protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc Class Reference

Atom tree multifunction class. More...

#include <GriddedAtomTreeMultifunc.hh>

Inheritance diagram for protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc:

Public Member Functions
	GriddedAtomTreeMultifunc (LigandConformer &conf_in, core::pose::Pose &pose_in, GridScorer &scorefxn_in, core::optimization::MinimizerMap &min_map_in, bool debug=false)
	~GriddedAtomTreeMultifunc () override
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 Derived classes have the oportunity to now output and or analyze the two vars assignments vars, vars+delta where the derivatives are incorrect. 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 Attributes
LigandConformer &	conf_
core::pose::Pose &	pose_
GridScorer &	sf_
core::optimization::MinimizerMap &	min_map_
bool	debug_

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...

Detailed Description

Atom tree multifunction class.

Constructor & Destructor Documentation

GriddedAtomTreeMultifunc()

protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::GriddedAtomTreeMultifunc	(	LigandConformer &	conf_in,
		core::pose::Pose &	pose_in,
		GridScorer &	scorefxn_in,
		core::optimization::MinimizerMap &	min_map_in,
		bool	debug = false
	)

~GriddedAtomTreeMultifunc()

protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::~GriddedAtomTreeMultifunc ( )

override

Member Function Documentation

dfunc()

void protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::dfunc ( core::optimization::Multivec const &  vars, core::optimization::Multivec &  dE_dvars  ) const

overridevirtual

Implements core::optimization::Multifunc.

References core::kinematics::AtomTree::atom(), core::optimization::MinimizerMap::atom_derivatives(), core::optimization::DOF_Node::atom_id(), core::pose::Pose::atom_tree(), core::id::AtomID::atomno(), core::optimization::DOF_Node::atoms(), core::optimization::MinimizerMap::begin(), conf_, core::optimization::MinimizerMap::copy_dofs_to_pose(), debug_, protocols::ligand_docking::ga_ligand_dock::GridScorer::debug_deriv(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::kinematics::tree::Atom::dof(), protocols::ligand_docking::ga_ligand_dock::GridScorer::dof_derivative(), core::optimization::DOF_Node::dof_id(), core::optimization::MinimizerMap::end(), core::optimization::DOF_Node::F1(), core::optimization::DOF_Node::F2(), core::kinematics::tree::Atom::get_dof_axis_and_end_pos(), core::optimization::MinimizerMap::link_torsion_vectors(), min_map_, core::optimization::MinimizerMap::nangles(), core::optimization::numerical_derivative_check(), core::id::PHI, pose_, core::id::RB4, core::id::RB5, core::id::RB6, core::id::AtomID::rsd(), sf_, core::id::THETA, core::optimization::DOF_Node::torsion_id(), core::optimization::MinimizerMap::torsion_scale_factor(), core::optimization::DOF_Node::type(), and core::optimization::MinimizerMap::zero_torsion_vectors().

dump()

void protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::dump ( core::optimization::Multivec const &  , core::optimization::Multivec const &    ) const

overridevirtual

Error state reached – derivative does not match gradient Derived classes have the oportunity to now output and or analyze the two vars assignments vars, vars+delta where the derivatives are incorrect.

Reimplemented from core::optimization::Multifunc.

operator()()

core::Real protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::operator() ( core::optimization::Multivec const &  vars ) const

overridevirtual

Implements core::optimization::Multifunc.

References conf_, core::optimization::MinimizerMap::copy_dofs_to_pose(), min_map_, pose_, protocols::hybridization::score, protocols::ligand_docking::ga_ligand_dock::GridScorer::score(), and sf_.

Member Data Documentation

conf_

LigandConformer& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::conf_

private

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

debug_

bool protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::debug_

private

Referenced by dfunc().

min_map_

core::optimization::MinimizerMap& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::min_map_

private

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

pose_

core::pose::Pose& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::pose_

private

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

sf_

GridScorer& protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::sf_

private

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

---

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

• src/protocols/ligand_docking/GALigandDock/GriddedAtomTreeMultifunc.hh
• src/protocols/ligand_docking/GALigandDock/GriddedAtomTreeMultifunc.cc