Rosetta 3.4
Public Member Functions
core::optimization::CartesianMinimizerMap Class Reference

#include <CartesianMinimizerMap.hh>

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List of all members.

Public Member Functions

 CartesianMinimizerMap ()
 ~CartesianMinimizerMap ()
virtual kinematics::DomainMap
const & 
domain_map () const
virtual void add_torsion (DOF_ID const &new_torsion, DOF_ID const &parent)
 Allow the AtomTree to communicate to this class that a particular torsion (or angle or distance -- a particular DOF) belongs in the minimization task to inform this class the parent DOF for that torsion.
virtual void add_atom (AtomID const &AtomID, DOF_ID const &dof_id)
 Allow the AtomTree to inform this class that a particular atom belongs in the derivative calculation for a certain DOF. That certain DOF must have already been included in the minimization process through a prior invocation of the add_torsion method.
void setup (pose::Pose &pose, kinematics::MoveMap const &move_map)
void reset (pose::Pose const &pose)
 clears old data+dimensions dof_node_pointer using size data from the pose
void copy_dofs_from_pose (pose::Pose const &pose, Multivec &dofs) const
void copy_dofs_to_pose (pose::Pose &pose, Multivec const &dofs) const
int ndofs () const
int ntorsions () const
id::DOF_ID get_dof_id (Size n) const
id::TorsionID get_TorsionID (Size n) const
int natoms () const
id::AtomID get_atom (Size n) const
Size get_atom_index (id::AtomID x) const
utility::vector1
< core::scoring::DerivVectorPair > & 
atom_derivatives (Size resid)
void zero_stored_derivs ()

Constructor & Destructor Documentation

core::optimization::CartesianMinimizerMap::CartesianMinimizerMap ( ) [inline]
core::optimization::CartesianMinimizerMap::~CartesianMinimizerMap ( )

Member Function Documentation

void core::optimization::CartesianMinimizerMap::add_atom ( AtomID const &  atom_id,
DOF_ID const &  dof_id 
) [virtual]

Allow the AtomTree to inform this class that a particular atom belongs in the derivative calculation for a certain DOF. That certain DOF must have already been included in the minimization process through a prior invocation of the add_torsion method.

Implements core::kinematics::MinimizerMapBase.

void core::optimization::CartesianMinimizerMap::add_torsion ( DOF_ID const &  new_torsion,
DOF_ID const &  parent 
) [virtual]

Allow the AtomTree to communicate to this class that a particular torsion (or angle or distance -- a particular DOF) belongs in the minimization task to inform this class the parent DOF for that torsion.

Implements core::kinematics::MinimizerMapBase.

References core::id::PHI, and core::id::DOF_ID::type().

utility::vector1< core::scoring::DerivVectorPair >& core::optimization::CartesianMinimizerMap::atom_derivatives ( Size  resid) [inline]
void core::optimization::CartesianMinimizerMap::copy_dofs_from_pose ( pose::Pose const &  pose,
Multivec dofs 
) const
void core::optimization::CartesianMinimizerMap::copy_dofs_to_pose ( pose::Pose pose,
Multivec const &  dofs 
) const
virtual kinematics::DomainMap const& core::optimization::CartesianMinimizerMap::domain_map ( ) const [inline, virtual]
id::AtomID core::optimization::CartesianMinimizerMap::get_atom ( Size  n) const [inline]
Size core::optimization::CartesianMinimizerMap::get_atom_index ( id::AtomID  x) const [inline]
id::DOF_ID core::optimization::CartesianMinimizerMap::get_dof_id ( Size  n) const [inline]
id::TorsionID core::optimization::CartesianMinimizerMap::get_TorsionID ( Size  n) const [inline]
int core::optimization::CartesianMinimizerMap::natoms ( ) const [inline]
int core::optimization::CartesianMinimizerMap::ndofs ( ) const [inline]
int core::optimization::CartesianMinimizerMap::ntorsions ( ) const [inline]
void core::optimization::CartesianMinimizerMap::reset ( pose::Pose const &  pose)

clears old data+dimensions dof_node_pointer using size data from the pose

References core::conformation::Residue::natoms(), core::pose::Pose::residue(), and core::pose::Pose::total_residue().

Referenced by setup().

void core::optimization::CartesianMinimizerMap::setup ( pose::Pose pose,
kinematics::MoveMap const &  move_map 
)
void core::optimization::CartesianMinimizerMap::zero_stored_derivs ( )

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