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Rosetta
2016.11
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Namespaces | |
hbtrie | |
Classes | |
class | FadeInterval |
Classic FadeInterval. More... | |
class | HBEvalTuple |
class | HBond |
class | HBondDatabase |
struct | HBondDerivs |
class | HBondEnergy |
class | HBondEnergyCreator |
class | HBondOptions |
class | HBondResidueMinData |
A class to hold data for the HBondEnergy class used in score and derivative evaluation. More... | |
class | HBondResPairMinData |
class | HBondSet |
A class that holds Hbond objects and helps setup Hbonds for scoring. More... | |
class | HBondTypeManager |
class | Polynomial_1d |
struct | SSWeightParameters |
Typedefs | |
typedef utility::pointer::shared_ptr < FadeInterval > | FadeIntervalOP |
typedef utility::pointer::shared_ptr < FadeInterval const > | FadeIntervalCOP |
typedef utility::pointer::shared_ptr < HBondDatabase > | HBondDatabaseOP |
typedef utility::pointer::shared_ptr < HBondDatabase const > | HBondDatabaseCOP |
typedef utility::pointer::shared_ptr < HBondResidueMinData > | HBondResidueMinDataOP |
typedef utility::pointer::shared_ptr < HBondResidueMinData const > | HBondResidueMinDataCOP |
typedef utility::pointer::shared_ptr < HBondResPairMinData > | HBondResPairMinDataOP |
typedef utility::pointer::shared_ptr < HBondResPairMinData const > | HBondResPairMinDataCOP |
typedef utility::pointer::shared_ptr < HBondEnergy > | HBondEnergyOP |
typedef utility::pointer::shared_ptr < HBondEnergy const > | HBondEnergyCOP |
typedef utility::pointer::shared_ptr < HBondEnergy const > | HBondEnergyCAP |
typedef utility::pointer::shared_ptr < HBondOptions > | HBondOptionsOP |
typedef utility::pointer::shared_ptr < HBondOptions const > | HBondOptionsCOP |
typedef utility::pointer::shared_ptr < HBond > | HBondOP |
typedef utility::pointer::shared_ptr < HBond const > | HBondCOP |
typedef utility::pointer::shared_ptr < HBondSet > | HBondSetOP |
typedef utility::pointer::shared_ptr < HBondSet const > | HBondSetCOP |
typedef utility::pointer::owning_ptr < HBondTypeManager > | HBondTypeManagerOP |
typedef utility::pointer::owning_ptr < HBondTypeManager const > | HBondTypeManagerCOP |
typedef utility::pointer::shared_ptr < Polynomial_1d > | Polynomial_1dOP |
typedef utility::pointer::shared_ptr < Polynomial_1d const > | Polynomial_1dCOP |
Functions | |
bool | operator== (FadeInterval const &a, FadeInterval const &b) |
bool | operator!= (FadeInterval const &a, FadeInterval const &b) |
ostream & | operator<< (ostream &out, FadeInterval const &fade_interval) |
bool | operator== (HBEvalTuple const &a, HBEvalTuple const &b) |
std::ostream & | operator<< (std::ostream &out, HBEvalTuple const &hbt) |
static Tracer | tr ("core.scoring.hbonds.HBondDatabase") |
static THREAD_LOCAL basic::Tracer | tr ("core.scoring.hbonds.HbondEnergy") |
void | create_rotamer_descriptor (conformation::Residue const &res, hbonds::HBondOptions const &options, hbonds::HBondSet const &hbond_set, trie::RotamerDescriptor< hbtrie::HBAtom, hbtrie::HBCPData > &rotamer_descriptor) |
bool | operator== (HBondOptions const &a, HBondOptions const &b) |
bool | operator!= (HBondOptions const &a, HBondOptions const &b) |
std::ostream & | operator<< (std::ostream &out, const HBondOptions &options) |
static THREAD_LOCAL basic::Tracer | tr ("core.scoring.hbonds.hbonds") |
void | fill_hbond_set (pose::Pose const &pose, bool const calculate_derivative, HBondSet &hbond_set, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc) |
void | fill_hbond_set (pose::Pose const &pose, bool const calculate_derivative, HBondSet &hbond_set, SSWeightParameters const &sswt, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc) |
bool | calculate_intra_res_hbonds (conformation::Residue const &rsd, HBondOptions const &options) |
void | fill_intra_res_hbond_set (pose::Pose const &pose, bool const calculate_derivative, HBondSet &hbond_set, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc) |
core::Real | get_ssdep_weight (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, SSWeightParameters const &ssdep) |
void | fill_hbond_set_by_AHdist_threshold (pose::Pose const &pose, Real const AHdist_threshold, HBondSet &hbond_set) |
Fill HBondSet using the distance between the acceptor and hydrogen atoms as the definitional cutoff. Do not exclude any contacts and do not evaluate derivatives. More... | |
void | identify_hbonds_1way (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondSet &hbond_set, Real ssdep_weight_factor) |
void | identify_hbonds_1way (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondOptions const &options, EnergyMap &emap, Real ssdep_weight_factor) |
void | identify_hbonds_1way (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondOptions const &options, EnergyMap &emap, boost::unordered_map< core::Size, core::Size > &num_hbonds, Real ssdep_weight_factor) |
void | identify_hbonds_1way_AHdist (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, Real const AHdist_threshold, HBondSet &hbond_set) |
void | identify_intra_res_hbonds (HBondDatabase const &database, conformation::Residue const &rsd, Size const rsd_nb, bool const evaluate_derivative, HBondSet &hbond_set, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc) |
void | identify_intra_res_hbonds (HBondDatabase const &database, conformation::Residue const &rsd, Size const rsd_nb, HBondOptions const &options, EnergyMap &emap) |
void | get_hbond_energies (HBondSet const &hbond_set, EnergyMap &emap) |
Real | hb_eval_type_weight (HBEvalType const &hbe_type, EnergyMap const &weights, bool const intra_res, bool const put_intra_into_total) |
core::Real | burial_weight (int const nb) |
core::Real | hb_env_dep_burial_lin (int const nb1, int const nb2) |
void | burial3class_weight_initializer (FArray2D_double &burial) |
int | get_burial_3 (int const neighbors, int const threshold_1, int const threshold_3) |
core::Real | hb_env_dep_burial_tk (int const nb1, int const nb2) |
core::Real | hb_env_dep_burial_fd (int const nb1, int const nb2, core::Real low_scale, core::Real low_nb, core::Real high_nb) |
Real | get_environment_dependent_weight (HBEvalTuple const &hbe_type, int const don_nb, int const acc_nb, HBondOptions const &options) |
bool | nonzero_hbond_weight (ScoreFunction const &scorefxn) |
void | identify_hbonds_1way_membrane (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_don_bb, bool const exclude_don_bsc, bool const exclude_acc_scb, bool const exclude_acc_sc, HBondSet &hbond_set, pose::Pose const &pose) |
Identify Membrane Hydrogen Bonds (Env) More... | |
void | identify_hbonds_1way_membrane (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondOptions const &options, EnergyMap &emap, pose::Pose const &pose) |
Real | get_membrane_depth_dependent_weight (pose::Pose const &pose, int const don_nb, int const acc_nb, Vector const &Hxyz, Vector const &Axyz) |
Real | get_membrane_depth_dependent_weight (Vector const &normal, Vector const ¢er, Real const &thickness, Real const &steepness, int const don_nb, int const acc_nb, Vector const &Hxyz, Vector const &Axyz) |
static THREAD_LOCAL basic::Tracer | tr ("core.scoring.hbonds.hbonds_geom") |
Real | DUMMY_DERIV (0.0) |
bool | DUMMY_BOOL (false) |
HBGeoDimType | DUMMY_HBGEODIMTYPE (hbgd_NONE) |
void | fade_energy (Real &energy, Real &dE_dr, Real &dE_dxD, Real &dE_dxH, Real &dE_dBAH, Real &dE_dchi) |
Fade the energy smoothly to zero over the energy range [-0.1, 0.1] Because of the additive functional form, in order to make derivative continuous at the boundary of definition, we fade the energy function smoothly to zero. More... | |
void | bah_chi_compute_energy_sp2 (Real const d, Real const m, Real const l, Real const xH, Real const chi, Real const acc_don_scale, Real &energy, Real &dE_dBAH, Real &dE_dchi) |
Evaluate the Base-Acceptor-Hydrogen angle and Base-Acceptor torsion portion of the hydrogen bond energy and derivatives. More... | |
void | bah_chi_compute_energy_sp3 (Real const xH, Real const chi, Real const acc_don_scale, Real &energy, Real &dE_dBAH, Real &dE_dchi) |
HBDonChemType | get_hb_don_chem_type (int const datm, conformation::Residue const &don_rsd) |
HBAccChemType | get_hb_acc_chem_type (int const aatm, conformation::Residue const &acc_rsd) |
HBSeqSep | get_seq_sep (HBDonChemType const &don_chem_type, HBAccChemType const &acc_chem_type, int const &sep) |
hbonds::HBEvalTuple | hbond_evaluation_type (hbtrie::HBAtom const &datm, int const &don_rsd, hbtrie::HBAtom const &aatm, int const &acc_rsd) |
hbonds::HBEvalTuple | hbond_evaluation_type (int const datm, conformation::Residue const &don_rsd, int const aatm, conformation::Residue const &acc_rsd) |
void | hbond_compute_energy (HBondDatabase const &database, HBondOptions const &hbondoptions, HBEvalTuple hbt, Real const AHdis, Real const xD, Real const xH, Real const chi, Real &energy, bool &apply_chi_torsion_penalty, HBGeoDimType &AHD_geometric_dimension, Real &dE_dr, Real &dE_dxD, Real &dE_dxH, Real &dE_dBAH, Real &dE_dchi) |
void | hb_energy_deriv_u (HBondDatabase const &database, HBondOptions const &hbondoptions, hbonds::HBEvalTuple const hbt, Vector const &Hxyz, Vector const &Dxyz, Vector const &HDunit, Vector const &Axyz, Vector const &Bxyz, Vector const &BAunit, Vector const &B2xyz, Real &energy, bool const evaluate_deriv, HBondDerivs &deriv) |
car Evaluate the energy and derivative components for a hydrogen bond More... | |
void | hb_energy_deriv_u2 (HBondDatabase const &database, HBondOptions const &hbondoptions, HBEvalTuple const hbt,HBDerivType const deriv_type, Vector const &Hxyz,Vector const &Dxyz,Vector const &HDunit,Vector const &Axyz,Vector const &Bxyz,Vector const &BAunit,Vector const &B2xyz,Real &energy, HBondDerivs &deriv=DUMMY_DERIVS) |
Evaluate the hydrogen bond energy and derivatives after having first calculated the HD and BA *u*nit vectors; deriv type must have been chosen (why does this exist?) More... | |
void | hb_energy_deriv (HBondDatabase const &database, HBondOptions const &hbondoptions, HBEvalTuple const hbt, Vector const &Dxyz, Vector const &Hxyz, Vector const &Axyz, Vector const &Bxyz, Vector const &B2xyz, Real &energy, bool const evaluate_deriv, HBondDerivs &deriv) |
void | hb_energy_deriv (HBondDatabase const &database, HBondOptions const &hbondoptions, HBEvalTuple const hbt, Vector const &Dxyz, Vector const &Hxyz, Vector const &Axyz, Vector const &Bxyz, Vector const &B2xyz, Real &energy, HBDerivType const deriv_type, HBondDerivs &deriv) |
Vector | create_acc_orientation_vector (HBondOptions const &hbondoptions, conformation::Residue const &residue, int atom_id) |
void | make_hbBasetoAcc_unitvector (HBondOptions const &hbondoptions, chemical::Hybridization const &acc_hybrid, Vector const &Axyz, Vector const &Bxyz, Vector const &B2xyz, Vector &PBxyz, Vector &BAunit) |
void | assign_abase_derivs (HBondOptions const &hbondoptions, conformation::Residue const &acc_rsd, Size acc_atom, chemical::Hybridization const &acc_hybrid, DerivVectorPair const &abase_deriv, Real weighted_energy, utility::vector1< DerivVectorPair > &acc_atom_derivs) |
void | assign_abase_derivs (HBondOptions const &hbondoptions, conformation::Residue const &acc_rsd, Size acc_atom, HBEvalTuple const hbt, DerivVectorPair const &abase_deriv, Real weighted_energy, utility::vector1< DerivVectorPair > &acc_atom_derivs) |
Vector | create_don_orientation_vector (conformation::Residue const &residue, int atom_id) |
create a unit vector pointing from the hydrogen toward the donor The atom_id is the atom id of the hydrogen atom More... | |
static THREAD_LOCAL basic::Tracer | t ("core.scoring.hbonds.HBondSet") |
std::ostream & | operator<< (std::ostream &out, const HBond &hbond) |
bool | operator== (HBond const &a, HBond const &b) |
std::ostream & | operator<< (std::ostream &out, const HBondSet &hbond_set) |
bool | operator== (HBondSet const &a, HBondSet const &b) |
ostream & | operator<< (ostream &out, const Polynomial_1d &poly) |
static THREAD_LOCAL basic::Tracer | TR ("core.scoring.hbonds.types") |
Size | hb_eval_type (HBDonChemType don_chem_type, HBAccChemType acc_chem_type, HBSeqSep seq_sep_type) |
HBEvalType | string_to_hb_eval_type (std::string const &hbe_str) |
converts a string into an HBEvalType More... | |
void | HBEval_lookup_initializer (ObjexxFCL::FArray3D< HBEvalType > &hbe) |
void | initialize_HBEval_lookup () |
makes it explicit that the HBEval lookup table is initialized somewhere More... | |
chemical::Hybridization | get_hbe_acc_hybrid (HBEvalType const &hbe) |
bool | hbe_is_BB_type (HBEvalType hbe) |
bool | hbe_is_SC_type (HBEvalType hbe) |
HBondWeightType | get_hbond_weight_type (HBEvalType const &hbe_type) |
Variables | |
Size const | HB_EVAL_TYPE_COUNT = { (hbdon_MAX-1)*(hbacc_MAX-1)*(seq_sep_MAX-1)} |
static core::Real const | MAX_R = { 3.0 } |
static core::Real const | MIN_R = { 0.0 } |
static core::Real const | MIN_xH = { -1.0 } |
static core::Real const | MIN_xD = { 0.0 } |
static core::Real const | MAX_xH = { 1.0 } |
static core::Real const | MAX_xD = { 1.0 } |
static core::Real const | MIN_R2 = { MIN_R * MIN_R } |
static core::Real const | MAX_R2 = { MAX_R * MAX_R } |
static core::Real const | MAX_HB_ENERGY = { 0.0 } |
HBEvalTuple | DUMMY_HBE |
HBondDerivs | DUMMY_DERIVS |
HBondDerivs const | ZERO_DERIV2D = { DerivVectorPair(), DerivVectorPair(), DerivVectorPair(), DerivVectorPair(), DerivVectorPair() } |
Real | DUMMY_DERIV |
bool | DUMMY_BOOL |
HBGeoDimType | DUMMY_HBGEODIMTYPE |
utility::pointer::shared_ptr < ObjexxFCL::FArray3D < HBEvalType > const > | HBEval_lookup |
typedef utility::pointer::shared_ptr< FadeInterval const > core::scoring::hbonds::FadeIntervalCOP |
typedef utility::pointer::shared_ptr< FadeInterval > core::scoring::hbonds::FadeIntervalOP |
typedef utility::pointer::shared_ptr< HBond const > core::scoring::hbonds::HBondCOP |
typedef utility::pointer::shared_ptr< HBondDatabase const > core::scoring::hbonds::HBondDatabaseCOP |
typedef utility::pointer::shared_ptr< HBondDatabase > core::scoring::hbonds::HBondDatabaseOP |
typedef utility::pointer::shared_ptr< HBondEnergy const > core::scoring::hbonds::HBondEnergyCAP |
typedef utility::pointer::shared_ptr< HBondEnergy const > core::scoring::hbonds::HBondEnergyCOP |
typedef utility::pointer::shared_ptr< HBondEnergy > core::scoring::hbonds::HBondEnergyOP |
typedef utility::pointer::shared_ptr< HBond > core::scoring::hbonds::HBondOP |
typedef utility::pointer::shared_ptr< HBondOptions const > core::scoring::hbonds::HBondOptionsCOP |
typedef utility::pointer::shared_ptr< HBondOptions > core::scoring::hbonds::HBondOptionsOP |
typedef utility::pointer::shared_ptr< HBondResidueMinData const > core::scoring::hbonds::HBondResidueMinDataCOP |
typedef utility::pointer::shared_ptr< HBondResidueMinData > core::scoring::hbonds::HBondResidueMinDataOP |
typedef utility::pointer::shared_ptr< HBondResPairMinData const > core::scoring::hbonds::HBondResPairMinDataCOP |
typedef utility::pointer::shared_ptr< HBondResPairMinData > core::scoring::hbonds::HBondResPairMinDataOP |
typedef utility::pointer::shared_ptr< HBondSet const > core::scoring::hbonds::HBondSetCOP |
typedef utility::pointer::shared_ptr< HBondSet > core::scoring::hbonds::HBondSetOP |
typedef utility::pointer::owning_ptr< HBondTypeManager const > core::scoring::hbonds::HBondTypeManagerCOP |
typedef utility::pointer::owning_ptr< HBondTypeManager > core::scoring::hbonds::HBondTypeManagerOP |
typedef utility::pointer::shared_ptr< Polynomial_1d const > core::scoring::hbonds::Polynomial_1dCOP |
typedef utility::pointer::shared_ptr< Polynomial_1d > core::scoring::hbonds::Polynomial_1dOP |
void core::scoring::hbonds::assign_abase_derivs | ( | HBondOptions const & | hbondoptions, |
conformation::Residue const & | acc_rsd, | ||
Size | acc_atom, | ||
chemical::Hybridization const & | acc_hybrid, | ||
DerivVectorPair const & | abase_deriv, | ||
Real | weighted_energy, | ||
utility::vector1< DerivVectorPair > & | acc_atom_derivs | ||
) |
Divide up the f1/f2 contributions calculated for the PBxyz coordinate among the atom(s) that define the location of the PBxyz coordinate. In the base of ring-hybridized acceptors, half of the derivative goes to the abase, and half of hte derivative goes to the abase2. This code mirrors the logic in the make_hbBasetoAcc_unitvector code above.
