Rosetta Protocols  2014.35
Public Member Functions | Private Attributes | List of all members
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>

Public Member Functions

 DGBindOptEData ()
 
virtual ~DGBindOptEData ()
 
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, 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 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 &) const
 
virtual void read_from_file (std::ifstream &)
 
virtual void write_to_binary_file (std::ofstream &) const
 
virtual void read_from_binary_file (std::ifstream &)
 
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

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 ( )
virtual

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,
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().

virtual Real protocols::optimize_weights::DGBindOptEData::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
inlinevirtual
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
virtual
virtual void protocols::optimize_weights::DGBindOptEData::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
inlinevirtual
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
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.

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

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

References unbound_.

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

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: