core::scoring::FACTSRsdTypeInfo Class Reference

#include <FACTSResidue.hh>

Public Member Functions
void	create_info (chemical::ResidueType const &rsd)
Size	natoms () const
Real	q (Size const atm) const
Real	a0 (Size const atm) const
Real	a1 (Size const atm) const
Real	a2 (Size const atm) const
Real	a3 (Size const atm) const
Real	b1 (Size const atm) const
Real	b2 (Size const atm) const
Real	c0 (Size const atm) const
Real	c1 (Size const atm) const
Real	c2 (Size const atm) const
Real	c3 (Size const atm) const
Real	d1 (Size const atm) const
Real	d2 (Size const atm) const
Real	alpha (Size const atm) const
Real	COradius2 (Size const atm) const
Real	volume (Size const atm) const
bool	not_using (Size const atm) const
bool	charged (Size const atm) const
bool	is_chargedH (Size const atm1) const
bool	is_freedof (Size const atm1) const
Real	intra_solv_scale (Size const atm1, Size const atm2) const
Real	intra_elec_scale (Size const atm1, Size const atm2) const

Private Member Functions
void	initialize_parameters (chemical::ResidueType const &rsd)
void	initialize_intrascale (chemical::ResidueType const &rsd)

Private Attributes
Size	natoms_
utility::vector1< bool >	not_using_
utility::vector1< Real >	q_
utility::vector1< Real >	COradius2_
utility::vector1< Real >	volume_
utility::vector1< Real >	alpha_
utility::vector1< Real >	b1_
utility::vector1< Real >	b2_
utility::vector1< Real >	a0_
utility::vector1< Real >	a1_
utility::vector1< Real >	a2_
utility::vector1< Real >	a3_
utility::vector1< Real >	d1_
utility::vector1< Real >	d2_
utility::vector1< Real >	c0_
utility::vector1< Real >	c1_
utility::vector1< Real >	c2_
utility::vector1< Real >	c3_
utility::vector1 < utility::vector1< Real > >	intra_solv_scale_
utility::vector1 < utility::vector1< Real > >	intra_elec_scale_
utility::vector1< bool >	is_chargedH_
utility::vector1< bool >	charged_
utility::vector1< bool >	is_freedof_

Member Function Documentation

Real core::scoring::FACTSRsdTypeInfo::a0 ( Size const  atm ) const

inline

References a0_.

Real core::scoring::FACTSRsdTypeInfo::a1 ( Size const  atm ) const

inline

References a1_.

Real core::scoring::FACTSRsdTypeInfo::a2 ( Size const  atm ) const

inline

References a2_.

Real core::scoring::FACTSRsdTypeInfo::a3 ( Size const  atm ) const

inline

References a3_.

Real core::scoring::FACTSRsdTypeInfo::alpha ( Size const  atm ) const

inline

References alpha_.

Real core::scoring::FACTSRsdTypeInfo::b1 ( Size const  atm ) const

inline

References b1_.

Real core::scoring::FACTSRsdTypeInfo::b2 ( Size const  atm ) const

inline

References b2_.

Real core::scoring::FACTSRsdTypeInfo::c0 ( Size const  atm ) const

inline

References c0_.

Real core::scoring::FACTSRsdTypeInfo::c1 ( Size const  atm ) const

inline

References c1_.

Real core::scoring::FACTSRsdTypeInfo::c2 ( Size const  atm ) const

inline

References c2_.

Real core::scoring::FACTSRsdTypeInfo::c3 ( Size const  atm ) const

inline

References c3_.

bool core::scoring::FACTSRsdTypeInfo::charged ( Size const  atm ) const

inline

References charged_.

Real core::scoring::FACTSRsdTypeInfo::COradius2 ( Size const  atm ) const

inline

References COradius2_.

void core::scoring::FACTSRsdTypeInfo::create_info

(

chemical::ResidueType const &

rsd

)

References core::pose::full_model_info::initialize_parameters().

Real core::scoring::FACTSRsdTypeInfo::d1 ( Size const  atm ) const

inline

References d1_.

