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< 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_

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
	)

References optimization, basic::database::safely_prepare_statement(), score_selection_, struct_id_selection_, and tag_activity_selection_.

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

Implements core::optimization::Multifunc.

References utility_exit_with_message.

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

References protocols::qsar::qsarOptData::activity, grid_indices_, basic::database::safely_read_from_database(), protocols::qsar::qsarOptData::score_map, score_selection_, tag, 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

virtual

Implements core::optimization::Multifunc.

References cutoff_, data_map_, grid_indices_, initial_values_, and 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(), basic::database::safely_read_from_database(), 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