References core::conformation::Residue::abase2(), core::conformation::Residue::atom_base(), core::scoring::DerivVectorPair::f1(), core::scoring::DerivVectorPair::f2(), core::scoring::hbonds::HBondOptions::measure_sp3acc_BAH_from_hvy(), core::chemical::RING_HYBRID, core::chemical::SP2_HYBRID, core::chemical::SP3_HYBRID, and tr().
Referenced by core::scoring::magnesium::MgEnergy::eval_mg_interaction(), core::scoring::geometric_solvation::fill_atom_derivs_for_acceptor(), and core::scoring::hbonds::HBondEnergy::hbond_derivs_1way().
void core::scoring::hbonds::assign_abase_derivs | ( | HBondOptions const & | hbondoptions, |
conformation::Residue const & | acc_rsd, | ||
Size | acc_atom, | ||
HBEvalTuple const | hbt, | ||
DerivVectorPair const & | abase_deriv, | ||
Real | weighted_energy, | ||
utility::vector1< DerivVectorPair > & | acc_atom_derivs | ||
) |
Divide up the f1/f2 contributions calculated for the PBxyz coordinate among the atom(s) that define the location of the PBxyz coordinate. In the base of ring-hybridized acceptors, half of the derivative goes to the abase, and half of hte derivative goes to the abase2. This code mirrors the logic in the make_hbBasetoAcc_unitvector code above.
References core::scoring::hbonds::HBEvalTuple::eval_type(), and get_hbe_acc_hybrid().
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inline |
Evaluate the Base-Acceptor-Hydrogen angle and Base-Acceptor torsion portion of the hydrogen bond energy and derivatives.
Formula #11
F (chi=0 or chi=pi) | G (chi=pi/2 or chi=3*pi/2) | ---—\ /-----—|--—_ _/---—|- m - 0.5 | \ / | _ _/ |- 1 m \ / | _ _/ | | \ /-\ / —| ----/ |- d - 0.5 |_ | ___/ ___/ d| |_ -0.5 |<-l->| | | | |<-BAH=2pi/3 | |<-BAh=2pi/3 - l
BAH := Base-Acceptor-Hydrogen interior Angle BAH=pi when linear and BAH=pi/2 when perpendicular
chi : Torsion angle defined by ABase2-Base-Acceptor-Hydrogen The Sp2 orbials are in the ABase2-Base-Acceptor plane For Backbone acceptors ABase2=C-alpha
d := distance from minimum value of -0.5 at BAH=120 to BAH=180 in f defined by HBondOptions::sp2_BAH180_rise() which is set by -corrections:score:hb_sp2_BAH180_rise flag and defaults to 0.75
m := distance from minimum to maximum values of f must rise high enough so that E_fade_max = maxBAH_CHI + minAHD + minAHdist (0.1) = m + (minBAH_CHI) + (-0.5) + (-0.5) m = 1.6 l := period/2 of the BAH=120 to BAH=60 piece of F emperically fit to be 0.357
F := d/2 * cos(3(pi-BAH) + d/2 - 0.5 BAH > 2pi/3 m/2 * cos(pi - (2pi/3 - BAH)/l) + m/2 - 0.5 2pi/3 > BAH > pi(2/3 - l) m-0.5 pi(2/3 - l) > BAH
G := d - 0.5 BAH > 2pi/3 (m-d)/2 * cos(pi - (2pi/3 - BAH)/l) + (m-d)/2 + d + 0.5 2pi/3 > BAH > pi(2/3 - l) m-0.5 pi(2/3 - l) > BAH
H := inteprolate smoothly betwen F and G going around chi (cos(2*chi) + 1)/2
E := Energy for BAH/CHI term H*F + (1-H)*G
dE/dchi := dH/dchi*f - dH/dchi*g = -sin(2*chi)*F + sin(2*chi)*G
dE/dBAH := H*dF/dBAH + (1-H)*dG/dBAH
dF/dBAH := 3 * d/2 * sin(3(pi-BAH)) BAH > 2pi/3 m/2 * -1/l * sin(pi - (2pi/3 - BAH)/l) 2pi/3 > BAH > pi(2/3 - l) 0 pi(2/3 - l) > BAH
dG/dBAH := 0 BAH > 2pi/3 (m-d)/2 * -1/l * sin(pi - (2pi/3 - BAH)/) 2pi/3 > BAH > pi(2/3 - l) 0 pi(2/3 - l) > BAH
References DUMMY_DERIV(), core::chemical::element::F, protocols::comparative_modeling::features::G, and core::chemical::element::H.
Referenced by hbond_compute_energy().
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inline |
References DUMMY_DERIV().
Referenced by hbond_compute_energy().
void core::scoring::hbonds::burial3class_weight_initializer | ( | FArray2D_double & | burial | ) |
References core::scoring::burial.
Referenced by hb_env_dep_burial_tk().
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inline |
Referenced by hb_env_dep_burial_lin().
bool core::scoring::hbonds::calculate_intra_res_hbonds | ( | conformation::Residue const & | rsd, |
HBondOptions const & | options | ||
) |
References core::scoring::hbonds::HBondOptions::exclude_DNA_DNA(), core::scoring::hbonds::HBondOptions::exclude_intra_res_protein(), core::scoring::hbonds::HBondOptions::exclude_intra_res_RNA(), core::conformation::Residue::is_DNA(), core::conformation::Residue::is_protein(), and core::conformation::Residue::is_RNA().
Referenced by core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::acceptorRes_occludingRes_geometric_sol_intra(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::donorRes_occludingRes_geometric_sol_intra(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::eval_intrares_derivatives(), core::scoring::hbonds::HBondEnergy::eval_intrares_derivatives(), core::scoring::hbonds::HBondEnergy::eval_intrares_energy(), fill_intra_res_hbond_set(), core::scoring::hbonds::HBondEnergy::hbond_derivs_1way(), and identify_intra_res_hbonds().
Vector core::scoring::hbonds::create_acc_orientation_vector | ( | HBondOptions const & | hbondoptions, |
conformation::Residue const & | residue, | ||
int | atom_id | ||
) |
References core::conformation::Residue::abase2(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_type(), core::conformation::Residue::atom_type_set(), core::chemical::AtomType::hybridization(), make_hbBasetoAcc_unitvector(), core::conformation::Atom::type(), protocols::kinmatch::xyz(), and core::conformation::Atom::xyz().
Referenced by protocols::dna::RotamerDNAHBondFilter::operator()().
Vector core::scoring::hbonds::create_don_orientation_vector | ( | conformation::Residue const & | residue, |
int | atom_id | ||
) |
create a unit vector pointing from the hydrogen toward the donor The atom_id is the atom id of the hydrogen atom
References core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_type_set(), protocols::kinmatch::xyz(), and core::conformation::Atom::xyz().
Referenced by protocols::dna::RotamerDNAHBondFilter::operator()().
void core::scoring::hbonds::create_rotamer_descriptor | ( | conformation::Residue const & | res, |
hbonds::HBondOptions const & | options, | ||
hbonds::HBondSet const & | hbond_set, | ||
trie::RotamerDescriptor< hbtrie::HBAtom, hbtrie::HBCPData > & | rotamer_descriptor | ||
) |
References core::conformation::Residue::abase2(), core::scoring::hbonds::HBondSet::acc_bbg_in_bb_bb_hbond(), core::scoring::trie::RotamerDescriptor< AT, CPDAT >::atom(), core::conformation::Residue::atom(), core::chemical::ResidueType::atom_base(), core::conformation::Residue::atom_base(), core::chemical::ResidueType::atom_is_backbone(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atom_is_hydrogen(), core::conformation::Residue::atom_type_set(), core::conformation::Residue::attached_H_begin(), core::conformation::Residue::attached_H_end(), core::scoring::hbonds::HBondOptions::bb_donor_acceptor_check(), core::scoring::hbonds::HBondSet::don_bbg_in_bb_bb_hbond(), get_hb_acc_chem_type(), get_hb_don_chem_type(), core::conformation::Residue::is_DNA(), core::chemical::ResidueType::is_protein(), core::conformation::Residue::is_protein(), core::scoring::trie::RotamerDescriptor< AT, CPDAT >::natoms(), core::conformation::Residue::natoms(), core::conformation::Residue::nheavyatoms(), core::conformation::Residue::seqpos(), core::conformation::Atom::type(), core::conformation::Residue::type(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by core::scoring::hbonds::HBondEnergy::create_rotamer_trie().
bool core::scoring::hbonds::DUMMY_BOOL | ( | false | ) |
Real core::scoring::hbonds::DUMMY_DERIV | ( | 0. | 0 | ) |
Referenced by bah_chi_compute_energy_sp2(), bah_chi_compute_energy_sp3(), fade_energy(), and hbond_compute_energy().
HBGeoDimType core::scoring::hbonds::DUMMY_HBGEODIMTYPE | ( | hbgd_NONE | ) |
void core::scoring::hbonds::fade_energy | ( | Real & | energy, |
Real & | dE_dr, | ||
Real & | dE_dxD, | ||
Real & | dE_dxH, | ||
Real & | dE_dBAH, | ||
Real & | dE_dchi | ||
) |
Fade the energy smoothly to zero over the energy range [-0.1, 0.1] Because of the additive functional form, in order to make derivative continuous at the boundary of definition, we fade the energy function smoothly to zero.
Check that f(x) = -0.025 + 0.5x - 2.5x^2 satisfies f(-.1) = -0.025 + 0.5*(-.1) - 2.5*(-.1)^2 = -.1 f( .1) = -0.025 + 0.5*(.1) - 2.5*(.1)^2 = 0 f'(-.1) = 0.5 - 2.5*2*(-.1) = 1 f'(.1) = 0.5 - 2.5*2*(.1) = 0
References DUMMY_DERIV(), and protocols::features::L.
Referenced by hbond_compute_energy().
void core::scoring::hbonds::fill_hbond_set | ( | pose::Pose const & | pose, |
bool const | calculate_derivative, | ||
HBondSet & | hbond_set, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc | ||
) |
This routine fills an hbond-set with hbonds. All hbonds are included, even ones which might be excluded later based on the backbone-hbond exclusion.
WARNING WARNING WARNING The pose must have an update energies object, eg it must be scored. WARNING WARNING WARNING
References fill_hbond_set().
Referenced by protocols::toolbox::task_operations::SelectByDeltaScoreOperation::apply(), core::pose::rna::classify_base_pairs(), protocols::simple_filters::TaskAwareScoreTypeFilter::compute(), core::optimization::AtomTreeMultifunc::dump(), core::optimization::CartesianMultifunc::dump(), protocols::normalmode::NormalModeMultifunc::dump(), protocols::stepwise::sampler::protein::generate_beta_database_test(), core::scoring::methods::FreeDOF_Energy::get_hbond_energy(), core::scoring::rna::data::RNA_DMS_Potential::initialize(), protocols::dna::PDBOutput::output_hbond_info(), protocols::farna::print_hbonds(), protocols::toolbox::pose_metric_calculators::SHOBuriedUnsatisfiedPolarsCalculator::recompute(), and core::scoring::hbonds::HBondSet::setup_for_residue_pair_energies().
void core::scoring::hbonds::fill_hbond_set | ( | pose::Pose const & | pose, |
bool const | calculate_derivative, | ||
HBondSet & | hbond_set, | ||
SSWeightParameters const & | sswt, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc | ||
) |
References core::scoring::hbonds::HBondSet::clear(), core::pose::Pose::conformation(), core::graph::Node::const_upper_edge_list_end(), core::pose::Pose::energies(), core::scoring::Energies::energy_graph(), core::scoring::hbonds::HBondOptions::exclude_DNA_DNA(), core::scoring::hbonds::HBondOptions::exclude_self_hbonds(), fill_intra_res_hbond_set(), core::graph::Edge::get_node(), core::graph::Graph::get_node(), get_ssdep_weight(), core::scoring::hbonds::HBondSet::hbond_options(), identify_hbonds_1way(), identify_hbonds_1way_membrane(), core::conformation::Conformation::is_membrane(), core::scoring::hbonds::HBondOptions::Mbhbond(), core::graph::Node::num_neighbors_counting_self_static(), core::scoring::hbonds::HBondOptions::params_database_tag(), core::pose::Pose::residue(), core::scoring::Energies::residue_neighbors_updated(), core::scoring::Energies::tenA_neighbor_graph(), and core::pose::Pose::total_residue().
