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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
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Public Member Functions

 qsarOptFunc (utility::sql_database::sessionOP db_session, core::optimization::Multivec const &initial_values, std::map< std::string, core::Size > grid_indices)
 
 ~qsarOptFunc () override=default
 
void setup_data_map ()
 
void set_initial_values (core::optimization::Multivec const &initial_values)
 
core::Real operator() (core::optimization::Multivec const &vars) const override
 
void dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const override
 
void dump (core::optimization::Multivec const &vars, core::optimization::Multivec const &vars2) const override
 Error state reached – derivative does not match gradient. More...
 
- Public Member Functions inherited from core::optimization::Multifunc
 ~Multifunc () override=default
 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 (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_
 

Additional Inherited Members

- Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase parent
 
- Protected Member Functions inherited from core::optimization::Multifunc
 Multifunc ()
 Default constructor. More...
 
 Multifunc (Multifunc const &)
 Copy constructor. More...
 
Multifuncoperator= (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 grid_indices 
)
protocols::qsar::qsarOptFunc::~qsarOptFunc ( )
overridedefault

Member Function Documentation

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

Error state reached – derivative does not match gradient.

Reimplemented from core::optimization::Multifunc.

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
overridevirtual
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: