protocols::qsar::qsarOptFunc Class Reference

#include <qsarOptFunc.hh>

Inheritance diagram for protocols::qsar::qsarOptFunc:

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< qsarOptData >	data_map_
core::optimization::Multivec	initial_values_
std::map< std::string, core::Size >	grid_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...
Multifunc &	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 >	grid_indices
	)

References score_selection_, struct_id_selection_, and tag_activity_selection_.

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

Implements core::optimization::Multifunc.

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

References protocols::qsar::qsarOptData::activity, grid_indices_, protocols::qsar::qsarOptData::score_map, score_selection_, protocols::qsar::qsarOptData::tag, and tag_activity_selection_.

Referenced by setup_data_map().

core::Real protocols::qsar::qsarOptFunc::operator() ( core::optimization::Multivec const &  vars ) const

overridevirtual

Implements core::optimization::Multifunc.

References cutoff_, data_map_, grid_indices_, initial_values_, and core::scoring::total_score.

void protocols::qsar::qsarOptFunc::set_initial_values

(

core::optimization::Multivec const &

initial_values

)

References initial_values_.

void protocols::qsar::qsarOptFunc::setup_data_map

(

)

References data_map_, get_struct_data(), and struct_id_selection_.

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().

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

• src/protocols/qsar/qsarOptFunc.hh
• src/protocols/qsar/qsarOptFunc.cc