core::scoring::etable::EtableParamsOnePair Struct Reference

EtableParamsOnePair describes all of the parameters for a particular pair of atom types necessary to evaluate the Lennard-Jones and LK solvation energies. More...

#include <Etable.hh>

Public Member Functions
	EtableParamsOnePair ()

Public Attributes
Real	maxd2
bool	hydrogen_interaction
Real	ljrep_linear_ramp_d2_cutoff
Real	lj_r6_coeff
Real	lj_r12_coeff
Real	lj_switch_intercept
Real	lj_switch_slope
Real	lj_minimum
Real	lj_val_at_minimum
Real	ljatr_cubic_poly_xlo
Real	ljatr_cubic_poly_xhi
numeric::CubicPolynomial	ljatr_cubic_poly_parameters
ExtraQuadraticRepulsion	ljrep_extra_repulsion
bool	ljrep_from_negcrossing
Real	lk_coeff1
Real	lk_coeff2
Real	lk_min_dis2sigma_value
Real	fasol_cubic_poly_close_start
Real	fasol_cubic_poly_close_end
numeric::CubicPolynomial	fasol_cubic_poly_close
Real	fasol_cubic_poly_close_flat
numeric::CubicPolynomial	fasol_cubic_poly_far
numeric::CubicPolynomial	fasol_cubic_poly1_close
Real	fasol_cubic_poly1_close_flat
numeric::CubicPolynomial	fasol_cubic_poly1_far
numeric::CubicPolynomial	fasol_cubic_poly2_close
Real	fasol_cubic_poly2_close_flat
numeric::CubicPolynomial	fasol_cubic_poly2_far
Real	ljatr_final_weight
Real	fasol_final_weight

Detailed Description

EtableParamsOnePair describes all of the parameters for a particular pair of atom types necessary to evaluate the Lennard-Jones and LK solvation energies.

Constructor & Destructor Documentation

core::scoring::etable::EtableParamsOnePair::EtableParamsOnePair ( )

inline

Member Data Documentation

numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly1_close

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly1_close_flat

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly1_far

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly2_close

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly2_close_flat

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly2_far

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close_end

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close_flat

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close_start

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_far

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::fasol_final_weight

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), core::scoring::etable::Etable::modify_pot_one_pair(), and core::scoring::etable::Etable::zero_hydrogen_and_water_ljatr_one_pair().

bool core::scoring::etable::EtableParamsOnePair::hydrogen_interaction

Referenced by core::scoring::etable::Etable::zero_hydrogen_and_water_ljatr_one_pair().

Real core::scoring::etable::EtableParamsOnePair::lj_minimum

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), core::scoring::etable::Etable::modify_pot_one_pair(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::lj_r12_coeff

Referenced by core::scoring::etable::Etable::analytic_lj_generic_form(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::lj_r6_coeff

Referenced by core::scoring::etable::Etable::analytic_lj_generic_form(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::lj_switch_intercept

Referenced by core::scoring::etable::Etable::analytic_ljrep_linearized(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::lj_switch_slope

Referenced by core::scoring::etable::Etable::analytic_ljrep_linearized(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::lj_val_at_minimum

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::ljatr_cubic_poly_parameters

Referenced by core::scoring::etable::Etable::analytic_ljatr_cubic_poly_ramp_to_zero(), core::scoring::etable::Etable::analytic_ljatr_cubic_poly_ramp_to_zero_deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::ljatr_cubic_poly_xhi

Referenced by core::scoring::etable::Etable::analytic_lj_generic_form(), core::scoring::etable::Etable::analytic_ljatr_cubic_poly_ramp_to_zero(), core::scoring::etable::Etable::analytic_ljatr_cubic_poly_ramp_to_zero_deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::ljatr_cubic_poly_xlo

Referenced by core::scoring::etable::Etable::analytic_ljatr_cubic_poly_ramp_to_zero(), core::scoring::etable::Etable::analytic_ljatr_cubic_poly_ramp_to_zero_deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::smooth_etables_one_pair().

Real core::scoring::etable::EtableParamsOnePair::ljatr_final_weight

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), core::scoring::etable::Etable::modify_pot_one_pair(), and core::scoring::etable::Etable::zero_hydrogen_and_water_ljatr_one_pair().

ExtraQuadraticRepulsion core::scoring::etable::EtableParamsOnePair::ljrep_extra_repulsion

Referenced by core::scoring::etable::Etable::modify_pot_one_pair().

bool core::scoring::etable::EtableParamsOnePair::ljrep_from_negcrossing

Referenced by core::scoring::etable::Etable::modify_pot_one_pair().

Real core::scoring::etable::EtableParamsOnePair::ljrep_linear_ramp_d2_cutoff

Referenced by core::scoring::etable::Etable::analytic_lj_generic_form(), core::scoring::etable::Etable::analytic_ljrep_linearized(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::lk_coeff1

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::lk_coeff2

Referenced by core::scoring::etable::Etable::analytic_lk_evaluation(), core::scoring::etable::Etable::analytic_lk_evaluation_individual(), protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), and core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::lk_min_dis2sigma_value

Referenced by core::scoring::etable::Etable::make_pairenergy_table().

Real core::scoring::etable::EtableParamsOnePair::maxd2

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::fast_eval_etable_split_fasol(), core::scoring::etable::Etable::make_pairenergy_table(), core::scoring::etable::Etable::modify_pot_one_pair(), and core::scoring::etable::Etable::zero_hydrogen_and_water_ljatr_one_pair().

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

• src/core/scoring/etable/Etable.hh