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core::kinematics::MinimizerMapBase Class Referenceabstract

#include <MinimizerMapBase.hh>

Inheritance diagram for core::kinematics::MinimizerMapBase:
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Public Types

typedef id::AtomID AtomID
 
typedef id::DOF_ID DOF_ID
 
typedef id::DOF_Type DOF_Type
 

Public Member Functions

 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...
 
virtual kinematics::DomainMap
const & 
domain_map () const =0
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::kinematics::MinimizerMapBase::MinimizerMapBase ( )
default

default ctor; noop

core::kinematics::MinimizerMapBase::~MinimizerMapBase ( )
overridedefault

dstor

Member Function Documentation

virtual void core::kinematics::MinimizerMapBase::add_atom ( AtomID const &  atom_id,
DOF_ID const &  dof_id 
)
pure 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.

Implemented in core::optimization::MinimizerMap, core::pack::scmin::SCMinMinimizerMap, core::optimization::symmetry::SymMinimizerMap, core::pack::scmin::AtomTreeSCMinMinimizerMap, and core::pack::scmin::CartSCMinMinimizerMap.

Referenced by core::kinematics::tree::JumpAtom::setup_min_map(), and core::kinematics::tree::BondedAtom::setup_min_map().

virtual void core::kinematics::MinimizerMapBase::add_torsion ( DOF_ID const &  new_torsion,
DOF_ID const &  parent 
)
pure 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.

Implemented in core::optimization::MinimizerMap, core::pack::scmin::SCMinMinimizerMap, core::pack::scmin::AtomTreeSCMinMinimizerMap, core::optimization::symmetry::SymMinimizerMap, and core::pack::scmin::CartSCMinMinimizerMap.

Referenced by core::kinematics::tree::JumpAtom::setup_min_map(), and core::kinematics::tree::BondedAtom::setup_min_map().

virtual kinematics::DomainMap const& core::kinematics::MinimizerMapBase::domain_map ( ) const
pure virtual

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