protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy Class Reference

Rotamer data used for packing in GALigandDock. More...

#include <RotamerData.hh>

Public Member Functions
	ReweightableRepEnergy ()
float	score (core::Real farep_scale)
void	reset ()

Public Attributes
float	fa_rep_
float	fa_atr_wtd_
float	fa_sol_wtd_
float	fa_elec_wtd_
float	lk_ball_wtd_
float	hbond_wtd_
float	oneb_wtd_
float	cst_wtd_
float	penalty_wtd_
float	bonus_wtd_

Detailed Description

Rotamer data used for packing in GALigandDock.

Stores energy information of rotamers to facilitate rotamer packing

Constructor & Destructor Documentation

protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::ReweightableRepEnergy ( )

inline

References reset().

Member Function Documentation

void protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::reset

(

void

)

References bonus_wtd_, cst_wtd_, fa_atr_wtd_, fa_elec_wtd_, fa_rep_, fa_sol_wtd_, hbond_wtd_, lk_ball_wtd_, oneb_wtd_, and penalty_wtd_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GAOptimizer::initialize_rotamer_set_and_scores(), and ReweightableRepEnergy().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::score

(

core::Real

farep_scale

)

References bonus_wtd_, cst_wtd_, fa_atr_wtd_, fa_elec_wtd_, fa_rep_, fa_sol_wtd_, hbond_wtd_, lk_ball_wtd_, oneb_wtd_, and penalty_wtd_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::packer_loop(), and protocols::ligand_docking::ga_ligand_dock::GridScorer::score().

Member Data Documentation

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::bonus_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GAOptimizer::initialize_rotamer_set_and_scores(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::cst_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::fa_atr_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::fa_elec_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::fa_rep_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::fa_sol_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::hbond_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::lk_ball_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::oneb_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), reset(), and score().

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::penalty_wtd_

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), reset(), and score().

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

• src/protocols/ligand_docking/GALigandDock/RotamerData.hh
• src/protocols/ligand_docking/GALigandDock/RotamerData.cc