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protocols::optimize_weights::DGBindOptEData Class Reference

Score a "bound" and an "unbound" structure, and minimize the squared error between the difference in their scores and the experimental delta_G of binding. More...

#include <DGBindOptEData.hh>

Inheritance diagram for protocols::optimize_weights::DGBindOptEData:
Inheritance graph
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Public Member Functions

 DGBindOptEData ()
 
 ~DGBindOptEData () override
 
void deltaG_bind (Real x)
 
void bound_struct (SingleStructureDataOP x)
 
void unbound_struct (SingleStructureDataOP x)
 
virtual Real do_score (std::ostream &ostr, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::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, bool const print) const
 
Real get_score (Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::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 override
 
void print_score (std::ostream &ostr, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::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 override
 
void range (ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const override
 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...
 
core::Size size () const override
 
OptEPositionDataType type () const override
 
void write_to_file (std::ofstream &) const override
 
void read_from_file (std::ifstream &) override
 
void write_to_binary_file (std::ofstream &) const override
 
void read_from_binary_file (std::ifstream &) override
 
core::Size memory_use () const override
 
- Public Member Functions inherited from protocols::optimize_weights::OptEPositionData
 OptEPositionData ()
 
 ~OptEPositionData () override
 
void tag (std::string const &tag_in)
 
std::string const & tag () const
 

Private Attributes

Real deltaG_bind_
 
SingleStructureDataOP bound_
 
SingleStructureDataOP unbound_
 

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...
 

Detailed Description

Score a "bound" and an "unbound" structure, and minimize the squared error between the difference in their scores and the experimental delta_G of binding.

Constructor & Destructor Documentation

protocols::optimize_weights::DGBindOptEData::DGBindOptEData ( )

Referenced by memory_use().

protocols::optimize_weights::DGBindOptEData::~DGBindOptEData ( )
overridedefault

Member Function Documentation

void protocols::optimize_weights::DGBindOptEData::bound_struct ( SingleStructureDataOP  x)
inline

References bound_.

void protocols::optimize_weights::DGBindOptEData::deltaG_bind ( Real  x)
inline

References deltaG_bind_.

core::Real protocols::optimize_weights::DGBindOptEData::do_score ( std::ostream &  ostr,
Multivec const &  component_weights,
Multivec const &  vars,
Multivec dE_dvars,
core::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,
bool const  print 
) const
virtual
Parameters
num_energy_dofsBasically, turn over all the private data from OptEMultiFunc

References bound_, deltaG_bind_, type(), and unbound_.

Referenced by get_score(), and print_score().

core::Real protocols::optimize_weights::DGBindOptEData::get_score ( Multivec const &  component_weights,
Multivec const &  vars,
Multivec dE_dvars,
core::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
overridevirtual
Parameters
num_energy_dofsBasically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References do_score().

core::Size protocols::optimize_weights::DGBindOptEData::memory_use ( ) const
overridevirtual
void protocols::optimize_weights::DGBindOptEData::print_score ( std::ostream &  ostr,
Multivec const &  component_weights,
Multivec const &  vars,
Multivec dE_dvars,
core::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
inlineoverridevirtual
Parameters
num_energy_dofsBasically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References do_score().

void protocols::optimize_weights::DGBindOptEData::range ( ScoreTypes const &  free_score_list,
ScoreTypes const &  fixed_score_list,
EnergyMap lower_bound,
EnergyMap upper_bound 
) const
overridevirtual

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.

References bound_, unbound_, and protocols::optimize_weights::OptEPositionData::update_range().

void protocols::optimize_weights::DGBindOptEData::read_from_binary_file ( std::ifstream &  )
inlineoverridevirtual
void protocols::optimize_weights::DGBindOptEData::read_from_file ( std::ifstream &  )
inlineoverridevirtual
core::Size protocols::optimize_weights::DGBindOptEData::size ( ) const
inlineoverridevirtual
OptEPositionDataType protocols::optimize_weights::DGBindOptEData::type ( ) const
inlineoverridevirtual
void protocols::optimize_weights::DGBindOptEData::unbound_struct ( SingleStructureDataOP  x)
inline

References unbound_.

void protocols::optimize_weights::DGBindOptEData::write_to_binary_file ( std::ofstream &  ) const
inlineoverridevirtual
void protocols::optimize_weights::DGBindOptEData::write_to_file ( std::ofstream &  ) const
inlineoverridevirtual

Member Data Documentation

SingleStructureDataOP protocols::optimize_weights::DGBindOptEData::bound_
private
Real protocols::optimize_weights::DGBindOptEData::deltaG_bind_
private

Referenced by deltaG_bind(), and do_score().

SingleStructureDataOP protocols::optimize_weights::DGBindOptEData::unbound_
private

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