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< Constraint >	cst_
utility::vector1< bool >	use_
utility::vector1< bool >	moved_
utility::vector1< bool >	update_

Constructor & Destructor Documentation

protocols::md::Rattle::Rattle ( )

inline

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

inline

References core::optimization::CartesianMinimizerMap::natoms().

protocols::md::Rattle::~Rattle ( )

inline

Member Function Documentation

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

inline

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

void protocols::md::Rattle::run_rattle1 ( Real const &  dt, Multivec &  xyz, Multivec &  vel, Multivec const &  mass  )

inline

References protocols::md::Constraint::a, protocols::md::Constraint::b, cst, dot(), and protocols::md::Constraint::k.

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

void protocols::md::Rattle::run_rattle2 ( Real const &  dt, Multivec &  xyz, Multivec &  vel, Multivec const &  mass  )

inline

References protocols::md::Constraint::a, protocols::md::Constraint::b, cst, dot(), and protocols::md::Constraint::k.

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

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

inlineprivate

References protocols::md::Constraint::a, core::id::AtomID::atomno(), protocols::md::Constraint::b, cst, core::optimization::CartesianMinimizerMap::get_atom(), core::optimization::CartesianMinimizerMap::get_atom_index(), protocols::md::Constraint::k, core::optimization::CartesianMinimizerMap::natoms(), core::pose::Pose::residue(), and core::id::AtomID::rsd().

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

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

• symlinks/rosetta/src/protocols/md/Rattle.hh