core::pack::dunbrack::RotamerLibraryScratchSpace Class Reference

#include <RotamerLibraryScratchSpace.hh>

Public Member Functions
	RotamerLibraryScratchSpace ()
virtual	~RotamerLibraryScratchSpace ()
Real	rotprob () const
Real	negln_rotprob () const
Size4 const &	rotwell () const
Real4 const &	chimean () const
Real4 const &	chisd () const
Real4 const &	chidev () const
Real4 const &	chidevpen () const
Real3 const &	drotprob_dbb () const
Real3 const &	dneglnrotprob_dbb () const
Real4 const &	dchimean_dphi () const
Real4 const &	dchimean_dpsi () const
Real4 const &	dchisd_dphi () const
Real4 const &	dchisd_dpsi () const
Real3 const &	dchidevpen_dbb () const
Real4 const &	dchidevpen_dchi () const
Real3 const &	dE_dbb () const
Real3 const &	dE_dbb_dev () const
Real3 const &	dE_dbb_semi () const
Real4 const &	dE_dchi () const
Real4 const &	dE_dchi_dev () const
Real4 const &	dE_dchi_semi () const
Real4 const &	dE_dphi_dev () const
Real4 const &	dE_dpsi_dev () const
Real	fa_dun_tot () const
Real	fa_dun_rot () const
Real	fa_dun_semi () const
Real	fa_dun_dev () const
Real &	rotprob ()
Real &	negln_rotprob ()
Size4 &	rotwell ()
Real4 &	chimean ()
Real4 &	chisd ()
Real4 &	chidev ()
Real4 &	chidevpen ()
Real3 &	drotprob_dbb ()
Real3 &	dneglnrotprob_dbb ()
Real4 &	dchimean_dphi ()
Real4 &	dchimean_dpsi ()
Real4 &	dchisd_dphi ()
Real4 &	dchisd_dpsi ()
Real3 &	dchidevpen_dbb ()
Real4 &	dchidevpen_dchi ()
Real3 &	dE_dbb ()
Real3 &	dE_dbb_dev ()
Real3 &	dE_dbb_rot ()
Real3 &	dE_dbb_semi ()
Real4 &	dE_dchi ()
Real4 &	dE_dchi_dev ()
Real4 &	dE_dchi_semi ()
Real4 &	dE_dphi_dev ()
Real4 &	dE_dpsi_dev ()
Real &	fa_dun_tot ()
Real &	fa_dun_rot ()
Real &	fa_dun_semi ()
Real &	fa_dun_dev ()
Real	entropy () const
Real3	dentropy_dbb () const
Real &	entropy ()
Real3 &	dentropy_dbb ()
Real4 const &	dchimean_domg () const
Real4 const &	dchisd_domg () const
Real4 &	dchimean_domg ()
Real4 &	dchisd_domg ()

Static Public Attributes
static Size const	AA_OMG_INDEX = 3
	DOUG DOUG DOUG might be problems here might need PeptoidRotamerLibraryScratchSpace. More...
static Size const	AA_PHI_INDEX = 1
static Size const	AA_PSI_INDEX = 2

Private Attributes
Real	rotprob_
Real	negln_rotprob_
Size4	rotwell_
Real4	chimean_
Real4	chisd_
Real4	chidev_
Real4	chidevpen_
Real3	drotprob_dbb_
Real3	dneglnrotprob_dbb_
Real4	dchimean_dphi_
Real4	dchimean_dpsi_
Real4	dchisd_dphi_
Real4	dchisd_dpsi_
Real3	dchidevpen_dbb_
Real4	dchidevpen_dchi_
Real3	dE_dbb_
Real3	dE_dbb_dev_
Real3	dE_dbb_rot_
Real3	dE_dbb_semi_
Real4	dE_dchi_
Real4	dE_dchi_dev_
Real4	dE_dchi_semi_
Real4	dE_dphi_dev_
Real4	dE_dpsi_dev_
Real	fa_dun_tot_
Real	fa_dun_rot_
Real	fa_dun_semi_
Real	fa_dun_dev_
Real	entropy_
Real3	dentropy_dbb_
Real4	dchimean_domg_
Real4	dchisd_domg_

Constructor & Destructor Documentation

core::pack::dunbrack::RotamerLibraryScratchSpace::RotamerLibraryScratchSpace

(

)

All the fixedsizearrays are allocated and initialized to 0

core::pack::dunbrack::RotamerLibraryScratchSpace::~RotamerLibraryScratchSpace ( )

virtual

Member Function Documentation

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::chidev ( ) const

inline

References chidev_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::chidev ( )

inline

References chidev_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::chidevpen ( ) const

inline

References chidevpen_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::chidevpen ( )

inline

References chidevpen_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::chimean ( ) const

inline

References chimean_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::chimean ( )

inline

References chimean_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::chisd ( ) const

inline

References chisd_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::chisd ( )

inline

References chisd_.