Referenced by fill_hbond_set().
void core::scoring::hbonds::fill_hbond_set_by_AHdist_threshold | ( | core::pose::Pose const & | pose, |
Real const | AHdist_threshold, | ||
HBondSet & | hbond_set | ||
) |
Fill HBondSet using the distance between the acceptor and hydrogen atoms as the definitional cutoff. Do not exclude any contacts and do not evaluate derivatives.
References core::scoring::hbonds::HBondSet::clear(), core::graph::Node::const_upper_edge_list_end(), core::pose::Pose::energies(), core::scoring::Energies::energy_graph(), core::scoring::hbonds::HBondOptions::exclude_DNA_DNA(), core::graph::Edge::get_node(), core::scoring::hbonds::HBondSet::hbond_options(), identify_hbonds_1way_AHdist(), core::scoring::hbonds::HBondOptions::params_database_tag(), core::pose::Pose::residue(), core::scoring::Energies::tenA_neighbor_graph(), and core::pose::Pose::total_residue().
Referenced by protocols::features::HBondFeatures::report_features().
void core::scoring::hbonds::fill_intra_res_hbond_set | ( | pose::Pose const & | pose, |
bool const | calculate_derivative, | ||
HBondSet & | hbond_set, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc | ||
) |
References calculate_intra_res_hbonds(), core::pose::Pose::energies(), core::scoring::hbonds::HBondSet::hbond_options(), identify_intra_res_hbonds(), core::scoring::hbonds::HBondOptions::params_database_tag(), core::pose::Pose::residue(), core::scoring::Energies::tenA_neighbor_graph(), and core::pose::Pose::total_residue().
Referenced by fill_hbond_set().
|
inline |
Referenced by hb_env_dep_burial_tk().
Real core::scoring::hbonds::get_environment_dependent_weight | ( | HBEvalTuple const & | hbe_type, |
int const | don_nb, | ||
int const | acc_nb, | ||
HBondOptions const & | options | ||
) |
References core::scoring::hbonds::HBEvalTuple::eval_type(), hb_env_dep_burial_fd(), hb_env_dep_burial_lin(), hb_env_dep_burial_tk(), core::scoring::hbonds::HBondOptions::hb_env_dep_new_high_nneigh(), core::scoring::hbonds::HBondOptions::hb_env_dep_new_low_nneigh(), core::scoring::hbonds::HBondOptions::hb_env_dep_new_low_scale(), hbe_is_SC_type(), core::scoring::hbonds::HBondOptions::smooth_hb_env_dep(), and core::scoring::hbonds::HBondOptions::use_hb_env_dep_new().
Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy(), core::scoring::hbonds::HBondEnergy::hbond_derivs_1way(), identify_hbonds_1way(), identify_hbonds_1way_AHdist(), identify_intra_res_hbonds(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().
HBAccChemType core::scoring::hbonds::get_hb_acc_chem_type | ( | int const | aatm, |
conformation::Residue const & | acc_rsd | ||
) |
References protocols::comparative_modeling::features::A, core::conformation::Residue::aa(), core::chemical::aa_ala, core::chemical::aa_arg, core::chemical::aa_asn, core::chemical::aa_asp, core::chemical::aa_b3a, core::chemical::aa_b3c, core::chemical::aa_b3cisACHC, core::chemical::aa_b3cisACPC, core::chemical::aa_b3cisACPrC, core::chemical::aa_b3d, core::chemical::aa_b3e, core::chemical::aa_b3f, core::chemical::aa_b3g, core::chemical::aa_b3h, core::chemical::aa_b3i, core::chemical::aa_b3k, core::chemical::aa_b3l, core::chemical::aa_b3m, core::chemical::aa_b3n, core::chemical::aa_b3p, core::chemical::aa_b3q, core::chemical::aa_b3r, core::chemical::aa_b3s, core::chemical::aa_b3t, core::chemical::aa_b3v, core::chemical::aa_b3w, core::chemical::aa_b3y, core::chemical::aa_cys, core::chemical::aa_dal, core::chemical::aa_dan, core::chemical::aa_dar, core::chemical::aa_das, core::chemical::aa_dcs, core::chemical::aa_dgn, core::chemical::aa_dgu, core::chemical::aa_dhi, core::chemical::aa_dil, core::chemical::aa_dle, core::chemical::aa_dly, core::chemical::aa_dme, core::chemical::aa_dph, core::chemical::aa_dpr, core::chemical::aa_dse, core::chemical::aa_dth, core::chemical::aa_dtr, core::chemical::aa_dty, core::chemical::aa_dva, core::chemical::aa_gln, core::chemical::aa_glu, core::chemical::aa_gly, core::chemical::aa_h2o, core::chemical::aa_his, core::chemical::aa_ile, core::chemical::aa_leu, core::chemical::aa_lys, core::chemical::aa_met, core::chemical::aa_none, core::chemical::aa_phe, core::chemical::aa_pro, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::aa_trp, core::chemical::aa_tyr, core::chemical::aa_unk, core::chemical::aa_unp, core::chemical::aa_val, core::chemical::aa_vrt, core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atom_name(), core::conformation::Residue::atom_type(), core::conformation::Residue::has_variant_type(), hbacc_AHX, hbacc_CXA, hbacc_CXL, hbacc_GENERIC_RINGBB, hbacc_GENERIC_RINGSC, hbacc_GENERIC_SP2BB, hbacc_GENERIC_SP2SC, hbacc_GENERIC_SP3BB, hbacc_GENERIC_SP3SC, hbacc_H2O, hbacc_HXL, hbacc_IMD, hbacc_IME, hbacc_NONE, hbacc_PBA, hbacc_PCA_DNA, hbacc_PCA_RNA, hbacc_PES_DNA, hbacc_PES_RNA, hbacc_RRI_DNA, hbacc_RRI_RNA, core::chemical::AtomType::hybridization(), core::chemical::element::I, core::conformation::Residue::is_DNA(), core::conformation::Residue::is_protein(), core::conformation::Residue::is_RNA(), core::conformation::Residue::is_upper_terminus(), core::chemical::na_ade, core::chemical::na_cyt, core::chemical::na_gua, core::chemical::na_rad, core::chemical::na_rcy, core::chemical::na_rgu, core::chemical::na_thy, core::chemical::na_ura, core::conformation::Residue::name1(), core::chemical::PROTONATED_H1_ADENOSINE, core::chemical::RING_HYBRID, core::conformation::Residue::seqpos(), core::chemical::SP2_HYBRID, core::chemical::SP3_HYBRID, and core::chemical::UNKNOWN_HYBRID.
Referenced by core::pack::rotamer_set::build_acceptor_acceptor_waters(), core::pack::rotamer_set::build_donor_acceptor_waters(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_acceptor_atom_energy(), core::scoring::geometric_solvation::compute_exact_geosol(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_polar_group_sol_energy(), create_rotamer_descriptor(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_atom_atom_geometric_solvation_for_acceptor(), core::scoring::hbonds::HBEvalTuple::HBEvalTuple(), hbond_evaluation_type(), and protocols::features::HBondFeatures::insert_site_row().
HBDonChemType core::scoring::hbonds::get_hb_don_chem_type | ( | int const | datm, |
conformation::Residue const & | don_rsd | ||
) |
References protocols::comparative_modeling::features::A, core::conformation::Residue::aa(), core::chemical::aa_ala, core::chemical::aa_arg, core::chemical::aa_asn, core::chemical::aa_asp, core::chemical::aa_b3a, core::chemical::aa_b3c, core::chemical::aa_b3cisACHC, core::chemical::aa_b3cisACPC, core::chemical::aa_b3cisACPrC, core::chemical::aa_b3d, core::chemical::aa_b3e, core::chemical::aa_b3f, core::chemical::aa_b3g, core::chemical::aa_b3h, core::chemical::aa_b3i, core::chemical::aa_b3k, core::chemical::aa_b3l, core::chemical::aa_b3m, core::chemical::aa_b3n, core::chemical::aa_b3p, core::chemical::aa_b3q, core::chemical::aa_b3r, core::chemical::aa_b3s, core::chemical::aa_b3t, core::chemical::aa_b3v, core::chemical::aa_b3w, core::chemical::aa_b3y, core::chemical::aa_cys, core::chemical::aa_dal, core::chemical::aa_dan, core::chemical::aa_dar, core::chemical::aa_das, core::chemical::aa_dcs, core::chemical::aa_dgn, core::chemical::aa_dgu, core::chemical::aa_dhi, core::chemical::aa_dil, core::chemical::aa_dle, core::chemical::aa_dly, core::chemical::aa_dme, core::chemical::aa_dph, core::chemical::aa_dpr, core::chemical::aa_dse, core::chemical::aa_dth, core::chemical::aa_dtr, core::chemical::aa_dty, core::chemical::aa_dva, core::chemical::aa_gln, core::chemical::aa_glu, core::chemical::aa_gly, core::chemical::aa_h2o, core::chemical::aa_his, core::chemical::aa_ile, core::chemical::aa_leu, core::chemical::aa_lys, core::chemical::aa_met, core::chemical::aa_none, core::chemical::aa_phe, core::chemical::aa_pro, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::aa_trp, core::chemical::aa_tyr, core::chemical::aa_unk, core::chemical::aa_unp, core::chemical::aa_val, core::chemical::aa_vrt, core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atom_name(), core::conformation::Residue::has_variant_type(), hbdon_AHX, hbdon_AMO, hbdon_CXA, hbdon_GDE, hbdon_GDH, hbdon_GENERIC_BB, hbdon_GENERIC_SC, hbdon_H2O, hbdon_HXL, hbdon_IMD, hbdon_IME, hbdon_IND, hbdon_NONE, hbdon_PBA, core::chemical::element::I, core::conformation::Residue::is_lower_terminus(), core::conformation::Residue::is_protein(), core::chemical::na_ade, core::chemical::na_cyt, core::chemical::na_gua, core::chemical::na_rad, core::chemical::na_rcy, core::chemical::na_rgu, core::chemical::na_thy, core::chemical::na_ura, core::conformation::Residue::name1(), core::chemical::PROTONATED_H1_ADENOSINE, and core::conformation::Residue::seqpos().
Referenced by core::pack::rotamer_set::build_donor_acceptor_waters(), core::pack::rotamer_set::build_donor_donor_waters(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_donor_atom_energy(), core::scoring::geometric_solvation::compute_exact_geosol(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_polar_group_sol_energy(), create_rotamer_descriptor(), core::scoring::hbonds::HBEvalTuple::HBEvalTuple(), hbond_evaluation_type(), and protocols::features::HBondFeatures::insert_site_row().
chemical::Hybridization core::scoring::hbonds::get_hbe_acc_hybrid | ( | HBEvalType const & | hbe | ) |
References hbe_dAHXaAHX, hbe_dAHXaCXA, hbe_dAHXaCXL, hbe_dAHXaH2O, hbe_dAHXaHXL, hbe_dAHXaIMD, hbe_dAHXaIME, hbe_dAHXaPBAsepother, hbe_dAHXaPBAsepPM1, hbe_dAHXaPCA_DNA, hbe_dAHXaPCA_RNAsepother, hbe_dAHXaPCA_RNAsepPM1, hbe_dAHXaPES_DNA, hbe_dAHXaPES_RNAsepother, hbe_dAHXaPES_RNAsepPM1, hbe_dAHXaRRI_DNA, hbe_dAHXaRRI_RNAsepother, hbe_dAHXaRRI_RNAsepPM1, hbe_dAMOaAHX, hbe_dAMOaCXA, hbe_dAMOaCXL, hbe_dAMOaH2O, hbe_dAMOaHXL, hbe_dAMOaIMD, hbe_dAMOaIME, hbe_dAMOaPBAsepother, hbe_dAMOaPBAsepPM1, hbe_dAMOaPCA_DNA, hbe_dAMOaPCA_RNAsepother, hbe_dAMOaPCA_RNAsepPM1, hbe_dAMOaPES_DNA, hbe_dAMOaPES_RNAsepother, hbe_dAMOaPES_RNAsepPM1, hbe_dAMOaRRI_DNA, hbe_dAMOaRRI_RNAsepother, hbe_dAMOaRRI_RNAsepPM1, hbe_dCXAaAHX, hbe_dCXAaCXA, hbe_dCXAaCXL, hbe_dCXAaH2O, hbe_dCXAaHXL, hbe_dCXAaIMD, hbe_dCXAaIME, hbe_dCXAaPBAsepother, hbe_dCXAaPBAsepPM1, hbe_dCXAaPCA_DNA, hbe_dCXAaPCA_RNAsepother, hbe_dCXAaPCA_RNAsepPM1, hbe_dCXAaPES_DNA, hbe_dCXAaPES_RNAsepother, hbe_dCXAaPES_RNAsepPM1, hbe_dCXAaRRI_DNA, hbe_dCXAaRRI_RNAsepother, hbe_dCXAaRRI_RNAsepPM1, hbe_dGDEaAHX, hbe_dGDEaCXA, hbe_dGDEaCXL, hbe_dGDEaH2O, hbe_dGDEaHXL, hbe_dGDEaIMD, hbe_dGDEaIME, hbe_dGDEaPBAsepother, hbe_dGDEaPBAsepPM1, hbe_dGDEaPCA_DNA, hbe_dGDEaPCA_RNAsepother, hbe_dGDEaPCA_RNAsepPM1, hbe_dGDEaPES_DNA, hbe_dGDEaPES_RNAsepother, hbe_dGDEaPES_RNAsepPM1, hbe_dGDEaRRI_DNA, hbe_dGDEaRRI_RNAsepother, hbe_dGDEaRRI_RNAsepPM1, hbe_dGDHaAHX, hbe_dGDHaCXA, hbe_dGDHaCXL, hbe_dGDHaH2O, hbe_dGDHaHXL, hbe_dGDHaIMD, hbe_dGDHaIME, hbe_dGDHaPBAsepother, hbe_dGDHaPBAsepPM1, hbe_dGDHaPCA_DNA, hbe_dGDHaPCA_RNAsepother, hbe_dGDHaPCA_RNAsepPM1, hbe_dGDHaPES_DNA, hbe_dGDHaPES_RNAsepother, hbe_dGDHaPES_RNAsepPM1, hbe_dGDHaRRI_DNA, hbe_dGDHaRRI_RNAsepother, hbe_dGDHaRRI_RNAsepPM1, hbe_dH2OaAHX, hbe_dH2OaCXA, hbe_dH2OaCXL, hbe_dH2OaH2O, hbe_dH2OaHXL, hbe_dH2OaIMD, hbe_dH2OaIME, hbe_dH2OaPBA, hbe_dH2OaPCA_DNA, hbe_dH2OaPCA_RNA, hbe_dH2OaPES_DNA, hbe_dH2OaPES_RNA, hbe_dH2OaRRI_DNA, hbe_dH2OaRRI_RNA, hbe_dHXLaAHX, hbe_dHXLaCXA, hbe_dHXLaCXL, hbe_dHXLaH2O, hbe_dHXLaHXL, hbe_dHXLaIMD, hbe_dHXLaIME, hbe_dHXLaPBAsepother, hbe_dHXLaPBAsepPM1, hbe_dHXLaPCA_DNA, hbe_dHXLaPCA_RNAsepother, hbe_dHXLaPCA_RNAsepPM1, hbe_dHXLaPES_DNA, hbe_dHXLaPES_RNAsepother, hbe_dHXLaPES_RNAsepPM1, hbe_dHXLaRRI_DNA, hbe_dHXLaRRI_RNAsepother, hbe_dHXLaRRI_RNAsepPM1, hbe_dIMDaAHX, hbe_dIMDaCXA, hbe_dIMDaCXL, hbe_dIMDaH2O, hbe_dIMDaHXL, hbe_dIMDaIMD, hbe_dIMDaIME, hbe_dIMDaPBAsepother, hbe_dIMDaPBAsepPM1, hbe_dIMDaPCA_DNA, hbe_dIMDaPCA_RNAsepother, hbe_dIMDaPCA_RNAsepPM1, hbe_dIMDaPES_DNA, hbe_dIMDaPES_RNAsepother, hbe_dIMDaPES_RNAsepPM1, hbe_dIMDaRRI_DNA, hbe_dIMDaRRI_RNAsepother, hbe_dIMDaRRI_RNAsepPM1, hbe_dIMEaAHX, hbe_dIMEaCXA, hbe_dIMEaCXL, hbe_dIMEaH2O, hbe_dIMEaHXL, hbe_dIMEaIMD, hbe_dIMEaIME, hbe_dIMEaPBAsepother, hbe_dIMEaPBAsepPM1, hbe_dIMEaPCA_DNA, hbe_dIMEaPCA_RNAsepother, hbe_dIMEaPCA_RNAsepPM1, hbe_dIMEaPES_DNA, hbe_dIMEaPES_RNAsepother, hbe_dIMEaPES_RNAsepPM1, hbe_dIMEaRRI_DNA, hbe_dIMEaRRI_RNAsepother, hbe_dIMEaRRI_RNAsepPM1, hbe_dINDaAHX, hbe_dINDaCXA, hbe_dINDaCXL, hbe_dINDaH2O, hbe_dINDaHXL, hbe_dINDaIMD, hbe_dINDaIME, hbe_dINDaPBAsepother, hbe_dINDaPBAsepPM1, hbe_dINDaPCA_DNA, hbe_dINDaPCA_RNAsepother, hbe_dINDaPCA_RNAsepPM1, hbe_dINDaPES_DNA, hbe_dINDaPES_RNAsepother, hbe_dINDaPES_RNAsepPM1, hbe_dINDaRRI_DNA, hbe_dINDaRRI_RNAsepother, hbe_dINDaRRI_RNAsepPM1, hbe_dPBAaAHXsepother, hbe_dPBAaAHXsepPM1, hbe_dPBAaCXAsepother, hbe_dPBAaCXAsepPM1, hbe_dPBAaCXLsepother, hbe_dPBAaCXLsepPM1, hbe_dPBAaH2O, hbe_dPBAaHXLsepother, hbe_dPBAaHXLsepPM1, hbe_dPBAaIMDsepother, hbe_dPBAaIMDsepPM1, hbe_dPBAaIMEsepother, hbe_dPBAaIMEsepPM1, hbe_dPBAaPBAsepM2turn, hbe_dPBAaPBAsepM3turn, hbe_dPBAaPBAsepM4helix, hbe_dPBAaPBAsepother, hbe_dPBAaPBAsepP2turn, hbe_dPBAaPBAsepP3turn, hbe_dPBAaPBAsepP4helix, hbe_dPBAaPBAsepPM1, hbe_dPBAaPCA_DNAsepother, hbe_dPBAaPCA_DNAsepPM1, hbe_dPBAaPCA_RNAsepother, hbe_dPBAaPCA_RNAsepPM1, hbe_dPBAaPES_DNAsepother, hbe_dPBAaPES_DNAsepPM1, hbe_dPBAaPES_RNAsepother, hbe_dPBAaPES_RNAsepPM1, hbe_dPBAaRRI_DNAsepother, hbe_dPBAaRRI_DNAsepPM1, hbe_dPBAaRRI_RNAsepother, hbe_dPBAaRRI_RNAsepPM1, hbe_GENERIC_RINGBB_LR, hbe_GENERIC_RINGBB_SR, hbe_GENERIC_RINGBSC_LR, hbe_GENERIC_RINGBSC_SR, hbe_GENERIC_RINGSCSC_LR, hbe_GENERIC_RINGSCSC_SR, hbe_GENERIC_SP2BB_LR, hbe_GENERIC_SP2BB_SR, hbe_GENERIC_SP2BSC_LR, hbe_GENERIC_SP2BSC_SR, hbe_GENERIC_SP2SCSC_LR, hbe_GENERIC_SP2SCSC_SR, hbe_GENERIC_SP3BB_LR, hbe_GENERIC_SP3BB_SR, hbe_GENERIC_SP3BSC_LR, hbe_GENERIC_SP3BSC_SR, hbe_GENERIC_SP3SCSC_LR, hbe_GENERIC_SP3SCSC_SR, hbe_NONE, hbe_UNKNOWN, core::chemical::RING_HYBRID, core::chemical::SP2_HYBRID, core::chemical::SP3_HYBRID, TR(), and core::chemical::UNKNOWN_HYBRID.
Referenced by assign_abase_derivs(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_acceptor_base_atm_xyz(), hb_energy_deriv(), hb_energy_deriv_u2(), hbond_compute_energy(), protocols::features::HBondFeatures::insert_hbond_geom_coords(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::dna::PDBOutput::output_hbond_info().
void core::scoring::hbonds::get_hbond_energies | ( | HBondSet const & | hbond_set, |
EnergyMap & | emap | ||
) |
References core::scoring::hbonds::HBondSet::allow_hbond(), core::scoring::hbonds::HBond::eval_type(), get_hbond_weight_type(), hbe_UNKNOWN, core::scoring::hbond, core::scoring::hbonds::HBondSet::hbond(), core::scoring::hbond_bb_sc, core::scoring::hbond_lr_bb, core::scoring::hbond_lr_bb_sc, core::scoring::hbond_sc, core::scoring::hbond_sr_bb, core::scoring::hbond_sr_bb_sc, hbw_LR_BB, hbw_LR_BB_SC, hbw_NONE, hbw_SC, hbw_SR_BB, hbw_SR_BB_SC, core::scoring::hbonds::HBondSet::nhbonds(), and tr().
Referenced by core::scoring::hbonds::HBondEnergy::finalize_total_energy(), core::scoring::ScoreFunction::get_sub_score(), hbonded(), and hbonded_atom().
HBondWeightType core::scoring::hbonds::get_hbond_weight_type | ( | HBEvalType const & | hbe_type | ) |
References hbe_dAHXaAHX, hbe_dAHXaCXA, hbe_dAHXaCXL, hbe_dAHXaH2O, hbe_dAHXaHXL, hbe_dAHXaIMD, hbe_dAHXaIME, hbe_dAHXaPBAsepother, hbe_dAHXaPBAsepPM1, hbe_dAHXaPCA_DNA, hbe_dAHXaPCA_RNAsepother, hbe_dAHXaPCA_RNAsepPM1, hbe_dAHXaPES_DNA, hbe_dAHXaPES_RNAsepother, hbe_dAHXaPES_RNAsepPM1, hbe_dAHXaRRI_DNA, hbe_dAHXaRRI_RNAsepother, hbe_dAHXaRRI_RNAsepPM1, hbe_dAMOaAHX, hbe_dAMOaCXA, hbe_dAMOaCXL, hbe_dAMOaH2O, hbe_dAMOaHXL, hbe_dAMOaIMD, hbe_dAMOaIME, hbe_dAMOaPBAsepother, hbe_dAMOaPBAsepPM1, hbe_dAMOaPCA_DNA, hbe_dAMOaPCA_RNAsepother, hbe_dAMOaPCA_RNAsepPM1, hbe_dAMOaPES_DNA, hbe_dAMOaPES_RNAsepother, hbe_dAMOaPES_RNAsepPM1, hbe_dAMOaRRI_DNA, hbe_dAMOaRRI_RNAsepother, hbe_dAMOaRRI_RNAsepPM1, hbe_dCXAaAHX, hbe_dCXAaCXA, hbe_dCXAaCXL, hbe_dCXAaH2O, hbe_dCXAaHXL, hbe_dCXAaIMD, hbe_dCXAaIME, hbe_dCXAaPBAsepother, hbe_dCXAaPBAsepPM1, hbe_dCXAaPCA_DNA, hbe_dCXAaPCA_RNAsepother, hbe_dCXAaPCA_RNAsepPM1, hbe_dCXAaPES_DNA, hbe_dCXAaPES_RNAsepother, hbe_dCXAaPES_RNAsepPM1, hbe_dCXAaRRI_DNA, hbe_dCXAaRRI_RNAsepother, hbe_dCXAaRRI_RNAsepPM1, hbe_dGDEaAHX, hbe_dGDEaCXA, hbe_dGDEaCXL, hbe_dGDEaH2O, hbe_dGDEaHXL, hbe_dGDEaIMD, hbe_dGDEaIME, hbe_dGDEaPBAsepother, hbe_dGDEaPBAsepPM1, hbe_dGDEaPCA_DNA, hbe_dGDEaPCA_RNAsepother, hbe_dGDEaPCA_RNAsepPM1, hbe_dGDEaPES_DNA, hbe_dGDEaPES_RNAsepother, hbe_dGDEaPES_RNAsepPM1, hbe_dGDEaRRI_DNA, hbe_dGDEaRRI_RNAsepother, hbe_dGDEaRRI_RNAsepPM1, hbe_dGDHaAHX, hbe_dGDHaCXA, hbe_dGDHaCXL, hbe_dGDHaH2O, hbe_dGDHaHXL, hbe_dGDHaIMD, hbe_dGDHaIME, hbe_dGDHaPBAsepother, hbe_dGDHaPBAsepPM1, hbe_dGDHaPCA_DNA, hbe_dGDHaPCA_RNAsepother, hbe_dGDHaPCA_RNAsepPM1, hbe_dGDHaPES_DNA, hbe_dGDHaPES_RNAsepother, hbe_dGDHaPES_RNAsepPM1, hbe_dGDHaRRI_DNA, hbe_dGDHaRRI_RNAsepother, hbe_dGDHaRRI_RNAsepPM1, hbe_dH2OaAHX, hbe_dH2OaCXA, hbe_dH2OaCXL, hbe_dH2OaH2O, hbe_dH2OaHXL, hbe_dH2OaIMD, hbe_dH2OaIME, hbe_dH2OaPBA, hbe_dH2OaPCA_DNA, hbe_dH2OaPCA_RNA, hbe_dH2OaPES_DNA, hbe_dH2OaPES_RNA, hbe_dH2OaRRI_DNA, hbe_dH2OaRRI_RNA, hbe_dHXLaAHX, hbe_dHXLaCXA, hbe_dHXLaCXL, hbe_dHXLaH2O, hbe_dHXLaHXL, hbe_dHXLaIMD, hbe_dHXLaIME, hbe_dHXLaPBAsepother, hbe_dHXLaPBAsepPM1, hbe_dHXLaPCA_DNA, hbe_dHXLaPCA_RNAsepother, hbe_dHXLaPCA_RNAsepPM1, hbe_dHXLaPES_DNA, hbe_dHXLaPES_RNAsepother, hbe_dHXLaPES_RNAsepPM1, hbe_dHXLaRRI_DNA, hbe_dHXLaRRI_RNAsepother, hbe_dHXLaRRI_RNAsepPM1, hbe_dIMDaAHX, hbe_dIMDaCXA, hbe_dIMDaCXL, hbe_dIMDaH2O, hbe_dIMDaHXL, hbe_dIMDaIMD, hbe_dIMDaIME, hbe_dIMDaPBAsepother, hbe_dIMDaPBAsepPM1, hbe_dIMDaPCA_DNA, hbe_dIMDaPCA_RNAsepother, hbe_dIMDaPCA_RNAsepPM1, hbe_dIMDaPES_DNA, hbe_dIMDaPES_RNAsepother, hbe_dIMDaPES_RNAsepPM1, hbe_dIMDaRRI_DNA, hbe_dIMDaRRI_RNAsepother, hbe_dIMDaRRI_RNAsepPM1, hbe_dIMEaAHX, hbe_dIMEaCXA, hbe_dIMEaCXL, hbe_dIMEaH2O, hbe_dIMEaHXL, hbe_dIMEaIMD, hbe_dIMEaIME, hbe_dIMEaPBAsepother, hbe_dIMEaPBAsepPM1, hbe_dIMEaPCA_DNA, hbe_dIMEaPCA_RNAsepother, hbe_dIMEaPCA_RNAsepPM1, hbe_dIMEaPES_DNA, hbe_dIMEaPES_RNAsepother, hbe_dIMEaPES_RNAsepPM1, hbe_dIMEaRRI_DNA, hbe_dIMEaRRI_RNAsepother, hbe_dIMEaRRI_RNAsepPM1, hbe_dINDaAHX, hbe_dINDaCXA, hbe_dINDaCXL, hbe_dINDaH2O, hbe_dINDaHXL, hbe_dINDaIMD, hbe_dINDaIME, hbe_dINDaPBAsepother, hbe_dINDaPBAsepPM1, hbe_dINDaPCA_DNA, hbe_dINDaPCA_RNAsepother, hbe_dINDaPCA_RNAsepPM1, hbe_dINDaPES_DNA, hbe_dINDaPES_RNAsepother, hbe_dINDaPES_RNAsepPM1, hbe_dINDaRRI_DNA, hbe_dINDaRRI_RNAsepother, hbe_dINDaRRI_RNAsepPM1, hbe_dPBAaAHXsepother, hbe_dPBAaAHXsepPM1, hbe_dPBAaCXAsepother, hbe_dPBAaCXAsepPM1, hbe_dPBAaCXLsepother, hbe_dPBAaCXLsepPM1, hbe_dPBAaH2O, hbe_dPBAaHXLsepother, hbe_dPBAaHXLsepPM1, hbe_dPBAaIMDsepother, hbe_dPBAaIMDsepPM1, hbe_dPBAaIMEsepother, hbe_dPBAaIMEsepPM1, hbe_dPBAaPBAsepM2turn, hbe_dPBAaPBAsepM3turn, hbe_dPBAaPBAsepM4helix, hbe_dPBAaPBAsepother, hbe_dPBAaPBAsepP2turn, hbe_dPBAaPBAsepP3turn, hbe_dPBAaPBAsepP4helix, hbe_dPBAaPBAsepPM1, hbe_dPBAaPCA_DNAsepother, hbe_dPBAaPCA_DNAsepPM1, hbe_dPBAaPCA_RNAsepother, hbe_dPBAaPCA_RNAsepPM1, hbe_dPBAaPES_DNAsepother, hbe_dPBAaPES_DNAsepPM1, hbe_dPBAaPES_RNAsepother, hbe_dPBAaPES_RNAsepPM1, hbe_dPBAaRRI_DNAsepother, hbe_dPBAaRRI_DNAsepPM1, hbe_dPBAaRRI_RNAsepother, hbe_dPBAaRRI_RNAsepPM1, hbe_GENERIC_RINGBB_LR, hbe_GENERIC_RINGBB_SR, hbe_GENERIC_RINGBSC_LR, hbe_GENERIC_RINGBSC_SR, hbe_GENERIC_RINGSCSC_LR, hbe_GENERIC_RINGSCSC_SR, hbe_GENERIC_SP2BB_LR, hbe_GENERIC_SP2BB_SR, hbe_GENERIC_SP2BSC_LR, hbe_GENERIC_SP2BSC_SR, hbe_GENERIC_SP2SCSC_LR, hbe_GENERIC_SP2SCSC_SR, hbe_GENERIC_SP3BB_LR, hbe_GENERIC_SP3BB_SR, hbe_GENERIC_SP3BSC_LR, hbe_GENERIC_SP3BSC_SR, hbe_GENERIC_SP3SCSC_LR, hbe_GENERIC_SP3SCSC_SR, hbe_NONE, hbe_UNKNOWN, hbw_LR_BB, hbw_LR_BB_SC, hbw_NONE, hbw_SC, hbw_SR_BB, hbw_SR_BB_SC, and TR().
