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

#include <qsarOptFunc.hh>

Inheritance diagram for protocols::qsar::qsarOptFunc:
Inheritance graph
Collaboration diagram for protocols::qsar::qsarOptFunc:
Collaboration graph

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...
- Public Member Functions inherited from core::optimization::Multifunc
virtual ~Multifunc ()
 Destructor. More...
virtual bool abort_min (Multivec const &) const
 Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN! More...

Private Member Functions

qsarOptData get_struct_data (boost::uuids::uuid 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_

Additional Inherited Members

- Public Types inherited from core::optimization::Multifunc
- Protected Member Functions inherited from core::optimization::Multifunc
 Multifunc ()
 Default constructor. More...
 Multifunc (Multifunc const &)
 Copy constructor. More...
Multifunc const & operator= (Multifunc const &)
 Copy assignment. More...

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 ( )

Member Function Documentation

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

Error state reached – derivative does not match gradient.

Reimplemented from core::optimization::Multifunc.

qsarOptData protocols::qsar::qsarOptFunc::get_struct_data ( boost::uuids::uuid const &  struct_id)
core::Real protocols::qsar::qsarOptFunc::operator() ( core::optimization::Multivec const &  vars) const
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_

Referenced by operator()().

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

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

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

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

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

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

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

Referenced by get_struct_data(), and qsarOptFunc().

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

Referenced by qsarOptFunc(), and setup_data_map().

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

Referenced by get_struct_data(), and qsarOptFunc().

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