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Rosetta
2020.50
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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 |
EtableParamsOnePair describes all of the parameters for a particular pair of atom types necessary to evaluate the Lennard-Jones and LK solvation energies.
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inline |
numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly1_close |
Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly1_close_flat |
numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly1_far |
numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly2_close |
Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly2_close_flat |
numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly2_far |
numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close |
Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close_end |
Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close_flat |
Real core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_close_start |
numeric::CubicPolynomial core::scoring::etable::EtableParamsOnePair::fasol_cubic_poly_far |
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 |
Real core::scoring::etable::EtableParamsOnePair::lj_minimum |
Real core::scoring::etable::EtableParamsOnePair::lj_r12_coeff |
Real core::scoring::etable::EtableParamsOnePair::lj_r6_coeff |
Real core::scoring::etable::EtableParamsOnePair::lj_switch_intercept |
Real core::scoring::etable::EtableParamsOnePair::lj_switch_slope |
Real core::scoring::etable::EtableParamsOnePair::lj_val_at_minimum |
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 |
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 |
Real core::scoring::etable::EtableParamsOnePair::lk_coeff1 |
Real core::scoring::etable::EtableParamsOnePair::lk_coeff2 |
Real core::scoring::etable::EtableParamsOnePair::lk_min_dis2sigma_value |
Referenced by core::scoring::etable::Etable::make_pairenergy_table().
Real core::scoring::etable::EtableParamsOnePair::maxd2 |