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

Private Member Functions

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

Private Attributes

core::Size maxiter_
 
core::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 ( core::pose::Pose const &  pose,
core::optimization::CartesianMinimizerMap const &  min_map 
)
inline
protocols::md::Rattle::~Rattle ( )
default

Member Function Documentation

core::Size protocols::md::Rattle::ncst ( )
inline

References cst_.

Referenced by protocols::md::CartesianMD::do_MD().

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

Member Data Documentation

utility::vector1< Constraint > protocols::md::Rattle::cst_
private
core::Size protocols::md::Rattle::maxiter_
private

Referenced by Rattle(), run_rattle1(), and run_rattle2().

utility::vector1< bool > protocols::md::Rattle::moved_
private

Referenced by Rattle(), run_rattle1(), and run_rattle2().

core::Real protocols::md::Rattle::sor_
private

Referenced by Rattle(), run_rattle1(), and run_rattle2().

utility::vector1< bool > protocols::md::Rattle::update_
private

Referenced by Rattle(), run_rattle1(), and run_rattle2().

utility::vector1< bool > protocols::md::Rattle::use_
private

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