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

Atom tree multifunction class. More...

#include <SymAtomTreeMultifunc.hh>

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

Collaboration 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
virtual	~Multifunc ()
	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 const &	operator= (Multifunc const &)
	Copy assignment. More...

Detailed Description

Atom tree multifunction class.

Definition at line 36 of file SymAtomTreeMultifunc.hh.

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

Definition at line 41 of file SymAtomTreeMultifunc.hh.

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

inlinevirtual

Destructor.

Definition at line 60 of file SymAtomTreeMultifunc.hh.

Member Function Documentation

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

virtual

Implements core::optimization::Multifunc.

Definition at line 152 of file SymAtomTreeMultifunc.cc.

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().

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.

Definition at line 66 of file SymAtomTreeMultifunc.cc.

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::Ramachandran::eval_rama_score_all(), core::scoring::ScoringManager::get_instance(), core::scoring::ScoringManager::get_Ramachandran(), 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::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.

Definition at line 142 of file SymAtomTreeMultifunc.cc.

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

Member Data Documentation

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

private

Definition at line 92 of file SymAtomTreeMultifunc.hh.

Referenced by dfunc(), and dump().

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

private

Definition at line 93 of file SymAtomTreeMultifunc.hh.

Referenced by dfunc(), and dump().

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

private

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

Definition at line 85 of file SymAtomTreeMultifunc.hh.

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

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

private

Definition at line 90 of file SymAtomTreeMultifunc.hh.

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()

Definition at line 88 of file SymAtomTreeMultifunc.hh.

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