Rosetta  2020.37
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Types | Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::optimization::MinimizerMap Class Reference

#include <MinimizerMap.hh>

Inheritance diagram for core::optimization::MinimizerMap:
Inheritance graph
[legend]

Public Types

typedef std::list< DOF_NodeOPDOF_Nodes
 
typedef DOF_Nodes::iterator iterator
 
typedef DOF_Nodes::const_iterator const_iterator
 
typedef id::AtomID AtomID
 
typedef id::DOF_ID DOF_ID
 
typedef id::DOF_Type DOF_Type
 
typedef
kinematics::MinimizerMapBase 
parent
 
typedef scoring::DerivVectorPair DerivVectorPair
 
- Public Types inherited from core::kinematics::MinimizerMapBase
typedef id::AtomID AtomID
 
typedef id::DOF_ID DOF_ID
 
typedef id::DOF_Type DOF_Type
 

Public Member Functions

 MinimizerMap ()
 
 ~MinimizerMap () override
 
void setup (pose::Pose &pose, kinematics::MoveMap const &move_map)
 
void add_torsion (DOF_ID const &new_torsion, DOF_ID const &parent) override
 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...
 
void add_atom (AtomID const &atom_id, DOF_ID const &dof_id) override
 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...
 
const_iterator begin () const
 
const_iterator end () const
 
iterator begin ()
 
iterator end ()
 
DOF_Nodes const & dof_nodes () const
 
DOF_Nodesdof_nodes ()
 
void link_torsion_vectors ()
 this will only work if DOF_nodes are sorted! More...
 
void zero_torsion_vectors ()
 
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 nangles () const
 
void reset_jump_rb_deltas (pose::Pose &pose, Multivec &dofs) const
 
Real torsion_scale_factor (DOF_Node const &tor) const
 
kinematics::DomainMap const & domain_map () const override
 
DOF_NodeOP dof_node_from_id (DOF_ID const &id)
 get a dof_node by its dof_id More...
 
utility::vector1
< DerivVectorPair > & 
atom_derivatives (Size resid)
 
- Public Member Functions inherited from core::kinematics::MinimizerMapBase
 MinimizerMapBase ()
 default ctor; noop More...
 
 ~MinimizerMapBase () override
 dstor More...
 

Private Member Functions

void clear_dof_nodes ()
 deletes and clears dof_nodes_ More...
 
void assign_rosetta_torsions (pose::Pose const &pose)
 

Private Attributes

DOF_Nodes dof_nodes_
 list of all the moving degrees of freedom More...
 
id::DOF_ID_Map< DOF_NodeOPdof_node_pointer_
 pointer from DOF_ID to the corresponding DOF_NodeOP More...
 
kinematics::DomainMap domain_map_
 
utility::vector1
< utility::vector1
< DerivVectorPair > > 
atom_derivatives_
 

Member Typedef Documentation

typedef DOF_Nodes::const_iterator core::optimization::MinimizerMap::const_iterator
typedef DOF_Nodes::iterator core::optimization::MinimizerMap::iterator

Constructor & Destructor Documentation

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

References clear_dof_nodes().

Member Function Documentation

void core::optimization::MinimizerMap::add_atom ( AtomID const &  atom_id,
DOF_ID const &  dof_id 
)
overridevirtual

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.

References dof_node_pointer_, and core::id::DOF_ID::valid().

void core::optimization::MinimizerMap::add_torsion ( DOF_ID const &  new_torsion,
DOF_ID const &  parent 
)
overridevirtual

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 dof_node_pointer_, dof_nodes_, and core::id::DOF_ID::valid().

void core::optimization::MinimizerMap::assign_rosetta_torsions ( pose::Pose const &  pose)
private
utility::vector1< DerivVectorPair >& core::optimization::MinimizerMap::atom_derivatives ( Size  resid)
inline
const_iterator core::optimization::MinimizerMap::begin ( ) const
inline
iterator core::optimization::MinimizerMap::begin ( )
inline

References dof_nodes_.

void core::optimization::MinimizerMap::clear_dof_nodes ( )
private

deletes and clears dof_nodes_

References core::id::DOF_ID_Map< T >::clear(), dof_node_pointer_, and dof_nodes_.

Referenced by reset(), and ~MinimizerMap().

void core::optimization::MinimizerMap::copy_dofs_from_pose ( pose::Pose const &  pose,
Multivec dofs 
) const
void core::optimization::MinimizerMap::copy_dofs_to_pose ( pose::Pose pose,
Multivec const &  dofs 
) const
DOF_NodeOP core::optimization::MinimizerMap::dof_node_from_id ( DOF_ID const &  id)
inline

get a dof_node by its dof_id

References dof_node_pointer_.

DOF_Nodes const& core::optimization::MinimizerMap::dof_nodes ( ) const
inline
DOF_Nodes& core::optimization::MinimizerMap::dof_nodes ( )
inline

References dof_nodes_.

kinematics::DomainMap const& core::optimization::MinimizerMap::domain_map ( ) const
inlineoverridevirtual
const_iterator core::optimization::MinimizerMap::end ( ) const
inline
iterator core::optimization::MinimizerMap::end ( )
inline

References dof_nodes_.

void core::optimization::MinimizerMap::link_torsion_vectors ( )
int core::optimization::MinimizerMap::nangles ( ) const
inline
void core::optimization::MinimizerMap::reset ( pose::Pose const &  pose)
void core::optimization::MinimizerMap::reset_jump_rb_deltas ( pose::Pose pose,
Multivec dofs 
) const
void core::optimization::MinimizerMap::setup ( pose::Pose pose,
kinematics::MoveMap const &  move_map 
)
Real core::optimization::MinimizerMap::torsion_scale_factor ( DOF_Node const &  tor) const
void core::optimization::MinimizerMap::zero_torsion_vectors ( )

Member Data Documentation

utility::vector1< utility::vector1< DerivVectorPair > > core::optimization::MinimizerMap::atom_derivatives_
private
id::DOF_ID_Map< DOF_NodeOP > core::optimization::MinimizerMap::dof_node_pointer_
private

pointer from DOF_ID to the corresponding DOF_NodeOP

Referenced by add_atom(), add_torsion(), clear_dof_nodes(), dof_node_from_id(), and reset().

DOF_Nodes core::optimization::MinimizerMap::dof_nodes_
private
kinematics::DomainMap core::optimization::MinimizerMap::domain_map_
private

Referenced by domain_map(), and setup().


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