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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 elec_dens_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

◆ ReweightableRepEnergy()

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

References reset().

Member Function Documentation

◆ reset()

void protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::reset ( void  )

◆ score()

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::score ( core::Real  farep_scale)

Member Data Documentation

◆ bonus_wtd_

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

◆ cst_wtd_

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

◆ elec_dens_wtd_

float protocols::ligand_docking::ga_ligand_dock::ReweightableRepEnergy::elec_dens_wtd_

◆ fa_atr_wtd_

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

◆ fa_elec_wtd_

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

◆ fa_rep_

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

◆ fa_sol_wtd_

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

◆ hbond_wtd_

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

◆ lk_ball_wtd_

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

◆ oneb_wtd_

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

◆ penalty_wtd_

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

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