Rosetta Protocols  2014.35
Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::qsar::qsarOptFunc Class Reference

#include <qsarOptFunc.hh>

Public Member Functions

 qsarOptFunc (utility::sql_database::sessionOP db_session, core::optimization::Multivec const &initial_values, std::map< std::string, core::Size > const &grid_indices)
 
virtual ~qsarOptFunc ()
 
void setup_data_map ()
 
void set_initial_values (core::optimization::Multivec const &initial_values)
 
virtual core::Real operator() (core::optimization::Multivec const &vars) const
 
virtual void dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
 
virtual void dump (core::optimization::Multivec const &vars, core::optimization::Multivec const &vars2) const
 Error state reached – derivative does not match gradient. More...
 

Private Member Functions

qsarOptData get_struct_data (core::Size const &struct_id)
 

Private Attributes

std::list< qsarOptDatadata_map_
 
core::optimization::Multivec initial_values_
 
std::map< std::string, core::Sizegrid_indices_
 
cppdb::statement score_selection_
 
cppdb::statement struct_id_selection_
 
cppdb::statement tag_activity_selection_
 
core::Real cutoff_
 

Constructor & Destructor Documentation

protocols::qsar::qsarOptFunc::qsarOptFunc ( utility::sql_database::sessionOP  db_session,
core::optimization::Multivec const &  initial_values,
std::map< std::string, core::Size > const &  grid_indices 
)
virtual protocols::qsar::qsarOptFunc::~qsarOptFunc ( )
inlinevirtual

Member Function Documentation

void protocols::qsar::qsarOptFunc::dfunc ( core::optimization::Multivec const &  vars,
core::optimization::Multivec dE_dvars 
) const
virtual
void protocols::qsar::qsarOptFunc::dump ( core::optimization::Multivec const &  vars,
core::optimization::Multivec const &  vars2 
) const
virtual

Error state reached – derivative does not match gradient.

Reimplemented from core::optimization::Multifunc.

References utility_exit_with_message.

qsarOptData protocols::qsar::qsarOptFunc::get_struct_data ( core::Size const &  struct_id)
private
core::Real protocols::qsar::qsarOptFunc::operator() ( core::optimization::Multivec const &  vars) const
virtual
void protocols::qsar::qsarOptFunc::set_initial_values ( core::optimization::Multivec const &  initial_values)

References initial_values_.

void protocols::qsar::qsarOptFunc::setup_data_map ( )

Member Data Documentation

core::Real protocols::qsar::qsarOptFunc::cutoff_
private

Referenced by operator()().

std::list<qsarOptData> protocols::qsar::qsarOptFunc::data_map_
private

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

std::map<std::string,core::Size> protocols::qsar::qsarOptFunc::grid_indices_
private

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

core::optimization::Multivec protocols::qsar::qsarOptFunc::initial_values_
private

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

cppdb::statement protocols::qsar::qsarOptFunc::score_selection_
private

Referenced by get_struct_data(), and qsarOptFunc().

cppdb::statement protocols::qsar::qsarOptFunc::struct_id_selection_
private

Referenced by qsarOptFunc(), and setup_data_map().

cppdb::statement protocols::qsar::qsarOptFunc::tag_activity_selection_
private

Referenced by get_struct_data(), and qsarOptFunc().


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