protocols::qsar::qsarOptFunc Class Reference

#include <qsarOptFunc.hh>

Inheritance diagram for protocols::qsar::qsarOptFunc:

Collaboration 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 > 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< 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::pointer::ReferenceCount	parent
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...

Detailed Description

Definition at line 45 of file qsarOptFunc.hh.

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
	)

Definition at line 31 of file qsarOptFunc.cc.

References score_selection_, struct_id_selection_, and tag_activity_selection_.

virtual protocols::qsar::qsarOptFunc::~qsarOptFunc ( )

inlinevirtual

Definition at line 55 of file qsarOptFunc.hh.

Member Function Documentation

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

virtual

Implements core::optimization::Multifunc.

Definition at line 109 of file qsarOptFunc.cc.

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.

Definition at line 114 of file qsarOptFunc.cc.

qsarOptData protocols::qsar::qsarOptFunc::get_struct_data ( boost::uuids::uuid const &  struct_id)

private

Definition at line 119 of file qsarOptFunc.cc.

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

virtual

Implements core::optimization::Multifunc.

Definition at line 79 of file qsarOptFunc.cc.

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)

Definition at line 74 of file qsarOptFunc.cc.

References initial_values_.

void protocols::qsar::qsarOptFunc::setup_data_map

(

)

Definition at line 60 of file qsarOptFunc.cc.

References data_map_, get_struct_data(), and struct_id_selection_.

Member Data Documentation

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

private

Definition at line 87 of file qsarOptFunc.hh.

Referenced by operator()().

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

private

Definition at line 81 of file qsarOptFunc.hh.

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

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

private

Definition at line 83 of file qsarOptFunc.hh.

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

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

private

Definition at line 82 of file qsarOptFunc.hh.

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

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

private

Definition at line 84 of file qsarOptFunc.hh.

Referenced by get_struct_data(), and qsarOptFunc().

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

private

Definition at line 85 of file qsarOptFunc.hh.

Referenced by qsarOptFunc(), and setup_data_map().

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

private

Definition at line 86 of file qsarOptFunc.hh.

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