Real3 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchidevpen_dbb ( ) const

inline

References dchidevpen_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::dchidevpen_dbb ( )

inline

References dchidevpen_dbb_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchidevpen_dchi ( ) const

inline

References dchidevpen_dchi_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dchidevpen_dchi ( )

inline

References dchidevpen_dchi_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_domg ( ) const

inline

References dchimean_domg_.

Referenced by core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_domg ( )

inline

References dchimean_domg_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_dphi ( ) const

inline

References dchimean_dphi_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_dphi ( )

inline

References dchimean_dphi_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_dpsi ( ) const

inline

References dchimean_dpsi_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_dpsi ( )

inline

References dchimean_dpsi_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_domg ( ) const

inline

References dchisd_domg_.

Referenced by core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_domg ( )

inline

References dchisd_domg_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_dphi ( ) const

inline

References dchisd_dphi_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_dphi ( )

inline

References dchisd_dphi_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_dpsi ( ) const

inline

References dchisd_dpsi_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_dpsi ( )

inline

References dchisd_dpsi_.

Real3 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb ( ) const

inline

References dE_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::eval_rotameric_energy_bb_dof_deriv(), core::pack::dunbrack::SingleLigandRotamerLibrary::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamerLibrary::rotamer_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb ( )

inline

References dE_dbb_.

Real3 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_dev ( ) const

inline

References dE_dbb_dev_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_dev ( )

inline

References dE_dbb_dev_.

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_rot ( )

inline

References dE_dbb_rot_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real3 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_semi ( ) const

inline

References dE_dbb_semi_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep().

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_semi ( )

inline

References dE_dbb_semi_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi ( ) const

inline

References dE_dchi_.

Referenced by core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::eval_rotameric_energy_deriv(), core::pack::dunbrack::SingleLigandRotamerLibrary::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamerLibrary::rotamer_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi ( )

inline

References dE_dchi_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi_dev ( ) const

inline

References dE_dchi_dev_.

Referenced by core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi_dev ( )

inline

References dE_dchi_dev_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi_semi ( ) const

inline

References dE_dchi_semi_.

Referenced by core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi_semi ( )

inline

References dE_dchi_semi_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dphi_dev ( ) const

inline

References dE_dphi_dev_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dphi_dev ( )

inline

References dE_dphi_dev_.

Real4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dpsi_dev ( ) const

inline

References dE_dpsi_dev_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv().

Real4& core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dpsi_dev ( )

inline

References dE_dpsi_dev_.

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dentropy_dbb ( ) const

inline

References dentropy_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep().

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::dentropy_dbb ( )

inline

References dentropy_dbb_.

Real3 const& core::pack::dunbrack::RotamerLibraryScratchSpace::dneglnrotprob_dbb ( ) const

inline

References dneglnrotprob_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv().

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::dneglnrotprob_dbb ( )

inline

References dneglnrotprob_dbb_.

Real3 const& core::pack::dunbrack::RotamerLibraryScratchSpace::drotprob_dbb ( ) const

inline

References drotprob_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real3& core::pack::dunbrack::RotamerLibraryScratchSpace::drotprob_dbb ( )

inline

References drotprob_dbb_.

Real core::pack::dunbrack::RotamerLibraryScratchSpace::entropy ( ) const

inline

References entropy_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep().

Real& core::pack::dunbrack::RotamerLibraryScratchSpace::entropy ( )

inline

References entropy_.

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_dev ( ) const

inline

References fa_dun_dev_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), and core::pack::dunbrack::DunbrackEnergy::residue_energy().

Real& core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_dev ( )

inline

References fa_dun_dev_.

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_rot ( ) const

inline

References fa_dun_rot_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::DunbrackEnergy::residue_energy(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep().

Real& core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_rot ( )

inline

References fa_dun_rot_.