Referenced by core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_polar_group_sol_energy(), get_hbond_energies(), hb_eval_type_weight(), protocols::toolbox::pose_metric_calculators::SHOBuriedUnsatisfiedPolarsCalculator::hbond_energy(), identify_hbonds_1way(), identify_hbonds_1way_membrane(), and core::scoring::symmetry::SymmetricScoreFunction::intersubunit_hbond_energy().
Real core::scoring::hbonds::get_membrane_depth_dependent_weight | ( | pose::Pose const & | pose, |
int const | don_nb, | ||
int const | acc_nb, | ||
Vector const & | Hxyz, | ||
Vector const & | Axyz | ||
) |
References core::conformation::membrane::center, core::scoring::MembraneEmbed::center(), core::pose::Pose::conformation(), hb_env_dep_burial_lin(), core::conformation::Conformation::is_membrane(), core::scoring::Membrane_FAEmbed_from_pose(), core::conformation::Conformation::membrane_info(), core::scoring::MembraneEmbed_from_pose(), core::conformation::membrane::normal, core::scoring::MembraneEmbed::normal(), core::scoring::Membrane_FAEmbed::steepness(), core::conformation::membrane::thickness, and core::scoring::Membrane_FAEmbed::thickness().
Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy(), and core::scoring::hbonds::HBondEnergy::hbond_derivs_1way().
Real core::scoring::hbonds::get_membrane_depth_dependent_weight | ( | Vector const & | normal, |
Vector const & | center, | ||
Real const & | thickness, | ||
Real const & | steepness, | ||
int const | don_nb, | ||
int const | acc_nb, | ||
Vector const & | Hxyz, | ||
Vector const & | Axyz | ||
) |
References hb_env_dep_burial_lin(), and core::conformation::membrane::thickness.
Referenced by identify_hbonds_1way_membrane().
HBSeqSep core::scoring::hbonds::get_seq_sep | ( | HBDonChemType const & | don_chem_type, |
HBAccChemType const & | acc_chem_type, | ||
int const & | sep | ||
) |
References hbacc_AHX, hbacc_CXA, hbacc_CXL, hbacc_H2O, hbacc_HXL, hbacc_IMD, hbacc_IME, hbacc_NONE, hbacc_PBA, hbacc_PCA_DNA, hbacc_PES_DNA, hbacc_RRI_DNA, hbdon_AHX, hbdon_AMO, hbdon_CXA, hbdon_GDE, hbdon_GDH, hbdon_H2O, hbdon_HXL, hbdon_IMD, hbdon_IME, hbdon_IND, hbdon_NONE, hbdon_PBA, seq_sep_M2, seq_sep_M3, seq_sep_M4, seq_sep_other, seq_sep_P2, seq_sep_P3, seq_sep_P4, and seq_sep_PM1.
Referenced by core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_polar_group_sol_energy(), core::scoring::hbonds::HBEvalTuple::HBEvalTuple(), and hbond_evaluation_type().
core::Real core::scoring::hbonds::get_ssdep_weight | ( | conformation::Residue const & | rsd1, |
conformation::Residue const & | rsd2, | ||
pose::Pose const & | pose, | ||
SSWeightParameters const & | ssdep | ||
) |
References protocols::match::upstream::b, core::scoring::hbonds::SSWeightParameters::h_, core::scoring::hbonds::SSWeightParameters::l_, core::scoring::hbonds::SSWeightParameters::len_h_, core::scoring::hbonds::SSWeightParameters::len_l_, core::pose::Pose::secstruct(), core::conformation::Residue::seqpos(), core::scoring::hbonds::SSWeightParameters::ssdep_, and core::pose::Pose::total_residue().
Referenced by core::scoring::hbonds::HBondEnergy::eval_residue_pair_derivatives(), fill_hbond_set(), core::scoring::hbonds::HBondEnergy::residue_pair_energy(), and core::scoring::hbonds::HBondEnergy::residue_pair_energy_ext().
void core::scoring::hbonds::hb_energy_deriv | ( | HBondDatabase const & | database, |
HBondOptions const & | hbondoptions, | ||
HBEvalTuple const | hbt, | ||
Vector const & | Dxyz, | ||
Vector const & | Hxyz, | ||
Vector const & | Axyz, | ||
Vector const & | Bxyz, | ||
Vector const & | B2xyz, | ||
Real & | energy, | ||
bool const | evaluate_deriv, | ||
HBondDerivs & | deriv | ||
) |
References hb_energy_deriv(), hbderiv_ABE_GO, and hbderiv_NONE.
Referenced by core::pack::rotamer_set::build_acceptor_acceptor_waters(), core::pack::rotamer_set::build_donor_acceptor_waters(), core::pack::rotamer_set::build_donor_donor_waters(), protocols::stepwise::modeler::polar_hydrogens::PolarHydrogenPacker::check_hbond_score(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_polar_group_sol_energy(), core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy(), core::scoring::WaterAdductHBondPotential::get_residue_residue_h2o_hbonds_1way(), core::scoring::WaterAdductHBondPotential::h2o_hbond_score_1way(), core::scoring::hbonds::HBondEnergy::hbond_derivs_1way(), identify_hbonds_1way(), identify_hbonds_1way_AHdist(), identify_hbonds_1way_membrane(), identify_intra_res_hbonds(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().
void core::scoring::hbonds::hb_energy_deriv | ( | HBondDatabase const & | database, |
HBondOptions const & | hbondoptions, | ||
HBEvalTuple const | hbt, | ||
Vector const & | Dxyz, | ||
Vector const & | Hxyz, | ||
Vector const & | Axyz, | ||
Vector const & | Bxyz, | ||
Vector const & | B2xyz, | ||
Real & | energy, | ||
HBDerivType const | deriv_type, | ||
HBondDerivs & | deriv | ||
) |
References core::scoring::hbonds::HBEvalTuple::eval_type(), get_hbe_acc_hybrid(), hb_energy_deriv_u2(), hbe_UNKNOWN, make_hbBasetoAcc_unitvector(), tr(), and ZERO_DERIV2D.
Referenced by hb_energy_deriv().
void core::scoring::hbonds::hb_energy_deriv_u | ( | HBondDatabase const & | database, |
HBondOptions const & | hbondoptions, | ||
hbonds::HBEvalTuple const | hbt, | ||
Vector const & | Hxyz, | ||
Vector const & | Dxyz, | ||
Vector const & | HDunit, | ||
Vector const & | Axyz, | ||
Vector const & | Bxyz, | ||
Vector const & | BAunit, | ||
Vector const & | B2xyz, | ||
Real & | energy, | ||
bool const | evaluate_deriv, | ||
HBondDerivs & | deriv | ||
) |
car Evaluate the energy and derivative components for a hydrogen bond
Evaluate the hydrogen bond energy and derivatives after having first calculated the HD and BA *u*nit vectors.
car Energy is assumed to be a sum of independent functions of distance, car angle at the donor atom, and angle at the acceptor atom. This form car of the hydrogen bond potential was selected by Tanja Kortemme car The math for computing the derivative of the angular components of car the potential was derived by Bill Wedemeyer.
ora used also to calculate derivatives for RB movements if docking_flag T ora important NOTE: if in docking mode minimization is done NOT in tr space, this ora should be specified and the docking_specific part should be skipped
hbe_type | - [in] - hydrogen bond evaluation type from hbonds_ns.h |
donor_res | - [in] - |
acceptor_res | - [in] - |
Dxyz | - [in/out] - donor |
Hxyz | - [in/out] - proton |
Axyz | - [in/out] - acceptor |
Bxyz | - [in/out] - acceptor base |
B2xyz | - [in/out] - 2nd acceptor base for ring acceptors |
energy | - [out] - |
deriv | - [out (optional)] - xyz,f1/f2 |
deriv_type | [in (optional)] - deriv is NORMAL(default), DOCK_ACC_DON, DOCK_DON_ACC |
energy | acceptor base 2 coords – will be needed for derivative evaluation when the torsional term comes online |
References hb_energy_deriv_u2(), hbderiv_ABE_GO, and hbderiv_NONE.
Referenced by protocols::dna::RotamerDNAHBondFilter::operator()().
void core::scoring::hbonds::hb_energy_deriv_u2 | ( | HBondDatabase const & | database, |
HBondOptions const & | hbondoptions, | ||
hbonds::HBEvalTuple const | hbt, | ||
HBDerivType const | deriv_type, | ||
Vector const & | Hxyz, | ||
Vector const & | Dxyz, | ||
Vector const & | HDunit, | ||
Vector const & | Axyz, | ||
Vector const & | Bxyz, | ||
Vector const & | BAunit, | ||
Vector const & | B2xyz, | ||
Real & | energy, | ||
HBondDerivs & | deriv | ||
) |
Evaluate the hydrogen bond energy and derivatives after having first calculated the HD and BA *u*nit vectors; deriv type must have been chosen (why does this exist?)
Innermost score/derivative evaluation logic in this function; "u" stands for "unit vector" and 2 stands for "the second u function" since the arguments to hbond_energy_deriv_u and the arguments to hbond_energy_deriv_u2 are interchangable (i.e. if we tried to overload the hbond_energy_deriv, we end up with infinite recursion as hbond_energy_deriv calls itself over and over again). In here, we have the logic for evaluating the hbond polynomials and, if deriv_type == hbderiv_ABE_GO, then it also computes the f1/f2 vectors for the 4 (eventually 5!) atoms involved in the hydrogen bond.
energy | acceptor base 2 coords – will be needed for derivative evaluation when the torsional term comes online |
References core::scoring::hbonds::HBondDerivs::abase2_deriv, core::scoring::hbonds::HBondDerivs::abase_deriv, core::scoring::hbonds::HBondDerivs::acc_deriv, core::scoring::hbonds::HBEvalTuple::acc_type(), core::scoring::hbonds::HBondDerivs::don_deriv, core::scoring::hbonds::HBEvalTuple::eval_type(), core::scoring::DerivVectorPair::f1(), core::scoring::DerivVectorPair::f2(), get_hbe_acc_hybrid(), core::scoring::hbonds::HBondDerivs::h_deriv, hbacc_AHX, hbacc_HXL, hbderiv_ABE_GO_GEOMSOL_OCC_ACC, hbderiv_ABE_GO_GEOMSOL_OCC_DON, hbderiv_NONE, hbgd_AHD, hbgd_cosAHD, hbond_compute_energy(), MAX_HB_ENERGY, MAX_R2, MAX_xD, MAX_xH, core::scoring::hbonds::HBondOptions::measure_sp3acc_BAH_from_hvy(), MIN_R2, MIN_xD, MIN_xH, core::chemical::SP2_HYBRID, and core::scoring::hbonds::HBondOptions::use_sp2_chi_penalty().
Referenced by hb_energy_deriv(), and hb_energy_deriv_u().
core::Real core::scoring::hbonds::hb_env_dep_burial_fd | ( | int const | nb1, |
int const | nb2, | ||
core::Real | low_scale, | ||
core::Real | low_nb, | ||
core::Real | high_nb | ||
) |
Referenced by core::scoring::elec::FA_ElecEnergy::backbone_backbone_energy(), core::scoring::elec::FA_ElecEnergy::backbone_sidechain_energy(), core::scoring::elec::FA_ElecEnergy::eval_atom_derivative(), core::scoring::elec::FA_ElecEnergy::eval_residue_pair_derivatives(), core::scoring::elec::FA_ElecEnergy::evaluate_rotamer_background_energies(), core::scoring::elec::FA_ElecEnergy::evaluate_rotamer_pair_energies(), core::scoring::elec::FA_ElecEnergy::finalize_total_energy(), get_environment_dependent_weight(), core::scoring::elec::FA_ElecEnergy::residue_pair_energy(), core::scoring::elec::FA_ElecEnergy::residue_pair_energy_ext(), and core::scoring::elec::FA_ElecEnergy::sidechain_sidechain_energy().
core::Real core::scoring::hbonds::hb_env_dep_burial_lin | ( | int const | nb1, |
int const | nb2 | ||
) |
References burial_weight().
Referenced by get_environment_dependent_weight(), and get_membrane_depth_dependent_weight().
core::Real core::scoring::hbonds::hb_env_dep_burial_tk | ( | int const | nb1, |
int const | nb2 | ||
) |
References burial3class_weight_initializer(), and get_burial_3().
Referenced by get_environment_dependent_weight().
Size core::scoring::hbonds::hb_eval_type | ( | HBDonChemType | don_chem_type, |
HBAccChemType | acc_chem_type, | ||
HBSeqSep | seq_sep_type | ||
) |
References hbacc_MAX, and seq_sep_MAX.
Real core::scoring::hbonds::hb_eval_type_weight | ( | HBEvalType const & | hbe_type, |
EnergyMap const & | weights, | ||
bool const | intra_res, | ||
bool const | put_intra_into_total | ||
) |
References get_hbond_weight_type(), core::scoring::hbond, core::scoring::hbond_bb_sc, core::scoring::hbond_intra, core::scoring::hbond_lr_bb, core::scoring::hbond_lr_bb_sc, core::scoring::hbond_sc, core::scoring::hbond_sr_bb, core::scoring::hbond_sr_bb_sc, hbw_LR_BB, hbw_LR_BB_SC, hbw_NONE, hbw_SC, hbw_SR_BB, hbw_SR_BB_SC, and tr().
Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy(), core::scoring::methods::FreeDOF_Energy::get_hbond_energy(), core::scoring::hbonds::HBondEnergy::hbond_derivs_1way(), and protocols::features::HBondFeatures::insert_hbond_row().
bool core::scoring::hbonds::hbe_is_BB_type | ( | HBEvalType | hbe | ) |
References hbe_dAHXaAHX, hbe_dAHXaCXA, hbe_dAHXaCXL, hbe_dAHXaH2O, hbe_dAHXaHXL, hbe_dAHXaIMD, hbe_dAHXaIME, hbe_dAHXaPBAsepother, hbe_dAHXaPBAsepPM1, hbe_dAHXaPCA_DNA, hbe_dAHXaPCA_RNAsepother, hbe_dAHXaPCA_RNAsepPM1, hbe_dAHXaPES_DNA, hbe_dAHXaPES_RNAsepother, hbe_dAHXaPES_RNAsepPM1, hbe_dAHXaRRI_DNA, hbe_dAHXaRRI_RNAsepother, hbe_dAHXaRRI_RNAsepPM1, hbe_dAMOaAHX, hbe_dAMOaCXA, hbe_dAMOaCXL, hbe_dAMOaH2O, hbe_dAMOaHXL, hbe_dAMOaIMD, hbe_dAMOaIME, hbe_dAMOaPBAsepother, hbe_dAMOaPBAsepPM1, hbe_dAMOaPCA_DNA, hbe_dAMOaPCA_RNAsepother, hbe_dAMOaPCA_RNAsepPM1, hbe_dAMOaPES_DNA, hbe_dAMOaPES_RNAsepother, hbe_dAMOaPES_RNAsepPM1, hbe_dAMOaRRI_DNA, hbe_dAMOaRRI_RNAsepother, hbe_dAMOaRRI_RNAsepPM1, hbe_dCXAaAHX, hbe_dCXAaCXA, hbe_dCXAaCXL, hbe_dCXAaH2O, hbe_dCXAaHXL, hbe_dCXAaIMD, hbe_dCXAaIME, hbe_dCXAaPBAsepother, hbe_dCXAaPBAsepPM1, hbe_dCXAaPCA_DNA, hbe_dCXAaPCA_RNAsepother, hbe_dCXAaPCA_RNAsepPM1, hbe_dCXAaPES_DNA, hbe_dCXAaPES_RNAsepother, hbe_dCXAaPES_RNAsepPM1, hbe_dCXAaRRI_DNA, hbe_dCXAaRRI_RNAsepother, hbe_dCXAaRRI_RNAsepPM1, hbe_dGDEaAHX, hbe_dGDEaCXA, hbe_dGDEaCXL, hbe_dGDEaH2O, hbe_dGDEaHXL, hbe_dGDEaIMD, hbe_dGDEaIME, hbe_dGDEaPBAsepother, hbe_dGDEaPBAsepPM1, hbe_dGDEaPCA_DNA, hbe_dGDEaPCA_RNAsepother, hbe_dGDEaPCA_RNAsepPM1, hbe_dGDEaPES_DNA, hbe_dGDEaPES_RNAsepother, hbe_dGDEaPES_RNAsepPM1, hbe_dGDEaRRI_DNA, hbe_dGDEaRRI_RNAsepother, hbe_dGDEaRRI_RNAsepPM1, hbe_dGDHaAHX, hbe_dGDHaCXA, hbe_dGDHaCXL, hbe_dGDHaH2O, hbe_dGDHaHXL, hbe_dGDHaIMD, hbe_dGDHaIME, hbe_dGDHaPBAsepother, hbe_dGDHaPBAsepPM1, hbe_dGDHaPCA_DNA, hbe_dGDHaPCA_RNAsepother, hbe_dGDHaPCA_RNAsepPM1, hbe_dGDHaPES_DNA, hbe_dGDHaPES_RNAsepother, hbe_dGDHaPES_RNAsepPM1, hbe_dGDHaRRI_DNA, hbe_dGDHaRRI_RNAsepother, hbe_dGDHaRRI_RNAsepPM1, hbe_dH2OaAHX, hbe_dH2OaCXA, hbe_dH2OaCXL, hbe_dH2OaH2O, hbe_dH2OaHXL, hbe_dH2OaIMD, hbe_dH2OaIME, hbe_dH2OaPBA, hbe_dH2OaPCA_DNA, hbe_dH2OaPCA_RNA, hbe_dH2OaPES_DNA, hbe_dH2OaPES_RNA, hbe_dH2OaRRI_DNA, hbe_dH2OaRRI_RNA, hbe_dHXLaAHX, hbe_dHXLaCXA, hbe_dHXLaCXL, hbe_dHXLaH2O, hbe_dHXLaHXL, hbe_dHXLaIMD, hbe_dHXLaIME, hbe_dHXLaPBAsepother, hbe_dHXLaPBAsepPM1, hbe_dHXLaPCA_DNA, hbe_dHXLaPCA_RNAsepother, hbe_dHXLaPCA_RNAsepPM1, hbe_dHXLaPES_DNA, hbe_dHXLaPES_RNAsepother, hbe_dHXLaPES_RNAsepPM1, hbe_dHXLaRRI_DNA, hbe_dHXLaRRI_RNAsepother, hbe_dHXLaRRI_RNAsepPM1, hbe_dIMDaAHX, hbe_dIMDaCXA, hbe_dIMDaCXL, hbe_dIMDaH2O, hbe_dIMDaHXL, hbe_dIMDaIMD, hbe_dIMDaIME, hbe_dIMDaPBAsepother, hbe_dIMDaPBAsepPM1, hbe_dIMDaPCA_DNA, hbe_dIMDaPCA_RNAsepother, hbe_dIMDaPCA_RNAsepPM1, hbe_dIMDaPES_DNA, hbe_dIMDaPES_RNAsepother, hbe_dIMDaPES_RNAsepPM1, hbe_dIMDaRRI_DNA, hbe_dIMDaRRI_RNAsepother, hbe_dIMDaRRI_RNAsepPM1, hbe_dIMEaAHX, hbe_dIMEaCXA, hbe_dIMEaCXL, hbe_dIMEaH2O, hbe_dIMEaHXL, hbe_dIMEaIMD, hbe_dIMEaIME, hbe_dIMEaPBAsepother, hbe_dIMEaPBAsepPM1, hbe_dIMEaPCA_DNA, hbe_dIMEaPCA_RNAsepother, hbe_dIMEaPCA_RNAsepPM1, hbe_dIMEaPES_DNA, hbe_dIMEaPES_RNAsepother, hbe_dIMEaPES_RNAsepPM1, hbe_dIMEaRRI_DNA, hbe_dIMEaRRI_RNAsepother, hbe_dIMEaRRI_RNAsepPM1, hbe_dINDaAHX, hbe_dINDaCXA, hbe_dINDaCXL, hbe_dINDaH2O, hbe_dINDaHXL, hbe_dINDaIMD, hbe_dINDaIME, hbe_dINDaPBAsepother, hbe_dINDaPBAsepPM1, hbe_dINDaPCA_DNA, hbe_dINDaPCA_RNAsepother, hbe_dINDaPCA_RNAsepPM1, hbe_dINDaPES_DNA, hbe_dINDaPES_RNAsepother, hbe_dINDaPES_RNAsepPM1, hbe_dINDaRRI_DNA, hbe_dINDaRRI_RNAsepother, hbe_dINDaRRI_RNAsepPM1, hbe_dPBAaAHXsepother, hbe_dPBAaAHXsepPM1, hbe_dPBAaCXAsepother, hbe_dPBAaCXAsepPM1, hbe_dPBAaCXLsepother, hbe_dPBAaCXLsepPM1, hbe_dPBAaH2O, hbe_dPBAaHXLsepother, hbe_dPBAaHXLsepPM1, hbe_dPBAaIMDsepother, hbe_dPBAaIMDsepPM1, hbe_dPBAaIMEsepother, hbe_dPBAaIMEsepPM1, hbe_dPBAaPBAsepM2turn, hbe_dPBAaPBAsepM3turn, hbe_dPBAaPBAsepM4helix, hbe_dPBAaPBAsepother, hbe_dPBAaPBAsepP2turn, hbe_dPBAaPBAsepP3turn, hbe_dPBAaPBAsepP4helix, hbe_dPBAaPBAsepPM1, hbe_dPBAaPCA_DNAsepother, hbe_dPBAaPCA_DNAsepPM1, hbe_dPBAaPCA_RNAsepother, hbe_dPBAaPCA_RNAsepPM1, hbe_dPBAaPES_DNAsepother, hbe_dPBAaPES_DNAsepPM1, hbe_dPBAaPES_RNAsepother, hbe_dPBAaPES_RNAsepPM1, hbe_dPBAaRRI_DNAsepother, hbe_dPBAaRRI_DNAsepPM1, hbe_dPBAaRRI_RNAsepother, hbe_dPBAaRRI_RNAsepPM1, hbe_GENERIC_RINGBB_LR, hbe_GENERIC_RINGBB_SR, hbe_GENERIC_RINGBSC_LR, hbe_GENERIC_RINGBSC_SR, hbe_GENERIC_RINGSCSC_LR, hbe_GENERIC_RINGSCSC_SR, hbe_GENERIC_SP2BB_LR, hbe_GENERIC_SP2BB_SR, hbe_GENERIC_SP2BSC_LR, hbe_GENERIC_SP2BSC_SR, hbe_GENERIC_SP2SCSC_LR, hbe_GENERIC_SP2SCSC_SR, hbe_GENERIC_SP3BB_LR, hbe_GENERIC_SP3BB_SR, hbe_GENERIC_SP3BSC_LR, hbe_GENERIC_SP3BSC_SR, hbe_GENERIC_SP3SCSC_LR, hbe_GENERIC_SP3SCSC_SR, hbe_NONE, hbe_UNKNOWN, and TR().
Referenced by hbe_is_SC_type().
bool core::scoring::hbonds::hbe_is_SC_type | ( | HBEvalType | hbe | ) |
References hbe_is_BB_type().
Referenced by get_environment_dependent_weight().
void core::scoring::hbonds::HBEval_lookup_initializer | ( | ObjexxFCL::FArray3D< HBEvalType > & | hbe | ) |
References hbacc_AHX, hbacc_CXA, hbacc_CXL, hbacc_GENERIC_RINGBB, hbacc_GENERIC_RINGSC, hbacc_GENERIC_SP2BB, hbacc_GENERIC_SP2SC, hbacc_GENERIC_SP3BB, hbacc_GENERIC_SP3SC, hbacc_H2O, hbacc_HXL, hbacc_IMD, hbacc_IME, hbacc_NONE, hbacc_PBA, hbacc_PCA_DNA, hbacc_PCA_RNA, hbacc_PES_DNA, hbacc_PES_RNA, hbacc_RRI_DNA, hbacc_RRI_RNA, hbdon_AHX, hbdon_AMO, hbdon_CXA, hbdon_GDE, hbdon_GDH, hbdon_GENERIC_BB, hbdon_GENERIC_SC, hbdon_H2O, hbdon_HXL, hbdon_IMD, hbdon_IME, hbdon_IND, hbdon_NONE, hbdon_PBA, hbe_dAHXaAHX, hbe_dAHXaCXA, hbe_dAHXaCXL, hbe_dAHXaH2O, hbe_dAHXaHXL, hbe_dAHXaIMD, hbe_dAHXaIME, hbe_dAHXaPBAsepother, hbe_dAHXaPBAsepPM1, hbe_dAHXaPCA_DNA, hbe_dAHXaPCA_RNAsepother, hbe_dAHXaPCA_RNAsepPM1, hbe_dAHXaPES_DNA, hbe_dAHXaPES_RNAsepother, hbe_dAHXaPES_RNAsepPM1, hbe_dAHXaRRI_DNA, hbe_dAHXaRRI_RNAsepother, hbe_dAHXaRRI_RNAsepPM1, hbe_dAMOaAHX, hbe_dAMOaCXA, hbe_dAMOaCXL, hbe_dAMOaH2O, hbe_dAMOaHXL, hbe_dAMOaIMD, hbe_dAMOaIME, hbe_dAMOaPBAsepother, hbe_dAMOaPBAsepPM1, hbe_dAMOaPCA_DNA, hbe_dAMOaPCA_RNAsepother, hbe_dAMOaPCA_RNAsepPM1, hbe_dAMOaPES_DNA, hbe_dAMOaPES_RNAsepother, hbe_dAMOaPES_RNAsepPM1, hbe_dAMOaRRI_DNA, hbe_dAMOaRRI_RNAsepother, hbe_dAMOaRRI_RNAsepPM1, hbe_dCXAaAHX, hbe_dCXAaCXA, hbe_dCXAaCXL, hbe_dCXAaH2O, hbe_dCXAaHXL, hbe_dCXAaIMD, hbe_dCXAaIME, hbe_dCXAaPBAsepother, hbe_dCXAaPBAsepPM1, hbe_dCXAaPCA_DNA, hbe_dCXAaPCA_RNAsepother, hbe_dCXAaPCA_RNAsepPM1, hbe_dCXAaPES_DNA, hbe_dCXAaPES_RNAsepother, hbe_dCXAaPES_RNAsepPM1, hbe_dCXAaRRI_DNA, hbe_dCXAaRRI_RNAsepother, hbe_dCXAaRRI_RNAsepPM1, hbe_dGDEaAHX, hbe_dGDEaCXA, hbe_dGDEaCXL, hbe_dGDEaH2O, hbe_dGDEaHXL, hbe_dGDEaIMD, hbe_dGDEaIME, hbe_dGDEaPBAsepother, hbe_dGDEaPBAsepPM1, hbe_dGDEaPCA_DNA, hbe_dGDEaPCA_RNAsepother, hbe_dGDEaPCA_RNAsepPM1, hbe_dGDEaPES_DNA, hbe_dGDEaPES_RNAsepother, hbe_dGDEaPES_RNAsepPM1, hbe_dGDEaRRI_DNA, hbe_dGDEaRRI_RNAsepother, hbe_dGDEaRRI_RNAsepPM1, hbe_dGDHaAHX, hbe_dGDHaCXA, hbe_dGDHaCXL, hbe_dGDHaH2O, hbe_dGDHaHXL, hbe_dGDHaIMD, hbe_dGDHaIME, hbe_dGDHaPBAsepother, hbe_dGDHaPBAsepPM1, hbe_dGDHaPCA_DNA, hbe_dGDHaPCA_RNAsepother, hbe_dGDHaPCA_RNAsepPM1, hbe_dGDHaPES_DNA, hbe_dGDHaPES_RNAsepother, hbe_dGDHaPES_RNAsepPM1, hbe_dGDHaRRI_DNA, hbe_dGDHaRRI_RNAsepother, hbe_dGDHaRRI_RNAsepPM1, hbe_dH2OaAHX, hbe_dH2OaCXA, hbe_dH2OaCXL, hbe_dH2OaH2O, hbe_dH2OaHXL, hbe_dH2OaIMD, hbe_dH2OaIME, hbe_dH2OaPBA, hbe_dH2OaPCA_DNA, hbe_dH2OaPCA_RNA, hbe_dH2OaPES_DNA, hbe_dH2OaPES_RNA, hbe_dH2OaRRI_DNA, hbe_dH2OaRRI_RNA, hbe_dHXLaAHX, hbe_dHXLaCXA, hbe_dHXLaCXL, hbe_dHXLaH2O, hbe_dHXLaHXL, hbe_dHXLaIMD, hbe_dHXLaIME, hbe_dHXLaPBAsepother, hbe_dHXLaPBAsepPM1, hbe_dHXLaPCA_DNA, hbe_dHXLaPCA_RNAsepother, hbe_dHXLaPCA_RNAsepPM1, hbe_dHXLaPES_DNA, hbe_dHXLaPES_RNAsepother, hbe_dHXLaPES_RNAsepPM1, hbe_dHXLaRRI_DNA, hbe_dHXLaRRI_RNAsepother, hbe_dHXLaRRI_RNAsepPM1, hbe_dIMDaAHX, hbe_dIMDaCXA, hbe_dIMDaCXL, hbe_dIMDaH2O, hbe_dIMDaHXL, hbe_dIMDaIMD, hbe_dIMDaIME, hbe_dIMDaPBAsepother, hbe_dIMDaPBAsepPM1, hbe_dIMDaPCA_DNA, hbe_dIMDaPCA_RNAsepother, hbe_dIMDaPCA_RNAsepPM1, hbe_dIMDaPES_DNA, hbe_dIMDaPES_RNAsepother, hbe_dIMDaPES_RNAsepPM1, hbe_dIMDaRRI_DNA, hbe_dIMDaRRI_RNAsepother, hbe_dIMDaRRI_RNAsepPM1, hbe_dIMEaAHX, hbe_dIMEaCXA, hbe_dIMEaCXL, hbe_dIMEaH2O, hbe_dIMEaHXL, hbe_dIMEaIMD, hbe_dIMEaIME, hbe_dIMEaPBAsepother, hbe_dIMEaPBAsepPM1, hbe_dIMEaPCA_DNA, hbe_dIMEaPCA_RNAsepother, hbe_dIMEaPCA_RNAsepPM1, hbe_dIMEaPES_DNA, hbe_dIMEaPES_RNAsepother, hbe_dIMEaPES_RNAsepPM1, hbe_dIMEaRRI_DNA, hbe_dIMEaRRI_RNAsepother, hbe_dIMEaRRI_RNAsepPM1, hbe_dINDaAHX, hbe_dINDaCXA, hbe_dINDaCXL, hbe_dINDaH2O, hbe_dINDaHXL, hbe_dINDaIMD, hbe_dINDaIME, hbe_dINDaPBAsepother, hbe_dINDaPBAsepPM1, hbe_dINDaPCA_DNA, hbe_dINDaPCA_RNAsepother, hbe_dINDaPCA_RNAsepPM1, hbe_dINDaPES_DNA, hbe_dINDaPES_RNAsepother, hbe_dINDaPES_RNAsepPM1, hbe_dINDaRRI_DNA, hbe_dINDaRRI_RNAsepother, hbe_dINDaRRI_RNAsepPM1, hbe_dPBAaAHXsepother, hbe_dPBAaAHXsepPM1, hbe_dPBAaCXAsepother, hbe_dPBAaCXAsepPM1, hbe_dPBAaCXLsepother, hbe_dPBAaCXLsepPM1, hbe_dPBAaH2O, hbe_dPBAaHXLsepother, hbe_dPBAaHXLsepPM1, hbe_dPBAaIMDsepother, hbe_dPBAaIMDsepPM1, hbe_dPBAaIMEsepother, hbe_dPBAaIMEsepPM1, hbe_dPBAaPBAsepM2turn, hbe_dPBAaPBAsepM3turn, hbe_dPBAaPBAsepM4helix, hbe_dPBAaPBAsepother, hbe_dPBAaPBAsepP2turn, hbe_dPBAaPBAsepP3turn, hbe_dPBAaPBAsepP4helix, hbe_dPBAaPBAsepPM1, hbe_dPBAaPCA_DNAsepother, hbe_dPBAaPCA_DNAsepPM1, hbe_dPBAaPCA_RNAsepother, hbe_dPBAaPCA_RNAsepPM1, hbe_dPBAaPES_DNAsepother, hbe_dPBAaPES_DNAsepPM1, hbe_dPBAaPES_RNAsepother, hbe_dPBAaPES_RNAsepPM1, hbe_dPBAaRRI_DNAsepother, hbe_dPBAaRRI_DNAsepPM1, hbe_dPBAaRRI_RNAsepother, hbe_dPBAaRRI_RNAsepPM1, hbe_GENERIC_RINGBB_LR, hbe_GENERIC_RINGBB_SR, hbe_GENERIC_RINGBSC_LR, hbe_GENERIC_RINGBSC_SR, hbe_GENERIC_RINGSCSC_LR, hbe_GENERIC_RINGSCSC_SR, hbe_GENERIC_SP2BB_LR, hbe_GENERIC_SP2BB_SR, hbe_GENERIC_SP2BSC_LR, hbe_GENERIC_SP2BSC_SR, hbe_GENERIC_SP2SCSC_LR, hbe_GENERIC_SP2SCSC_SR, hbe_GENERIC_SP3BB_LR, hbe_GENERIC_SP3BB_SR, hbe_GENERIC_SP3BSC_LR, hbe_GENERIC_SP3BSC_SR, hbe_GENERIC_SP3SCSC_LR, hbe_GENERIC_SP3SCSC_SR, hbe_NONE, hbe_UNKNOWN, seq_sep_M2, seq_sep_M3, seq_sep_M4, seq_sep_other, seq_sep_P2, seq_sep_P3, seq_sep_P4, seq_sep_PM1, and string_to_hb_eval_type().
