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protocols::optimize_weights::DDGMutationOptEData Class Reference

#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::DDGMutationOptEData:
Inheritance graph
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Public Types

typedef core::chemical::AA AA
 
- 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
 

Public Member Functions

 DDGMutationOptEData ()
 
 ~DDGMutationOptEData () override
 
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
 
Real process_score (std::ostream &ostr, bool print, 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
 
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 &outfile) const override
 
void read_from_file (std::ifstream &infile) override
 
void write_to_binary_file (std::ofstream &outfile) const override
 
void read_from_binary_file (std::ifstream &infile) override
 
core::Size memory_use () const override
 
void set_wt_aa (AA wt_aa)
 
void set_mut_aa (AA mut_aa)
 
void set_experimental_ddg (Real ddg)
 
void add_wt (SingleStructureDataOP wt)
 
void add_mutant (SingleStructureDataOP mut)
 
- Public Member Functions inherited from protocols::optimize_weights::OptEPositionData
 OptEPositionData ()
 
 ~OptEPositionData () override
 
void tag (std::string const &tag_in)
 
std::string const & tag () const
 

Protected Attributes

Real experimental_ddG_
 
AA wt_aa_
 
AA mut_aa_
 
SingleStructureDataOPs wts_
 
SingleStructureDataOPs muts_
 

Additional Inherited Members

- 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...
 

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::optimize_weights::DDGMutationOptEData::DDGMutationOptEData ( )

Referenced by memory_use().

protocols::optimize_weights::DDGMutationOptEData::~DDGMutationOptEData ( )
overridedefault

Member Function Documentation

void protocols::optimize_weights::DDGMutationOptEData::add_mutant ( SingleStructureDataOP  mut)

References muts_.

void protocols::optimize_weights::DDGMutationOptEData::add_wt ( SingleStructureDataOP  wt)

References wts_.

Real protocols::optimize_weights::DDGMutationOptEData::get_score ( optimization::Multivec const &  component_weights,
optimization::Multivec const &  vars,
optimization::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 process_score(), and protocols::optimize_weights::TR().

Size protocols::optimize_weights::DDGMutationOptEData::memory_use ( ) const
overridevirtual
void protocols::optimize_weights::DDGMutationOptEData::print_score ( std::ostream &  ostr,
optimization::Multivec const &  component_weights,
optimization::Multivec const &  vars,
optimization::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 process_score().

Real protocols::optimize_weights::DDGMutationOptEData::process_score ( std::ostream &  ostr,
bool  print,
optimization::Multivec const &  component_weights,
optimization::Multivec const &  vars,
optimization::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
void protocols::optimize_weights::DDGMutationOptEData::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 muts_, protocols::optimize_weights::OptEPositionData::update_range(), and wts_.

void protocols::optimize_weights::DDGMutationOptEData::read_from_binary_file ( std::ifstream &  infile)
overridevirtual
void protocols::optimize_weights::DDGMutationOptEData::read_from_file ( std::ifstream &  infile)
overridevirtual
void protocols::optimize_weights::DDGMutationOptEData::set_experimental_ddg ( Real  ddg)

References experimental_ddG_.

void protocols::optimize_weights::DDGMutationOptEData::set_mut_aa ( AA  mut_aa)

References mut_aa_.

void protocols::optimize_weights::DDGMutationOptEData::set_wt_aa ( AA  wt_aa)

References wt_aa_.

Size protocols::optimize_weights::DDGMutationOptEData::size ( ) const
overridevirtual
OptEPositionDataType protocols::optimize_weights::DDGMutationOptEData::type ( ) const
overridevirtual
void protocols::optimize_weights::DDGMutationOptEData::write_to_binary_file ( std::ofstream &  outfile) const
overridevirtual
void protocols::optimize_weights::DDGMutationOptEData::write_to_file ( std::ofstream &  outfile) const
overridevirtual

Member Data Documentation

Real protocols::optimize_weights::DDGMutationOptEData::experimental_ddG_
protected
AA protocols::optimize_weights::DDGMutationOptEData::mut_aa_
protected

Referenced by process_score(), and set_mut_aa().

SingleStructureDataOPs protocols::optimize_weights::DDGMutationOptEData::muts_
protected
AA protocols::optimize_weights::DDGMutationOptEData::wt_aa_
protected

Referenced by process_score(), and set_wt_aa().

SingleStructureDataOPs protocols::optimize_weights::DDGMutationOptEData::wts_
protected

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