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< VD >	chi_atoms_
	the four atoms to build each chi angle More...
bool	is_proton_chi_ = false
	Is this chi a proton chi? More...
utility::vector1< Real >	proton_chi_samples_
	For a proton chi, the primary samples to diversify the rotamer library with. More...
utility::vector1< Real >	proton_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

MutableChiRecord() [1/2]

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

The constructor from four atom.

MutableChiRecord() [2/2]

core::chemical::MutableChiRecord::MutableChiRecord

(

utility::vector1< VD > const &

atm_vec

)

The constructor from an atom vector.

References chi_atoms_.

Member Function Documentation

add_chi_rotamer()

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

References chi_rotamers_, and core::simple_metrics::metrics::mean.

chi_atoms()

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

inline

References chi_atoms_.

chi_rotamers()

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

inline

References chi_rotamers_.

clear_chi_rotamers()

void core::chemical::MutableChiRecord::clear_chi_rotamers

(

)

References chi_rotamers_.

is_proton_chi()

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

inline

References is_proton_chi_.

proton_chi_extra_samples()

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

inline

References proton_chi_extra_samples_.

proton_chi_samples()

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

inline

References proton_chi_samples_.

remap_atom_vds()

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_.

set_chi_rotamers()

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

inline

References chi_rotamers_.

set_proton_chi() [1/2]

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

inline

References is_proton_chi_.

set_proton_chi() [2/2]

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

References is_proton_chi_, proton_chi_extra_samples_, and proton_chi_samples_.

Member Data Documentation

chi_atoms_

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().

chi_rotamers_

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().

is_proton_chi_

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

private

Is this chi a proton chi?

Referenced by is_proton_chi(), and set_proton_chi().

proton_chi_extra_samples_

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().

proton_chi_samples_

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().

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

• src/core/chemical/MutableChiRecord.hh
• src/core/chemical/MutableChiRecord.cc