Referenced by initialize_HBEval_lookup().
void core::scoring::hbonds::hbond_compute_energy | ( | HBondDatabase const & | database, |
HBondOptions const & | hbondoptions, | ||
HBEvalTuple | hbt, | ||
Real const | AHdis, | ||
Real const | xD, | ||
Real const | xH, | ||
Real const | chi, | ||
Real & | energy, | ||
bool & | apply_chi_torsion_penalty, | ||
HBGeoDimType & | AHD_geometric_dimension, | ||
Real & | dE_dr, | ||
Real & | dE_dxD, | ||
Real & | dE_dxH, | ||
Real & | dE_dBAH, | ||
Real & | dE_dchi | ||
) |
References core::scoring::hbonds::HBondDatabase::acc_strength(), core::scoring::hbonds::HBEvalTuple::acc_type(), core::scoring::hbonds::HBondDatabase::AHdist_long_fade_lookup(), core::scoring::hbonds::HBondDatabase::AHdist_poly_lookup(), core::scoring::hbonds::HBondDatabase::AHdist_short_fade_lookup(), bah_chi_compute_energy_sp2(), bah_chi_compute_energy_sp3(), core::scoring::hbonds::HBondDatabase::cosAHD_fade_lookup(), core::scoring::hbonds::HBondDatabase::cosAHD_long_poly_lookup(), core::scoring::hbonds::HBondDatabase::cosAHD_short_poly_lookup(), core::scoring::hbonds::HBondDatabase::cosBAH_fade_lookup(), core::scoring::hbonds::HBondDatabase::cosBAH_long_poly_lookup(), core::scoring::hbonds::HBondDatabase::cosBAH_short_poly_lookup(), core::scoring::hbonds::HBondDatabase::don_strength(), core::scoring::hbonds::HBEvalTuple::don_type(), DUMMY_DERIV(), core::scoring::hbonds::HBEvalTuple::eval_type(), fade_energy(), core::scoring::hbonds::HBondOptions::fade_energy(), get_hbe_acc_hybrid(), hbacc_AHX, hbacc_HXL, hbe_UNKNOWN, hbgd_AHD, hbgd_cosAHD, core::scoring::hbonds::HBondOptions::hbond_energy_shift(), MAX_HB_ENERGY, MAX_R, MAX_xD, MAX_xH, core::scoring::hbonds::HBondOptions::measure_sp3acc_BAH_from_hvy(), MIN_R, MIN_xD, MIN_xH, core::chemical::element::Pr, core::scoring::hbonds::HBondOptions::sp2_BAH180_rise(), core::chemical::SP2_HYBRID, core::scoring::hbonds::HBondOptions::sp2_outer_width(), tr(), and core::scoring::hbonds::HBondOptions::use_sp2_chi_penalty().
Referenced by core::scoring::geometric_solvation::WaterWeightGridSet::fill_water_grid(), hb_energy_deriv_u2(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::toolbox::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_hbgeom_score().
HBEvalTuple core::scoring::hbonds::hbond_evaluation_type | ( | hbtrie::HBAtom const & | datm, |
int const & | don_rsd, | ||
hbtrie::HBAtom const & | aatm, | ||
int const & | acc_rsd | ||
) |
Warning if you use this interface you are responsible for testing if the residues are on different chains!
References get_seq_sep(), core::scoring::hbonds::hbtrie::HBAtom::hb_acc_chem_type(), and core::scoring::hbonds::hbtrie::HBAtom::hb_don_chem_type().
Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy().
HBEvalTuple core::scoring::hbonds::hbond_evaluation_type | ( | int const | datm, |
conformation::Residue const & | don_rsd, | ||
int const | aatm, | ||
conformation::Residue const & | acc_rsd | ||
) |
void core::scoring::hbonds::identify_hbonds_1way | ( | HBondDatabase const & | database, |
conformation::Residue const & | don_rsd, | ||
conformation::Residue const & | acc_rsd, | ||
Size const | don_nb, | ||
Size const | acc_nb, | ||
bool const | evaluate_derivative, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc, | ||
HBondSet & | hbond_set, | ||
Real | ssdep_weight_factor | ||
) |
identify_hbonds_1way is overloaded to either add HBond objects to an HBondSet or to accumulate energy into a EnergyMap object. This is done for performance reasons. The allocation of the temporary HBondSet on the heap causes a substatial slow down.
References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::scoring::hbonds::HBondSet::append_hbond(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_is_backbone(), core::scoring::hbonds::HBEvalTuple::eval_type(), get_environment_dependent_weight(), get_hbond_weight_type(), hb_energy_deriv(), core::scoring::hbonds::HBondSet::hbond_options(), hbw_SR_BB, core::conformation::Residue::Hpos_polar(), MAX_HB_ENERGY, MAX_R2, core::conformation::Residue::seqpos(), core::scoring::hbonds::HBondOptions::use_hb_env_dep(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by core::scoring::hbonds::HBondEnergy::backbone_backbone_energy(), core::scoring::hbonds::HBondEnergy::backbone_sidechain_energy(), protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::compute_Hbonds_for_residue(), protocols::pockets::GenPharmacophore::extract_Hbond_atoms_from_protein_rna_complex(), hbonded(), hbonded_atom(), core::scoring::hbonds::HBondEnergy::residue_pair_energy(), core::scoring::hbonds::HBondEnergy::residue_pair_energy_ext(), and core::scoring::hbonds::HBondEnergy::sidechain_sidechain_energy().
void core::scoring::hbonds::identify_hbonds_1way | ( | HBondDatabase const & | database, |
conformation::Residue const & | don_rsd, | ||
conformation::Residue const & | acc_rsd, | ||
Size const | don_nb, | ||
Size const | acc_nb, | ||
bool const | evaluate_derivative, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc, | ||
HBondOptions const & | options, | ||
EnergyMap & | emap, | ||
Real | ssdep_weight_factor | ||
) |
References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_is_backbone(), core::scoring::hbonds::HBEvalTuple::eval_type(), get_environment_dependent_weight(), get_hbond_weight_type(), hb_energy_deriv(), core::scoring::hbond, core::scoring::hbond_bb_sc, core::scoring::hbond_lr_bb, core::scoring::hbond_lr_bb_sc, core::scoring::hbond_sc, core::scoring::hbond_sr_bb, core::scoring::hbond_sr_bb_sc, hbw_LR_BB, hbw_LR_BB_SC, hbw_NONE, hbw_SC, hbw_SR_BB, hbw_SR_BB_SC, core::conformation::Residue::Hpos_polar(), MAX_HB_ENERGY, MAX_R2, core::conformation::Residue::seqpos(), tr(), core::scoring::hbonds::HBondOptions::use_hb_env_dep(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
void core::scoring::hbonds::identify_hbonds_1way | ( | HBondDatabase const & | database, |
conformation::Residue const & | don_rsd, | ||
conformation::Residue const & | acc_rsd, | ||
Size const | don_nb, | ||
Size const | acc_nb, | ||
bool const | evaluate_derivative, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc, | ||
HBondOptions const & | options, | ||
EnergyMap & | emap, | ||
boost::unordered_map< core::Size, core::Size > & | num_hbonds, | ||
Real | ssdep_weight_factor | ||
) |
References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_is_backbone(), core::scoring::hbonds::HBEvalTuple::eval_type(), get_environment_dependent_weight(), get_hbond_weight_type(), hb_energy_deriv(), core::scoring::hbond, core::scoring::hbond_bb_sc, core::scoring::hbond_lr_bb, core::scoring::hbond_lr_bb_sc, core::scoring::hbond_sc, core::scoring::hbond_sr_bb, core::scoring::hbond_sr_bb_sc, hbw_LR_BB, hbw_LR_BB_SC, hbw_NONE, hbw_SC, hbw_SR_BB, hbw_SR_BB_SC, core::conformation::Residue::Hpos_polar(), MAX_HB_ENERGY, MAX_R2, core::conformation::Residue::seqpos(), tr(), core::scoring::hbonds::HBondOptions::use_hb_env_dep(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by fill_hbond_set().
void core::scoring::hbonds::identify_hbonds_1way_AHdist | ( | HBondDatabase const & | database, |
conformation::Residue const & | don_rsd, | ||
conformation::Residue const & | acc_rsd, | ||
Size const | don_nb, | ||
Size const | acc_nb, | ||
Real const | AHdist_threshold, | ||
HBondSet & | hbond_set | ||
) |
References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::scoring::hbonds::HBondSet::append_hbond(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), DUMMY_DERIVS, get_environment_dependent_weight(), hb_energy_deriv(), core::scoring::hbonds::HBondSet::hbond_options(), core::conformation::Residue::Hpos_polar(), core::scoring::hbonds::HBondOptions::use_hb_env_dep(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by fill_hbond_set_by_AHdist_threshold().
void core::scoring::hbonds::identify_hbonds_1way_membrane | ( | HBondDatabase const & | database, |
conformation::Residue const & | don_rsd, | ||
conformation::Residue const & | acc_rsd, | ||
Size const | don_nb, | ||
Size const | acc_nb, | ||
bool const | evaluate_derivative, | ||
bool const | exclude_don_bb, | ||
bool const | exclude_don_bsc, | ||
bool const | exclude_acc_scb, | ||
bool const | exclude_acc_sc, | ||
HBondSet & | hbond_set, | ||
pose::Pose const & | pose | ||
) |
Identify Membrane Hydrogen Bonds (Env)
Corrects for strength of hydrogen bonding in the membrane (depth-dependent). This version of the method switches between the previous membrane code (MembraneEmbed cached to the pose) and updated RosettaMP Framework (2015).
