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protocols::optimize_weights::ConstraintedOptimizationWeightFunc Class Reference

#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::ConstraintedOptimizationWeightFunc:
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Public Member Functions

 ConstraintedOptimizationWeightFunc ()
 
 ConstraintedOptimizationWeightFunc (ScoreTypes const &score_list)
 
virtual ~ConstraintedOptimizationWeightFunc ()
 
void initialize_constraints_from_file (std::ifstream &infile)
 
virtual Real get_score (Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const
 
virtual void print_score (std::ostream &ostr, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const
 
virtual void range (ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const
 Return the upper and lower bound on the unweighted components at this position if they are larger (or smaller) than the unweighted values already in the two input EnergyMaps. More...
 
virtual Size size () const
 
virtual OptEPositionDataType type () const
 
virtual void write_to_file (std::ofstream &outfile) const
 
virtual void read_from_file (std::ifstream &infile)
 
virtual void write_to_binary_file (std::ofstream &outfile) const
 
virtual void read_from_binary_file (std::ifstream &infile)
 
virtual Size memory_use () const
 
- Public Member Functions inherited from protocols::optimize_weights::OptEPositionData
 OptEPositionData ()
 
virtual ~OptEPositionData ()
 
void tag (std::string const &tag_in)
 
std::string const & tag () const
 

Private Attributes

ScoreTypes free_terms_
 
EnergyMap free_term_map_
 
utility::vector1
< WeightRangeConstraint
free_term_constraints_
 

Additional Inherited Members

- Public Types inherited from protocols::optimize_weights::OptEPositionData
typedef core::Real Real
 
typedef core::Size Size
 
typedef
core::optimization::Multivec 
Multivec
 
typedef core::scoring::EnergyMap EnergyMap
 
typedef core::scoring::ScoreTypes ScoreTypes
 
- Protected Member Functions inherited from protocols::optimize_weights::OptEPositionData
void update_range (SingleStructureDataCOP structure, ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const
 Helper function for range(); updates lower/upper_bound as needed so that score_list scores from structure are included in the range. More...
 

Constructor & Destructor Documentation

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::ConstraintedOptimizationWeightFunc ( )

Referenced by memory_use().

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::ConstraintedOptimizationWeightFunc ( ScoreTypes const &  score_list)
protocols::optimize_weights::ConstraintedOptimizationWeightFunc::~ConstraintedOptimizationWeightFunc ( )
virtual

Member Function Documentation

Real protocols::optimize_weights::ConstraintedOptimizationWeightFunc::get_score ( optimization::Multivec const &  component_weights,
optimization::Multivec const &  vars,
optimization::Multivec dE_dvars,
Size const  num_energy_dofs,
int const  num_ref_dofs,
int const  num_total_dofs,
EnergyMap const &  fixed_terms,
ScoreTypes const &  score_list,
ScoreTypes const &  fixed_score_list 
) const
virtual
void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::initialize_constraints_from_file ( std::ifstream &  infile)

Constraint input file format: ON <score_type> <min_val> <max_val> <spring_constant> OFF <score_type> Where score_type is a string; min_val, max_val, and spring_constant are reals

References free_term_constraints_, free_terms_, core::scoring::ScoreTypeManager::is_score_type(), core::scoring::n_score_types, and core::scoring::ScoreTypeManager::score_type_from_name().

Size protocols::optimize_weights::ConstraintedOptimizationWeightFunc::memory_use ( ) const
virtual
void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::print_score ( std::ostream &  ostr,
optimization::Multivec const &  component_weights,
optimization::Multivec const &  vars,
optimization::Multivec dE_dvars,
Size const  num_energy_dofs,
int const  num_ref_dofs,
int const  num_total_dofs,
EnergyMap const &  fixed_terms,
ScoreTypes const &  score_list,
ScoreTypes const &  fixed_score_list 
) const
virtual
void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::range ( ScoreTypes const &  free_score_list,
ScoreTypes const &  fixed_score_list,
EnergyMap lower_bound,
EnergyMap upper_bound 
) const
virtual

Return the upper and lower bound on the unweighted components at this position if they are larger (or smaller) than the unweighted values already in the two input EnergyMaps.

Implements protocols::optimize_weights::OptEPositionData.

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::read_from_binary_file ( std::ifstream &  infile)
virtual
void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::read_from_file ( std::ifstream &  infile)
virtual
Size protocols::optimize_weights::ConstraintedOptimizationWeightFunc::size ( ) const
virtual
OptEPositionDataType protocols::optimize_weights::ConstraintedOptimizationWeightFunc::type ( ) const
virtual
void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::write_to_binary_file ( std::ofstream &  outfile) const
virtual
void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::write_to_file ( std::ofstream &  outfile) const
virtual

Member Data Documentation

utility::vector1< WeightRangeConstraint > protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_term_constraints_
private
EnergyMap protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_term_map_
private
ScoreTypes protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_terms_
private

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