core::scoring::hbonds::HBondDerivs Struct Reference

#include <types.hh>

Public Member Functions
DerivVectorPair &	deriv (which_atom_in_hbond which)

Public Attributes
DerivVectorPair	don_deriv
DerivVectorPair	h_deriv
DerivVectorPair	acc_deriv
DerivVectorPair	abase_deriv
DerivVectorPair	abase2_deriv

Member Function Documentation

DerivVectorPair& core::scoring::hbonds::HBondDerivs::deriv ( which_atom_in_hbond  which )

inline

References abase2_deriv, abase_deriv, acc_deriv, don_deriv, h_deriv, core::scoring::hbonds::which_hb_aatm, core::scoring::hbonds::which_hb_abase, core::scoring::hbonds::which_hb_abase2, core::scoring::hbonds::which_hb_datm, and core::scoring::hbonds::which_hb_hatm.

Referenced by core::energy_methods::NPDHBondEnergy::eval_atom_derivative(), and core::scoring::hbonds::HBondEnergy::hbond_derivs_1way().

Member Data Documentation

DerivVectorPair core::scoring::hbonds::HBondDerivs::abase2_deriv

Referenced by deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::scoring::geometric_solvation::fill_atom_derivs_for_acceptor(), core::scoring::geometric_solvation::fill_atom_derivs_for_donor(), core::scoring::hbonds::hb_energy_deriv_u2(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().

DerivVectorPair core::scoring::hbonds::HBondDerivs::abase_deriv

Referenced by deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::scoring::geometric_solvation::fill_atom_derivs_for_acceptor(), core::scoring::geometric_solvation::fill_atom_derivs_for_donor(), core::scoring::hbonds::hb_energy_deriv_u2(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().

DerivVectorPair core::scoring::hbonds::HBondDerivs::acc_deriv

Referenced by deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::scoring::geometric_solvation::fill_atom_derivs_for_acceptor(), core::scoring::geometric_solvation::fill_atom_derivs_for_donor(), core::scoring::hbonds::hb_energy_deriv_u2(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().

DerivVectorPair core::scoring::hbonds::HBondDerivs::don_deriv

Referenced by deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::scoring::geometric_solvation::fill_atom_derivs_for_acceptor(), core::scoring::geometric_solvation::fill_atom_derivs_for_donor(), core::scoring::hbonds::hb_energy_deriv_u2(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().

DerivVectorPair core::scoring::hbonds::HBondDerivs::h_deriv

Referenced by deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::scoring::geometric_solvation::fill_atom_derivs_for_acceptor(), core::scoring::geometric_solvation::fill_atom_derivs_for_donor(), core::energy_methods::WaterAdductHBondEnergy::get_atom_h2o_hbond_derivative(), core::scoring::hbonds::hb_energy_deriv_u2(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().

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The documentation for this struct was generated from the following file:

• src/core/scoring/hbonds/types.hh