References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::scoring::hbonds::HBondSet::append_hbond(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_is_backbone(), get_membrane_depth_dependent_weight(), hb_energy_deriv(), core::scoring::hbonds::HBondSet::hbond_options(), core::conformation::Residue::Hpos_polar(), MAX_HB_ENERGY, MAX_R2, core::conformation::Residue::seqpos(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by core::scoring::hbonds::HBondEnergy::backbone_backbone_energy(), core::scoring::hbonds::HBondEnergy::backbone_sidechain_energy(), core::scoring::hbonds::HBondEnergy::residue_pair_energy(), core::scoring::hbonds::HBondEnergy::residue_pair_energy_ext(), and core::scoring::hbonds::HBondEnergy::sidechain_sidechain_energy().
void core::scoring::hbonds::identify_hbonds_1way_membrane | ( | HBondDatabase const & | database, |
conformation::Residue const & | don_rsd, | ||
conformation::Residue const & | acc_rsd, | ||
Size const | don_nb, | ||
Size const | acc_nb, | ||
bool const | evaluate_derivative, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc, | ||
HBondOptions const & | options, | ||
EnergyMap & | emap, | ||
pose::Pose const & | pose | ||
) |
References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_is_backbone(), core::scoring::hbonds::HBEvalTuple::eval_type(), get_hbond_weight_type(), get_membrane_depth_dependent_weight(), hb_energy_deriv(), core::scoring::hbond, core::scoring::hbond_bb_sc, core::scoring::hbond_lr_bb, core::scoring::hbond_lr_bb_sc, core::scoring::hbond_sc, core::scoring::hbond_sr_bb, core::scoring::hbond_sr_bb_sc, hbw_LR_BB, hbw_LR_BB_SC, hbw_NONE, hbw_SC, hbw_SR_BB, hbw_SR_BB_SC, core::conformation::Residue::Hpos_polar(), MAX_HB_ENERGY, MAX_R2, core::conformation::Residue::seqpos(), tr(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by fill_hbond_set().
void core::scoring::hbonds::identify_intra_res_hbonds | ( | HBondDatabase const & | database, |
conformation::Residue const & | rsd, | ||
Size const | rsd_nb, | ||
bool const | evaluate_derivative, | ||
HBondSet & | hbond_set, | ||
bool const | exclude_bb, | ||
bool const | exclude_bsc, | ||
bool const | exclude_scb, | ||
bool const | exclude_sc | ||
) |
References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::scoring::hbonds::HBondSet::append_hbond(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_is_backbone(), calculate_intra_res_hbonds(), get_environment_dependent_weight(), hb_energy_deriv(), core::scoring::hbonds::HBondSet::hbond_options(), core::conformation::Residue::Hpos_polar(), MAX_HB_ENERGY, MAX_R2, core::conformation::Residue::path_distance(), core::scoring::hbonds::HBondOptions::use_hb_env_dep(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by core::scoring::hbonds::HBondEnergy::eval_intrares_energy().
void core::scoring::hbonds::identify_intra_res_hbonds | ( | HBondDatabase const & | database, |
conformation::Residue const & | rsd, | ||
Size const | rsd_nb, | ||
HBondOptions const & | options, | ||
EnergyMap & | emap | ||
) |
References calculate_intra_res_hbonds(), core::scoring::hbonds::HBond::energy(), core::scoring::hbond, core::scoring::hbonds::HBondSet::hbond(), core::scoring::hbond_intra, core::scoring::hbonds::HBondSet::nhbonds(), core::scoring::hbonds::HBondOptions::put_intra_into_total(), and core::scoring::hbonds::HBond::weight().
Referenced by fill_intra_res_hbond_set().
void core::scoring::hbonds::initialize_HBEval_lookup | ( | ) |
makes it explicit that the HBEval lookup table is initialized somewhere
References hbacc_MAX, hbdon_MAX, HBEval_lookup, HBEval_lookup_initializer(), and seq_sep_MAX.
Referenced by core::scoring::hbonds::HBondDatabase::initialize_HBEval().
void core::scoring::hbonds::make_hbBasetoAcc_unitvector | ( | HBondOptions const & | hbondoptions, |
chemical::Hybridization const & | acc_hybrid, | ||
Vector const & | Axyz, | ||
Vector const & | Bxyz, | ||
Vector const & | B2xyz, | ||
Vector & | PBxyz, | ||
Vector & | BAunit | ||
) |
BAunit | the coordinate for the pseudo-acceptor-base atom, used in derivative evaluation |
References core::scoring::hbonds::HBondOptions::measure_sp3acc_BAH_from_hvy(), core::chemical::RING_HYBRID, core::chemical::SP2_HYBRID, core::chemical::SP3_HYBRID, and tr().
Referenced by create_acc_orientation_vector(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_acceptor_base_atm_xyz(), core::scoring::magnesium::get_cos_theta(), hb_energy_deriv(), protocols::features::HBondFeatures::insert_hbond_geom_coords(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::dna::PDBOutput::output_hbond_info().
bool core::scoring::hbonds::nonzero_hbond_weight | ( | ScoreFunction const & | scorefxn | ) |
bool core::scoring::hbonds::operator!= | ( | FadeInterval const & | a, |
FadeInterval const & | b | ||
) |
References protocols::match::upstream::b.
bool core::scoring::hbonds::operator!= | ( | HBondOptions const & | a, |
HBondOptions const & | b | ||
) |
References protocols::match::upstream::b.
std::ostream & core::scoring::hbonds::operator<< | ( | ostream & | out, |
const Polynomial_1d & | poly | ||
) |
References core::scoring::hbonds::Polynomial_1d::show().
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References core::scoring::hbonds::HBEvalTuple::show().
ostream& core::scoring::hbonds::operator<< | ( | std::ostream & | out, |
FadeInterval const & | fade_interval | ||
) |
References core::scoring::hbonds::FadeInterval::show().
std::ostream& core::scoring::hbonds::operator<< | ( | std::ostream & | out, |
const HBond & | hbond | ||
) |
References core::scoring::hbonds::HBond::show().
std::ostream& core::scoring::hbonds::operator<< | ( | std::ostream & | out, |
const HBondOptions & | options | ||
) |
References core::scoring::hbonds::HBondOptions::show().
std::ostream& core::scoring::hbonds::operator<< | ( | std::ostream & | out, |
const HBondSet & | hbond_set | ||
) |
References core::scoring::hbonds::HBondSet::show().
bool core::scoring::hbonds::operator== | ( | HBEvalTuple const & | a, |
HBEvalTuple const & | b | ||
) |
bool core::scoring::hbonds::operator== | ( | FadeInterval const & | a, |
FadeInterval const & | b | ||
) |
bool core::scoring::hbonds::operator== | ( | HBond const & | a, |
HBond const & | b | ||
) |
References core::scoring::hbonds::HBond::acc_atm_, core::scoring::hbonds::HBond::acc_atm_is_backbone_, core::scoring::hbonds::HBond::acc_atm_is_protein_backbone_, core::scoring::hbonds::HBond::acc_res_, core::scoring::hbonds::HBond::acc_res_is_dna_, core::scoring::hbonds::HBond::acc_res_is_protein_, core::scoring::hbonds::HBond::don_hatm_is_backbone_, core::scoring::hbonds::HBond::don_hatm_is_protein_backbone_, core::scoring::hbonds::HBond::don_res_, core::scoring::hbonds::HBond::don_res_is_dna_, core::scoring::hbonds::HBond::don_res_is_protein_, core::scoring::hbonds::HBond::energy_, core::scoring::hbonds::HBond::eval_tuple_, and core::scoring::hbonds::HBond::weight_.
bool core::scoring::hbonds::operator== | ( | HBondOptions const & | a, |
HBondOptions const & | b | ||
) |
References core::scoring::hbonds::HBondOptions::bb_donor_acceptor_check_, core::scoring::hbonds::HBondOptions::decompose_bb_hb_into_pair_energies_, core::scoring::hbonds::HBondOptions::exclude_DNA_DNA_, core::scoring::hbonds::HBondOptions::exclude_intra_res_protein_, core::scoring::hbonds::HBondOptions::exclude_intra_res_RNA_, core::scoring::hbonds::HBondOptions::exclude_self_hbonds_, core::scoring::hbonds::HBondOptions::fade_energy_, core::scoring::hbonds::HBondOptions::hb_env_dep_new_high_nneigh_, core::scoring::hbonds::HBondOptions::hb_env_dep_new_low_nneigh_, core::scoring::hbonds::HBondOptions::hb_env_dep_new_low_scale_, core::scoring::hbonds::HBondOptions::hbond_energy_shift_, core::scoring::hbonds::HBondOptions::ldsrbb_high_scale_, core::scoring::hbonds::HBondOptions::ldsrbb_low_scale_, core::scoring::hbonds::HBondOptions::ldsrbb_maxlength_, core::scoring::hbonds::HBondOptions::ldsrbb_minlength_, core::scoring::hbonds::HBondOptions::length_dependent_srbb_, core::scoring::hbonds::HBondOptions::Mbhbond_, core::scoring::hbonds::HBondOptions::measure_sp3acc_BAH_from_hvy_, core::scoring::hbonds::HBondOptions::mphbond_, core::scoring::hbonds::HBondOptions::params_database_tag_, core::scoring::hbonds::HBondOptions::put_intra_into_total_, core::scoring::hbonds::HBondOptions::smooth_hb_env_dep_, core::scoring::hbonds::HBondOptions::sp2_BAH180_rise_, core::scoring::hbonds::HBondOptions::sp2_outer_width_, core::scoring::hbonds::HBondOptions::use_hb_env_dep_, core::scoring::hbonds::HBondOptions::use_hb_env_dep_DNA_, core::scoring::hbonds::HBondOptions::use_hb_env_dep_new_, and core::scoring::hbonds::HBondOptions::use_sp2_chi_penalty_.
bool core::scoring::hbonds::operator== | ( | HBondSet const & | a, |
HBondSet const & | b | ||
) |
References core::scoring::hbonds::HBondSet::atom_map_, core::scoring::hbonds::HBondSet::atom_map_init_, core::scoring::hbonds::HBondSet::backbone_backbone_acceptor_, core::scoring::hbonds::HBondSet::backbone_backbone_donor_, core::scoring::hbonds::HBondSet::hbond(), core::scoring::hbonds::HBondSet::nhbonds(), core::scoring::hbonds::HBondSet::options_, and t().
HBEvalType core::scoring::hbonds::string_to_hb_eval_type | ( | std::string const & | hbe_str | ) |
converts a string into an HBEvalType
References hbe_dH2OaHXL, and hbe_GENERIC_SP3SCSC_LR.
Referenced by HBEval_lookup_initializer().
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Referenced by operator==().
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Referenced by get_hbe_acc_hybrid(), get_hbond_weight_type(), and hbe_is_BB_type().
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Referenced by get_hbond_energies(), hb_eval_type_weight(), identify_hbonds_1way(), and identify_hbonds_1way_membrane().
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Referenced by assign_abase_derivs(), hb_energy_deriv(), hbond_compute_energy(), and make_hbBasetoAcc_unitvector().
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bool core::scoring::hbonds::DUMMY_BOOL |
Real core::scoring::hbonds::DUMMY_DERIV |
HBondDerivs core::scoring::hbonds::DUMMY_DERIVS |
HBEvalTuple core::scoring::hbonds::DUMMY_HBE |
HBGeoDimType core::scoring::hbonds::DUMMY_HBGEODIMTYPE |
Size const core::scoring::hbonds::HB_EVAL_TYPE_COUNT = { (hbdon_MAX-1)*(hbacc_MAX-1)*(seq_sep_MAX-1)} |
Referenced by core::scoring::hbonds::HBondDatabase::AHdist_long_fade_lookup(), core::scoring::hbonds::HBondDatabase::AHdist_poly_lookup(), core::scoring::hbonds::HBondDatabase::AHdist_short_fade_lookup(), core::scoring::hbonds::HBondDatabase::chi_poly_lookup(), core::scoring::hbonds::HBondDatabase::cosAHD_fade_lookup(), core::scoring::hbonds::HBondDatabase::cosAHD_long_poly_lookup(), core::scoring::hbonds::HBondDatabase::cosAHD_short_poly_lookup(), core::scoring::hbonds::HBondDatabase::cosBAH_fade_lookup(), core::scoring::hbonds::HBondDatabase::cosBAH_long_poly_lookup(), core::scoring::hbonds::HBondDatabase::cosBAH_short_poly_lookup(), core::scoring::hbonds::HBondDatabase::initialize_HBEval(), and core::scoring::hbonds::HBondDatabase::weight_type_lookup().
utility::pointer::shared_ptr< ObjexxFCL::FArray3D< HBEvalType > const > core::scoring::hbonds::HBEval_lookup |
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Referenced by core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::atomic_interaction_cutoff(), core::scoring::hbonds::HBondEnergy::atomic_interaction_cutoff(), core::scoring::geometric_solvation::WaterWeightGridSet::fill_water_grid(), hbond_compute_energy(), core::scoring::hbonds::HBondEnergy::hydrogen_interaction_cutoff2(), and protocols::toolbox::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_hbgeom_score().
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Referenced by core::scoring::WaterAdductHBondPotential::get_residue_residue_h2o_hbonds_1way(), core::scoring::WaterAdductHBondPotential::h2o_hbond_score_1way(), hb_energy_deriv_u2(), core::scoring::hbonds::HBondEnergy::hbond_derivs_1way(), core::scoring::hbonds::HBondEnergy::heavyatom_hydrogenatom_energy(), identify_hbonds_1way(), identify_hbonds_1way_membrane(), identify_intra_res_hbonds(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::dna::RotamerDNAHBondFilter::operator()().
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Referenced by core::scoring::geometric_solvation::WaterWeightGridSet::fill_water_grid(), hb_energy_deriv_u2(), hbond_compute_energy(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::toolbox::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_hbgeom_score().
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Referenced by core::scoring::geometric_solvation::WaterWeightGridSet::fill_water_grid(), hb_energy_deriv_u2(), hbond_compute_energy(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::toolbox::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_hbgeom_score().
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Referenced by core::scoring::geometric_solvation::WaterWeightGridSet::fill_water_grid(), hb_energy_deriv_u2(), hbond_compute_energy(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::toolbox::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_hbgeom_score().
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Referenced by core::scoring::geometric_solvation::WaterWeightGridSet::fill_water_grid(), hb_energy_deriv_u2(), hbond_compute_energy(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), and protocols::toolbox::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_hbgeom_score().
HBondDerivs const core::scoring::hbonds::ZERO_DERIV2D = { DerivVectorPair(), DerivVectorPair(), DerivVectorPair(), DerivVectorPair(), DerivVectorPair() } |
Referenced by core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_atom_atom_geometric_solvation_for_acceptor(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_atom_atom_geometric_solvation_for_donor(), hb_energy_deriv(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().