protocols::optimize_weights::WrapperOptEMultifunc Class Reference

OptE mode multifunction class. More...

#include <OptEMultifunc.hh>

Public Types
typedef core::scoring::ScoreTypes	ScoreTypes
typedef core::scoring::EnergyMap	EnergyMap
typedef core::optimization::Multivec	Multivec
typedef core::Real	Real
typedef core::Size	Size

Public Member Functions
	WrapperOptEMultifunc (ScoreTypes const &free_score_list, Size free_count, ScoreTypes const &fixed_score_list, EnergyMap const &fixed_scores, OptEMultifuncOP optEfunc)
	~WrapperOptEMultifunc ()
virtual Real	operator() (Multivec const &vars) const
virtual void	dfunc (Multivec const &vars, Multivec &dE_dvars) const
	OptE dfunc. More...
Size	n_real_dofs () const
utility::vector1< Real >	derived_dofs (Multivec const &vars) const
void	print_dofs (Multivec const &vars, std::ostream &ostr) const
numeric::expression_parser::VariableExpressionOP	register_variable_expression (std::string varname)
void	set_multifunc (OptEMultifuncOP multifunc)
Public Member Functions inherited from core::optimization::Multifunc
virtual void	dump (Multivec const &, Multivec const &) const

Private Attributes
ScoreTypes	free_score_list_
ScoreTypes	fixed_score_list_
EnergyMap	fixed_scores_
std::set< std::string >	free_score_names_
std::set< std::string >	fixed_score_names_
std::set< std::string >	new_dof_names_
	Dofs added by "NEW_DOF" lines in the wrapper input file. More...
std::set< std::string >	dependent_dof_names_
	Dofs marked as dependent by "DEPENDENT_DOF" lines in the wrapper input file. More...
std::set< std::string >	valid_variable_names_
	union of ( free_score_names_ - dependent_dof_names_ ) + fixed_score_names_ + new_dof_names More...
std::set< std::string >	active_variables_this_dependent_dof_
std::map< std::string, OptEVariableExpressionOP >	dof_variables_
std::map< std::string, Size >	optEmultifunc_dof_order_
utility::vector1 < numeric::expression_parser::ExpressionCOP >	optE_dof_expressions_
utility::vector1< std::set < std::string > >	active_variables_
	Which variables influence each optE-percieved-dofs? More...
utility::vector1< std::list < std::pair< Size, numeric::expression_parser::ExpressionCOP > > >	real_dof_deriviative_expressions_
	For each real dof, a list of each derivative expression and associated optE-percieved-dof id. More...
OptEMultifuncOP	multifunc_
Size	n_new_dofs_
Size	n_real_dofs_

Detailed Description

OptE mode multifunction class.

DANGER DANGER DANGER This class must never be allocated on the stack. Instead, it should be allocated (with "new") on the heap. This class hands an owning-pointer to itself to another class to create a call-back mechanism; this owning pointer will be invalid and result in stack corruption if this class is allocated on the stack.

Member Typedef Documentation

typedef core::scoring::EnergyMap protocols::optimize_weights::WrapperOptEMultifunc::EnergyMap

typedef core::optimization::Multivec protocols::optimize_weights::WrapperOptEMultifunc::Multivec

typedef core::Real protocols::optimize_weights::WrapperOptEMultifunc::Real

typedef core::scoring::ScoreTypes protocols::optimize_weights::WrapperOptEMultifunc::ScoreTypes

typedef core::Size protocols::optimize_weights::WrapperOptEMultifunc::Size

Constructor & Destructor Documentation

protocols::optimize_weights::WrapperOptEMultifunc::WrapperOptEMultifunc	(	ScoreTypes const &	free_score_list,
		Size	free_count,
		ScoreTypes const &	fixed_score_list,
		EnergyMap const &	fixed_scores,
		OptEMultifuncOP	optEfunc
	)

References active_variables_, active_variables_this_dependent_dof_, begin, dof_variables_, free_score_list_, free_score_names_, getline(), n_real_dofs_, name_from_score_type(), new_dof_names_, optE_dof_expressions_, optEmultifunc_dof_order_, option, numeric::expression_parser::ArithmeticASTExpression::parse(), real_dof_deriviative_expressions_, utility::to_string(), user, utility_exit_with_message, valid_variable_names_, and optE::wrap_dof_optimization.

protocols::optimize_weights::WrapperOptEMultifunc::~WrapperOptEMultifunc

(

)

Member Function Documentation

utility::vector1< Real > protocols::optimize_weights::WrapperOptEMultifunc::derived_dofs

(

Multivec const &

vars

)

const

References dof_variables_, and optE_dof_expressions_.

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

void protocols::optimize_weights::WrapperOptEMultifunc::dfunc ( Multivec const &  vars, Multivec &  dE_dvars  ) const

virtual

OptE dfunc.

Implements core::optimization::Multifunc.

References begin, derived_dofs(), F, multifunc_, real_dof_deriviative_expressions_, and protocols::optimize_weights::TR.

