core::optimization::symmetry::SymAtomTreeMultifunc Class Reference

Atom tree multifunction class. More...

#include <SymAtomTreeMultifunc.hh>

Inheritance diagram for core::optimization::symmetry::SymAtomTreeMultifunc:

Public Member Functions
	SymAtomTreeMultifunc (pose::Pose &pose_in, SymMinimizerMap &symm_min_map, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
virtual	~SymAtomTreeMultifunc ()
	Destructor. More...
virtual Real	operator() (Multivec const &vars) const
virtual void	dfunc (Multivec const &vars, Multivec &dE_dvars) const
virtual void	dump (Multivec const &vars, Multivec const &vars2) const
	Error state reached; dump out current pdb. More...
Public Member Functions inherited from core::optimization::Multifunc
	~Multifunc () override=default
	Destructor. More...
virtual bool	abort_min (Multivec const &) const
	Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN! More...

Private Attributes
pose::Pose &	pose_
	non-const since pose_ is modified by calls to operator() More...
SymMinimizerMap &	symm_min_map_
	non-const since min_map_ is modified by calls to dfunc() More...
scoring::ScoreFunction const &	score_function_
bool	deriv_check_
bool	deriv_check_verbose_

Additional Inherited Members
Public Types inherited from core::optimization::Multifunc
typedef utility::pointer::ReferenceCount	parent
Protected Member Functions inherited from core::optimization::Multifunc
	Multifunc ()
	Default constructor. More...
	Multifunc (Multifunc const &)
	Copy constructor. More...
Multifunc &	operator= (Multifunc const &)
	Copy assignment. More...

Detailed Description

Atom tree multifunction class.

Constructor & Destructor Documentation

core::optimization::symmetry::SymAtomTreeMultifunc::SymAtomTreeMultifunc ( pose::Pose &  pose_in, SymMinimizerMap &  symm_min_map, scoring::ScoreFunction const &  scorefxn_in, bool const  deriv_check_in = false, bool const  deriv_check_verbose_in = false  )

inline

virtual core::optimization::symmetry::SymAtomTreeMultifunc::~SymAtomTreeMultifunc ( )

inlinevirtual

Destructor.

Member Function Documentation

void core::optimization::symmetry::SymAtomTreeMultifunc::dfunc ( Multivec const &  vars, Multivec &  dE_dvars  ) const

virtual

Implements core::optimization::Multifunc.

References core::optimization::symmetry::atom_tree_dfunc(), deriv_check_, deriv_check_verbose_, core::optimization::symmetry::numerical_derivative_check(), pose_, score_function_, and symm_min_map_.

Referenced by dump(), and core::util::getMLweight().

void core::optimization::symmetry::SymAtomTreeMultifunc::dump ( Multivec const &  vars, Multivec const &  vars2  ) const

virtual

Error state reached; dump out current pdb.

Useful debugging code that can be re-enabled by changing the boolean variables at the top of this file.

Reimplemented from core::optimization::Multifunc.

References core::scoring::hbonds::HBond::acc_atm(), core::scoring::hbonds::HBond::acc_res(), core::scoring::hbonds::HBondSet::allow_hbond(), core::optimization::symmetry::check_hbonds, core::optimization::symmetry::check_rama, core::optimization::symmetry::check_score_components, core::optimization::symmetry::check_score_components_verbose, core::optimization::symmetry::SymMinimizerMap::copy_dofs_to_pose(), core::scoring::Energies::data(), core::optimization::symmetry::debug_inaccurateG, deriv_check_, deriv_check_verbose_, dfunc(), core::scoring::hbonds::HBond::don_hatm(), core::scoring::hbonds::HBond::don_res(), core::pose::Pose::dump_pdb(), core::pose::Pose::energies(), core::scoring::hbonds::HBond::energy(), core::scoring::hbonds::HBondSet::hbond(), core::scoring::EnergiesCacheableDataType::HBOND_SET, core::scoring::n_score_types, core::scoring::hbonds::HBondSet::nhbonds(), pose_, score_function_, core::scoring::EMapVector::show_weighted(), symm_min_map_, core::id::to_string(), core::scoring::Energies::total_energies(), core::scoring::hbonds::HBond::weight(), and core::scoring::ScoreFunction::weights().

Real core::optimization::symmetry::SymAtomTreeMultifunc::operator() ( Multivec const &  vars ) const

virtual

Implements core::optimization::Multifunc.

References core::optimization::symmetry::SymMinimizerMap::copy_dofs_to_pose(), pose_, protocols::hybridization::score, score_function_, and symm_min_map_.

Member Data Documentation

bool core::optimization::symmetry::SymAtomTreeMultifunc::deriv_check_

private

Referenced by dfunc(), and dump().

bool core::optimization::symmetry::SymAtomTreeMultifunc::deriv_check_verbose_

private

Referenced by dfunc(), and dump().

pose::Pose& core::optimization::symmetry::SymAtomTreeMultifunc::pose_

private

non-const since pose_ is modified by calls to operator()

Referenced by dfunc(), dump(), and operator()().

scoring::ScoreFunction const& core::optimization::symmetry::SymAtomTreeMultifunc::score_function_

private

Referenced by dfunc(), dump(), and operator()().

SymMinimizerMap& core::optimization::symmetry::SymAtomTreeMultifunc::symm_min_map_

private

non-const since min_map_ is modified by calls to dfunc()

Referenced by dfunc(), dump(), and operator()().

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

• src/core/optimization/symmetry/SymAtomTreeMultifunc.hh
• src/core/optimization/symmetry/SymAtomTreeMultifunc.cc