Rosetta Core  2014.35
Public Types | Public Member Functions | Private Attributes | List of all members
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::Posepose_
 
utility::vector1
< conformation::ResidueCOP >
const & 
bg_residues_
 
scoring::ScoreFunction const & sfxn_
 
scoring::MinimizationGraphg_
 
CartSCMinMinimizerMapscminmap_
 
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

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
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

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()().


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