BALL 1.5.0
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BALL::SideChainOptimizer Class Reference

#include <BALL/DOCKING/COMMON/sideChainOptimizer.h>

Public Member Functions

 SideChainOptimizer (ScoringFunction *sf)
 
 ~SideChainOptimizer ()
 
void setFlexibleResidues (const std::set< String > &residues_IDs)
 
void optimize ()
 
void findFlexibleSideChains (std::set< Residue * > &residues, const double &dist_cutoff, const double &min_B_factor)
 

Detailed Description

Definition at line 21 of file sideChainOptimizer.h.

Constructor & Destructor Documentation

◆ SideChainOptimizer()

BALL::SideChainOptimizer::SideChainOptimizer ( ScoringFunction * sf)

◆ ~SideChainOptimizer()

BALL::SideChainOptimizer::~SideChainOptimizer ( )

Member Function Documentation

◆ findFlexibleSideChains()

void BALL::SideChainOptimizer::findFlexibleSideChains ( std::set< Residue * > & residues,
const double & dist_cutoff,
const double & min_B_factor )

◆ optimize()

void BALL::SideChainOptimizer::optimize ( )

◆ setFlexibleResidues()

void BALL::SideChainOptimizer::setFlexibleResidues ( const std::set< String > & residues_IDs)