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core::optimization::CartesianMinimizerMap Class Reference

#include <CartesianMinimizerMap.hh>

Inheritance diagram for core::optimization::CartesianMinimizerMap:
Inheritance graph
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Public Member Functions

 CartesianMinimizerMap ()
 
 ~CartesianMinimizerMap () override
 
kinematics::DomainMap const & domain_map () const override
 
void add_torsion (DOF_ID const &new_torsion, DOF_ID const &parent) override
 
void add_atom (AtomID const &AtomID, DOF_ID const &dof_id) override
 
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 More...
 
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 ()
 
- Public Member Functions inherited from core::kinematics::MinimizerMapBase
 MinimizerMapBase ()
 default ctor; noop More...
 
 ~MinimizerMapBase () override
 dstor More...
 
virtual void add_torsion (DOF_ID const &new_torsion, DOF_ID const &parent)=0
 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. More...
 
virtual void add_atom (AtomID const &atom_id, DOF_ID const &dof_id)=0
 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. More...
 

Private Member Functions

void assign_rosetta_torsions_and_trim (pose::Pose const &pose)
 

Private Attributes

id::AtomID_Map< core::Sizeatom_indices_
 
utility::vector1< id::AtomIDmoving_atoms_
 list of all the moving atoms More...
 
utility::vector1
< utility::vector1
< core::scoring::DerivVectorPair > > 
atom_derivatives_
 
utility::vector1< id::DOF_IDmoving_dofids_
 
utility::vector1< id::TorsionIDmoving_torsionids_
 
kinematics::DomainMap domain_map_
 

Additional Inherited Members

- Public Types inherited from core::kinematics::MinimizerMapBase
typedef id::AtomID AtomID
 
typedef id::DOF_ID DOF_ID
 
typedef id::DOF_Type DOF_Type
 

Constructor & Destructor Documentation

core::optimization::CartesianMinimizerMap::CartesianMinimizerMap ( )
inline
core::optimization::CartesianMinimizerMap::~CartesianMinimizerMap ( )
override

Member Function Documentation

void core::optimization::CartesianMinimizerMap::add_atom ( AtomID const &  AtomID,
DOF_ID const &  dof_id 
)
override
void core::optimization::CartesianMinimizerMap::add_torsion ( DOF_ID const &  new_torsion,
DOF_ID const &  parent 
)
override
void core::optimization::CartesianMinimizerMap::assign_rosetta_torsions_and_trim ( pose::Pose const &  pose)
private
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
kinematics::DomainMap const& core::optimization::CartesianMinimizerMap::domain_map ( ) const
inlineoverridevirtual
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 atom_derivatives_, moving_atoms_, moving_dofids_, moving_torsionids_, core::conformation::Residue::natoms(), core::pose::Pose::residue(), and core::pose::Pose::size().

Referenced by setup().

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

Member Data Documentation

utility::vector1< utility::vector1< core::scoring::DerivVectorPair > > core::optimization::CartesianMinimizerMap::atom_derivatives_
private
id::AtomID_Map< core::Size > core::optimization::CartesianMinimizerMap::atom_indices_
private
kinematics::DomainMap core::optimization::CartesianMinimizerMap::domain_map_
private

Referenced by domain_map(), and setup().

utility::vector1<id::AtomID> core::optimization::CartesianMinimizerMap::moving_atoms_
private
utility::vector1<id::DOF_ID> core::optimization::CartesianMinimizerMap::moving_dofids_
private

list of all moving torsions: dof ids and torsion ids we don't need all the info from dof_node, just this

Referenced by add_torsion(), assign_rosetta_torsions_and_trim(), get_dof_id(), ntorsions(), reset(), and ~CartesianMinimizerMap().

utility::vector1<id::TorsionID> core::optimization::CartesianMinimizerMap::moving_torsionids_
private

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