Size protocols::optimize_weights::WrapperOptEMultifunc::n_real_dofs

(

)

const

References n_real_dofs_.

core::Real protocols::optimize_weights::WrapperOptEMultifunc::operator() ( Multivec const &  vars ) const

virtual

Implements core::optimization::Multifunc.

References derived_dofs(), F, score, and protocols::optimize_weights::TR.

void protocols::optimize_weights::WrapperOptEMultifunc::print_dofs	(	Multivec const &	vars,
		std::ostream &	ostr
	)		const

References dof_variables_.

numeric::expression_parser::VariableExpressionOP protocols::optimize_weights::WrapperOptEMultifunc::register_variable_expression

(

std::string

varname

)

References active_variables_this_dependent_dof_, dependent_dof_names_, dof_variables_, fixed_score_names_, fixed_scores_, free_score_names_, new_dof_names_, core::scoring::ScoreTypeManager::score_type_from_name(), utility_exit_with_message, and valid_variable_names_.

void protocols::optimize_weights::WrapperOptEMultifunc::set_multifunc

(

OptEMultifuncOP

multifunc

)

References multifunc_.

Member Data Documentation

utility::vector1< std::set< std::string > > protocols::optimize_weights::WrapperOptEMultifunc::active_variables_

private

Which variables influence each optE-percieved-dofs?

Referenced by WrapperOptEMultifunc().

std::set< std::string > protocols::optimize_weights::WrapperOptEMultifunc::active_variables_this_dependent_dof_

private

During expression creation; keep track of which variables are active. This set Eventually ends up in the active_varibles_ array, and will be used to create derivative expressions.

Referenced by register_variable_expression(), and WrapperOptEMultifunc().

std::set< std::string > protocols::optimize_weights::WrapperOptEMultifunc::dependent_dof_names_

private

Dofs marked as dependent by "DEPENDENT_DOF" lines in the wrapper input file.

Referenced by register_variable_expression().

std::map< std::string, OptEVariableExpressionOP > protocols::optimize_weights::WrapperOptEMultifunc::dof_variables_

private

Not every VariableExpression object registered by the ExpressionVisitor will end up in this map – variables for fixed_score terms are not kept here, they are simply given a fixed value and never asked to update that value. Every vaiable in this list has its value updated at the beginning of scoring.

Referenced by derived_dofs(), print_dofs(), register_variable_expression(), and WrapperOptEMultifunc().

ScoreTypes protocols::optimize_weights::WrapperOptEMultifunc::fixed_score_list_

private

std::set< std::string > protocols::optimize_weights::WrapperOptEMultifunc::fixed_score_names_

private

Referenced by register_variable_expression().

EnergyMap protocols::optimize_weights::WrapperOptEMultifunc::fixed_scores_

private

Referenced by register_variable_expression().

ScoreTypes protocols::optimize_weights::WrapperOptEMultifunc::free_score_list_

private

Referenced by WrapperOptEMultifunc().

std::set< std::string > protocols::optimize_weights::WrapperOptEMultifunc::free_score_names_

private

Referenced by register_variable_expression(), and WrapperOptEMultifunc().

OptEMultifuncOP protocols::optimize_weights::WrapperOptEMultifunc::multifunc_

private

Referenced by dfunc(), and set_multifunc().

Size protocols::optimize_weights::WrapperOptEMultifunc::n_new_dofs_

private

Size protocols::optimize_weights::WrapperOptEMultifunc::n_real_dofs_

private

Referenced by n_real_dofs(), and WrapperOptEMultifunc().

std::set< std::string > protocols::optimize_weights::WrapperOptEMultifunc::new_dof_names_

private

Dofs added by "NEW_DOF" lines in the wrapper input file.

Referenced by register_variable_expression(), and WrapperOptEMultifunc().

utility::vector1< numeric::expression_parser::ExpressionCOP > protocols::optimize_weights::WrapperOptEMultifunc::optE_dof_expressions_

private

non-depdendent dofs are handled by VariableExpressions that map from the real_dof id to the optE-percieved-dof id.

Referenced by derived_dofs(), and WrapperOptEMultifunc().

std::map< std::string, Size > protocols::optimize_weights::WrapperOptEMultifunc::optEmultifunc_dof_order_

private

Referenced by WrapperOptEMultifunc().

utility::vector1< std::list< std::pair< Size, numeric::expression_parser::ExpressionCOP > > > protocols::optimize_weights::WrapperOptEMultifunc::real_dof_deriviative_expressions_

private

For each real dof, a list of each derivative expression and associated optE-percieved-dof id.

Referenced by dfunc(), and WrapperOptEMultifunc().

std::set< std::string > protocols::optimize_weights::WrapperOptEMultifunc::valid_variable_names_

private

union of ( free_score_names_ - dependent_dof_names_ ) + fixed_score_names_ + new_dof_names

Referenced by register_variable_expression(), and WrapperOptEMultifunc().

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

• src/protocols/optimize_weights/OptEMultifunc.hh
• src/protocols/optimize_weights/OptEMultifunc.cc