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_semi ( ) const

inline

References fa_dun_semi_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::DunbrackEnergy::residue_energy(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real& core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_semi ( )

inline

References fa_dun_semi_.

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_tot ( ) const

inline

References fa_dun_tot_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real& core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_tot ( )

inline

References fa_dun_tot_.

Real core::pack::dunbrack::RotamerLibraryScratchSpace::negln_rotprob ( ) const

inline

References negln_rotprob_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers().

Real& core::pack::dunbrack::RotamerLibraryScratchSpace::negln_rotprob ( )

inline

References negln_rotprob_.

Real core::pack::dunbrack::RotamerLibraryScratchSpace::rotprob ( ) const

inline

References rotprob_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbind().

Real& core::pack::dunbrack::RotamerLibraryScratchSpace::rotprob ( )

inline

References rotprob_.

Size4 const& core::pack::dunbrack::RotamerLibraryScratchSpace::rotwell ( ) const

inline

References rotwell_.

Referenced by core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::bbdep_nrchi_score(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::bbind_nrchi_score(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::best_rotamer_energy(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv().

Size4& core::pack::dunbrack::RotamerLibraryScratchSpace::rotwell ( )

inline

References rotwell_.

Member Data Documentation

Size const core::pack::dunbrack::RotamerLibraryScratchSpace::AA_OMG_INDEX = 3

static

DOUG DOUG DOUG might be problems here might need PeptoidRotamerLibraryScratchSpace.

Referenced by core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers().

Size const core::pack::dunbrack::RotamerLibraryScratchSpace::AA_PHI_INDEX = 1

static

Referenced by core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep().

Size const core::pack::dunbrack::RotamerLibraryScratchSpace::AA_PSI_INDEX = 2

static

Referenced by core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::correct_termini_derivatives(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::eval_rotameric_energy_deriv(), core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::rotamer_energy_deriv_bbdep().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::chidev_

private

Referenced by chidev().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::chidevpen_

private

Referenced by chidevpen().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::chimean_

private

Referenced by chimean().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::chisd_

private

Referenced by chisd().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dchidevpen_dbb_

private

Referenced by dchidevpen_dbb().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dchidevpen_dchi_

private

Referenced by dchidevpen_dchi().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_domg_

private

Referenced by dchimean_domg().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_dphi_

private

Referenced by dchimean_dphi().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dchimean_dpsi_

private

Referenced by dchimean_dpsi().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_domg_

private

Referenced by dchisd_domg().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_dphi_

private

Referenced by dchisd_dphi().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dchisd_dpsi_

private

Referenced by dchisd_dpsi().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_

private

Referenced by dE_dbb().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_dev_

private

Referenced by dE_dbb_dev().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_rot_

private

Referenced by dE_dbb_rot().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dbb_semi_

private

Referenced by dE_dbb_semi().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi_

private

Referenced by dE_dchi().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi_dev_

private

Referenced by dE_dchi_dev().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dchi_semi_

private

Referenced by dE_dchi_semi().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dphi_dev_

private

Referenced by dE_dphi_dev().

Real4 core::pack::dunbrack::RotamerLibraryScratchSpace::dE_dpsi_dev_

private

Referenced by dE_dpsi_dev().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dentropy_dbb_

private

Referenced by dentropy_dbb().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::dneglnrotprob_dbb_

private

Referenced by dneglnrotprob_dbb().

Real3 core::pack::dunbrack::RotamerLibraryScratchSpace::drotprob_dbb_

private

Referenced by drotprob_dbb().

Real core::pack::dunbrack::RotamerLibraryScratchSpace::entropy_

private

Referenced by entropy().

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_dev_

private

Referenced by fa_dun_dev().

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_rot_

private

Referenced by fa_dun_rot().

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_semi_

private

Referenced by fa_dun_semi().

Real core::pack::dunbrack::RotamerLibraryScratchSpace::fa_dun_tot_

private

Referenced by fa_dun_tot().

Real core::pack::dunbrack::RotamerLibraryScratchSpace::negln_rotprob_

private

Referenced by negln_rotprob().

Real core::pack::dunbrack::RotamerLibraryScratchSpace::rotprob_

private

Referenced by rotprob().

Size4 core::pack::dunbrack::RotamerLibraryScratchSpace::rotwell_

private

Referenced by rotwell().

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

• src/core/pack/dunbrack/RotamerLibraryScratchSpace.hh
• src/core/pack/dunbrack/RotamerLibraryScratchSpace.cc