core::pack::scmin::CartSCMinMultifunc Class Reference

#include <CartSCMinMultifunc.hh>

Public Types
typedef optimization::Multivec	Multivec
Public Types inherited from core::optimization::Multifunc
typedef utility::pointer::ReferenceCount	parent

Public Member Functions
	CartSCMinMultifunc (pose::Pose &p, utility::vector1< conformation::ResidueCOP > const &bg_residues, scoring::ScoreFunction const &sfxn, scoring::MinimizationGraph &mingraph, SCMinMinimizerMap &scminmap)
	Constructor. The pose is only modified during setup-for-scoring calls. Its residue objects are untouched (though they are accessed). The CartSCMinMultifunc modifies the residues that are contained in the SCMinMinimizerMap's AtomTreeCollection. The minmap also describes which degrees of freedom are free. The minimization graph should have already been setup so that its edges connect all neighboring residues which will be involved in the minimization: any residue that's being minimized must have all of its neighbors represented by edges in the graph. Active edges and nodes must already have had "setup_for_minimizing_for_{residue/residue_pair}" invoked: basically, the CartSCMinMultifunc is absolved of all responsibility for setting up. More...
virtual	~CartSCMinMultifunc ()
virtual Real	operator() (Multivec const &chi) const
virtual void	dfunc (Multivec const &chi, Multivec &dE_dchi) const
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...
virtual void	dump (Multivec const &, Multivec const &) const
	Error state reached; dump out something corresponding to the var assignment. Default base class implementation: no_op();. More...
Public Member Functions inherited from core::optimization::Multifunc
virtual	~Multifunc ()
	Destructor. More...

Private Attributes
pose::Pose &	pose_
utility::vector1 < conformation::ResidueCOP > const &	bg_residues_
scoring::ScoreFunction const &	sfxn_
scoring::MinimizationGraph &	g_
CartSCMinMinimizerMap &	scminmap_
scoring::ScoreTypes	scoretypes_

Additional Inherited Members
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...

Member Typedef Documentation

typedef optimization::Multivec core::pack::scmin::CartSCMinMultifunc::Multivec

Constructor & Destructor Documentation

core::pack::scmin::CartSCMinMultifunc::CartSCMinMultifunc	(	pose::Pose &	p,
		utility::vector1< conformation::ResidueCOP > const &	bg_residues,
		scoring::ScoreFunction const &	sfxn,
		scoring::MinimizationGraph &	mingraph,
		SCMinMinimizerMap &	scminmap
	)

Constructor. The pose is only modified during setup-for-scoring calls. Its residue objects are untouched (though they are accessed). The CartSCMinMultifunc modifies the residues that are contained in the SCMinMinimizerMap's AtomTreeCollection. The minmap also describes which degrees of freedom are free. The minimization graph should have already been setup so that its edges connect all neighboring residues which will be involved in the minimization: any residue that's being minimized must have all of its neighbors represented by edges in the graph. Active edges and nodes must already have had "setup_for_minimizing_for_{residue/residue_pair}" invoked: basically, the CartSCMinMultifunc is absolved of all responsibility for setting up.

core::pack::scmin::CartSCMinMultifunc::~CartSCMinMultifunc ( )

virtual

Member Function Documentation

bool core::pack::scmin::CartSCMinMultifunc::abort_min ( Multivec const &  ) const

virtual

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!

Reimplemented from core::optimization::Multifunc.

void core::pack::scmin::CartSCMinMultifunc::dfunc ( Multivec const &  chi, Multivec &  dE_dchi  ) const

virtual

Implements core::optimization::Multifunc.

References core::pack::scmin::CartSCMinMinimizerMap::active_residue(), core::pack::scmin::CartSCMinMinimizerMap::assign_dofs_to_mobile_residues(), core::pack::scmin::SCMinMinimizerMap::atom_derivatives(), bg_residues_, core::id::CHI, core::pack::scmin::CartSCMinMinimizerMap::dm(), core::graph::Node::edge_list_begin(), core::graph::Node::edge_list_end(), core::scoring::eval_atom_derivatives_for_minedge(), core::scoring::eval_atom_derivatives_for_minnode(), core::scoring::eval_dof_deriv_for_minnode(), g_, core::pack::scmin::CartSCMinMinimizerMap::get_atom(), core::pack::scmin::CartSCMinMinimizerMap::get_atom_index(), core::scoring::MinimizationGraph::get_minimization_node(), core::graph::Graph::get_node(), core::pack::scmin::CartSCMinMinimizerMap::n_dof_nodes(), core::pack::scmin::CartSCMinMinimizerMap::nactive_residues(), pose_, core::pack::scmin::CartSCMinMinimizerMap::residue(), scminmap_, scoring, core::scoring::MinimizationNode::setup_for_derivatives(), sfxn_, core::optimization::tors_deriv_to_cartesian(), core::scoring::ScoreFunction::weights(), and core::pack::scmin::CartSCMinMinimizerMap::zero_atom_derivative_vectors().

void core::pack::scmin::CartSCMinMultifunc::dump ( Multivec const &  , Multivec const &    ) const

virtual

Error state reached; dump out something corresponding to the var assignment. Default base class implementation: no_op();.

Reimplemented from core::optimization::Multifunc.

Real core::pack::scmin::CartSCMinMultifunc::operator() ( Multivec const &  chi ) const

virtual

Implements core::optimization::Multifunc.

References core::pack::scmin::CartSCMinMinimizerMap::active_residue(), core::pack::scmin::CartSCMinMinimizerMap::assign_dofs_to_mobile_residues(), bg_residues_, core::graph::Node::const_edge_list_begin(), core::graph::Node::const_edge_list_end(), core::pack::scmin::CartSCMinMinimizerMap::dm(), core::scoring::EMapVector::dot(), core::graph::Node::edge_list_begin(), core::graph::Node::edge_list_end(), core::scoring::eval_res_onebody_energies_for_minnode(), core::scoring::eval_res_pair_energy_for_minedge(), g_, core::scoring::MinimizationGraph::get_minimization_node(), core::graph::Graph::get_node(), core::pack::scmin::CartSCMinMinimizerMap::nactive_residues(), pose_, core::pack::scmin::CartSCMinMinimizerMap::residue(), scminmap_, scoretypes_, scoring, core::scoring::MinimizationNode::setup_for_scoring(), sfxn_, and core::scoring::ScoreFunction::weights().

Member Data Documentation

utility::vector1< conformation::ResidueCOP > const& core::pack::scmin::CartSCMinMultifunc::bg_residues_

private

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

scoring::MinimizationGraph& core::pack::scmin::CartSCMinMultifunc::g_

private

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

pose::Pose& core::pack::scmin::CartSCMinMultifunc::pose_

private

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

CartSCMinMinimizerMap& core::pack::scmin::CartSCMinMultifunc::scminmap_

private

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

scoring::ScoreTypes core::pack::scmin::CartSCMinMultifunc::scoretypes_

private

Referenced by operator()().

scoring::ScoreFunction const& core::pack::scmin::CartSCMinMultifunc::sfxn_

private

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

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

• src/core/pack/scmin/CartSCMinMultifunc.hh
• src/core/pack/scmin/CartSCMinMultifunc.cc