Rosetta Protocols  2014.35
Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::md::Rattle Class Reference

#include <Rattle.hh>

Public Member Functions

 Rattle ()
 
 Rattle (pose::Pose const &pose, CartesianMinimizerMap const &min_map)
 
 ~Rattle ()
 
Size ncst ()
 
void run_rattle1 (Real const &dt, Multivec &xyz, Multivec &vel, Multivec const &mass)
 
void run_rattle2 (Real const &dt, Multivec &xyz, Multivec &vel, Multivec const &mass)
 

Private Member Functions

void setup_constraint (pose::Pose const &pose, CartesianMinimizerMap const &min_map)
 

Private Attributes

Size maxiter_
 
Real sor_
 
utility::vector1< Constraintcst_
 
utility::vector1< booluse_
 
utility::vector1< boolmoved_
 
utility::vector1< boolupdate_
 

Constructor & Destructor Documentation

protocols::md::Rattle::Rattle ( )
inline
protocols::md::Rattle::Rattle ( pose::Pose const &  pose,
CartesianMinimizerMap const &  min_map 
)
inline
protocols::md::Rattle::~Rattle ( )
inline

Member Function Documentation

Size protocols::md::Rattle::ncst ( )
inline
void protocols::md::Rattle::run_rattle1 ( Real const &  dt,
Multivec xyz,
Multivec vel,
Multivec const &  mass 
)
inline
void protocols::md::Rattle::run_rattle2 ( Real const &  dt,
Multivec xyz,
Multivec vel,
Multivec const &  mass 
)
inline
void protocols::md::Rattle::setup_constraint ( pose::Pose const &  pose,
CartesianMinimizerMap const &  min_map 
)
inlineprivate

Member Data Documentation

utility::vector1< Constraint > protocols::md::Rattle::cst_
private
Size protocols::md::Rattle::maxiter_
private
utility::vector1< bool > protocols::md::Rattle::moved_
private
Real protocols::md::Rattle::sor_
private
utility::vector1< bool > protocols::md::Rattle::update_
private
utility::vector1< bool > protocols::md::Rattle::use_
private

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