Real core::scoring::FACTSRsdTypeInfo::d2 ( Size const  atm ) const

inline

References d2_.

void core::scoring::FACTSRsdTypeInfo::initialize_intrascale ( chemical::ResidueType const &  rsd )

private

References core::chemical::ResidueType::aa(), core::chemical::aa_arg, core::chemical::aa_asn, core::chemical::aa_gln, core::chemical::aa_his, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::aa_trp, core::chemical::aa_tyr, core::chemical::ResidueType::atom_index(), core::chemical::ResidueType::atom_is_backbone(), core::chemical::ResidueType::atom_name(), core::chemical::ResidueType::atom_type(), core::chemical::AtomType::atom_type_name(), basic::options::OptionKeys::score::facts_intbb_elec_scale, basic::options::OptionKeys::score::facts_intbb_solv_scale, basic::options::OptionKeys::score::facts_intbs_elec_scale, basic::options::OptionKeys::score::facts_intbs_solv_scale, basic::options::OptionKeys::score::facts_intrascale_by_level, basic::options::OptionKeys::score::facts_intsc_elec_scale, basic::options::OptionKeys::score::facts_intsc_solv_scale, basic::options::OptionKeys::score::facts_plane_aa, basic::options::OptionKeys::score::facts_plane_to_self, core::chemical::ResidueType::has(), core::chemical::ResidueType::is_protein(), core::chemical::ResidueType::natoms(), basic::options::option, core::chemical::ResidueType::path_distance(), and user.

void core::scoring::FACTSRsdTypeInfo::initialize_parameters ( chemical::ResidueType const &  rsd )

private

References core::chemical::ResidueType::aa(), core::chemical::aa_arg, core::chemical::aa_his, core::chemical::aa_lys, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::ResidueType::atom_name(), core::chemical::ResidueType::atom_type(), core::chemical::AtomType::atom_type_name(), core::chemical::ResidueType::atom_type_set(), core::chemical::ResidueType::clone(), in::path::database, core::chemical::AtomType::extra_parameter(), core::chemical::AtomTypeSet::extra_parameter_index(), score::facts_asp_patch, score::facts_binding_affinity, score::facts_charge_dir, score::facts_eff_charge_dir, score::facts_eq_type, utility::file::file_exists(), filename(), core::chemical::ResidueType::is_lower_terminus(), core::chemical::ResidueType::is_upper_terminus(), Math_PI, core::chemical::ResidueType::name(), core::chemical::ResidueType::natoms(), option, core::chemical::read_topology_file(), TR, and type.

Real core::scoring::FACTSRsdTypeInfo::intra_elec_scale ( Size const  atm1, Size const  atm2  ) const

inline

References intra_elec_scale_.

Real core::scoring::FACTSRsdTypeInfo::intra_solv_scale ( Size const  atm1, Size const  atm2  ) const

inline

References intra_solv_scale_.

bool core::scoring::FACTSRsdTypeInfo::is_chargedH ( Size const  atm1 ) const

inline

References is_chargedH_.

bool core::scoring::FACTSRsdTypeInfo::is_freedof ( Size const  atm1 ) const

inline

References is_freedof_.

Size core::scoring::FACTSRsdTypeInfo::natoms ( ) const

inline

References natoms_.

bool core::scoring::FACTSRsdTypeInfo::not_using ( Size const  atm ) const

inline

References not_using_.

Real core::scoring::FACTSRsdTypeInfo::q ( Size const  atm ) const

inline

References q_.

Real core::scoring::FACTSRsdTypeInfo::volume ( Size const  atm ) const

inline

References volume_.

Member Data Documentation

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::a0_

private

Referenced by a0().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::a1_

private

Referenced by a1().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::a2_

private

Referenced by a2().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::a3_

private

Referenced by a3().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::alpha_

private

Referenced by alpha().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::b1_

private

Referenced by b1().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::b2_

private

Referenced by b2().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::c0_

private

Referenced by c0().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::c1_

private

Referenced by c1().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::c2_

private

Referenced by c2().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::c3_

private

Referenced by c3().

utility::vector1< bool > core::scoring::FACTSRsdTypeInfo::charged_

private

Referenced by charged().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::COradius2_

private

Referenced by COradius2().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::d1_

private

Referenced by d1().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::d2_

private

Referenced by d2().

utility::vector1< utility::vector1<Real> > core::scoring::FACTSRsdTypeInfo::intra_elec_scale_

private

Referenced by intra_elec_scale().

utility::vector1< utility::vector1<Real> > core::scoring::FACTSRsdTypeInfo::intra_solv_scale_

private

Referenced by intra_solv_scale().

utility::vector1< bool > core::scoring::FACTSRsdTypeInfo::is_chargedH_

private

Referenced by is_chargedH().

utility::vector1< bool > core::scoring::FACTSRsdTypeInfo::is_freedof_

private

Referenced by is_freedof().

Size core::scoring::FACTSRsdTypeInfo::natoms_

private

Referenced by natoms().

utility::vector1<bool> core::scoring::FACTSRsdTypeInfo::not_using_

private

Referenced by not_using().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::q_

private

Referenced by q().

utility::vector1<Real> core::scoring::FACTSRsdTypeInfo::volume_

private

Referenced by volume().

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

• src/core/scoring/facts/FACTSResidue.hh
• src/core/scoring/facts/FACTSResidue.cc