chi_extra_samples(), and set_proton_chi().

utility::vector1< Real > core::chemical::MutableChiRecord::proton_chi_samples_
private

For a proton chi, the primary samples to diversify the rotamer library with.

Referenced by proton_chi_samples(), and set_proton_chi().


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