core::optimization::CartesianMultifunc Class Reference

Atom tree multifunction class. More...

#include <CartesianMultifunc.hh>

Inheritance diagram for core::optimization::CartesianMultifunc:

Collaboration diagram for core::optimization::CartesianMultifunc:

Public Member Functions
	CartesianMultifunc (pose::Pose &pose_in, CartesianMinimizerMap &min_map_in, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
virtual	~CartesianMultifunc ()
	Destructor. More...
virtual Real	operator() (Multivec const &vars) const
virtual void	dfunc (Multivec const &vars, Multivec &dE_dvars) const
void	set_deriv_check_result (NumericalDerivCheckResultOP deriv_check_result)
virtual void	dump (Multivec const &vars, Multivec const &vars2) const
	Error state reached – derivative does not match gradient. 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...

Protected Member Functions
pose::Pose &	pose () const
	non-const since pose_ is modified by calls to operator() More...
CartesianMinimizerMap const &	min_map () const
scoring::ScoreFunction const &	score_function () const
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...

Private Attributes
pose::Pose &	pose_
	non-const since pose_ is modified by calls to operator() More...
CartesianMinimizerMap &	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_
NumericalDerivCheckResultOP	deriv_check_result_

Additional Inherited Members
Public Types inherited from core::optimization::Multifunc
typedef utility::pointer::ReferenceCount	parent

Detailed Description

Atom tree multifunction class.

Definition at line 36 of file CartesianMultifunc.hh.

Constructor & Destructor Documentation

core::optimization::CartesianMultifunc::CartesianMultifunc	(	pose::Pose &	pose_in,
		CartesianMinimizerMap &	min_map_in,
		scoring::ScoreFunction const &	scorefxn_in,
		bool const	deriv_check_in = false,
		bool const	deriv_check_verbose_in = false
	)

Definition at line 176 of file CartesianMultifunc.cc.

core::optimization::CartesianMultifunc::~CartesianMultifunc ( )

virtual

Destructor.

Definition at line 191 of file CartesianMultifunc.cc.

Member Function Documentation

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

virtual

Implements core::optimization::Multifunc.

Definition at line 57 of file CartesianMultifunc.cc.

References core::optimization::cart_numerical_derivative_check(), core::optimization::cartesian_dfunc(), deriv_check_, deriv_check_result_, deriv_check_verbose_, min_map_, pose_, and score_function_.

Referenced by dump().

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

virtual

Error state reached – derivative does not match gradient.

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

Reimplemented from core::optimization::Multifunc.

Definition at line 81 of file CartesianMultifunc.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::CartesianMinimizerMap::copy_dofs_to_pose(), 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::hbonds::fill_hbond_set(), core::scoring::ScoringManager::get_instance(), core::scoring::ScoringManager::get_Ramachandran(), core::scoring::hbonds::HBondSet::hbond(), min_map_, core::scoring::n_score_types, core::scoring::hbonds::HBondSet::nhbonds(), pose_, score_function_, core::scoring::EMapVector::show_weighted(), core::scoring::Energies::total_energies(), core::scoring::hbonds::HBond::weight(), and core::scoring::ScoreFunction::weights().

CartesianMinimizerMap const & core::optimization::CartesianMultifunc::min_map ( ) const

protected

Definition at line 194 of file CartesianMultifunc.cc.

References min_map_.

Real core::optimization::CartesianMultifunc::operator() ( Multivec const &  vars) const

virtual

Implements core::optimization::Multifunc.

Definition at line 48 of file CartesianMultifunc.cc.

References core::optimization::CartesianMinimizerMap::copy_dofs_to_pose(), min_map_, pose_, and score_function_.

core::pose::Pose & core::optimization::CartesianMultifunc::pose ( ) const

protected

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

Definition at line 74 of file CartesianMultifunc.cc.

References pose_.

core::scoring::ScoreFunction const & core::optimization::CartesianMultifunc::score_function ( ) const

protected

Definition at line 198 of file CartesianMultifunc.cc.

References score_function_.

void core::optimization::CartesianMultifunc::set_deriv_check_result

(

NumericalDerivCheckResultOP

deriv_check_result)

Definition at line 69 of file CartesianMultifunc.cc.

References deriv_check_result_.

Referenced by core::optimization::CartesianMinimizer::run().

Member Data Documentation

bool core::optimization::CartesianMultifunc::deriv_check_

private

Definition at line 89 of file CartesianMultifunc.hh.

Referenced by dfunc(), and dump().

NumericalDerivCheckResultOP core::optimization::CartesianMultifunc::deriv_check_result_

private

Definition at line 91 of file CartesianMultifunc.hh.

Referenced by dfunc(), and set_deriv_check_result().

bool core::optimization::CartesianMultifunc::deriv_check_verbose_

private

Definition at line 90 of file CartesianMultifunc.hh.

Referenced by dfunc(), and dump().

CartesianMinimizerMap& core::optimization::CartesianMultifunc::min_map_

private

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

Definition at line 85 of file CartesianMultifunc.hh.

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

pose::Pose& core::optimization::CartesianMultifunc::pose_

private

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

Definition at line 82 of file CartesianMultifunc.hh.

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

scoring::ScoreFunction const& core::optimization::CartesianMultifunc::score_function_

private

Definition at line 87 of file CartesianMultifunc.hh.

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

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

• src/core/optimization/CartesianMultifunc.hh
• src/core/optimization/CartesianMultifunc.cc