A lightweight version of the RotamerDots class. Used to cache overlap between interaction graph Nodes and BGNodes. More...

#include <RotamerDots.hh>

Public Member Functions
	RotamerDotsCache ()

	RotamerDotsCache (core::Size num_atoms)

	RotamerDotsCache (RotamerDotsCache const &rhs)
	copy constructor More...

RotamerDotsCache const &	operator= (RotamerDotsCache const &rhs)
	assignment operator More...

	~RotamerDotsCache ()

void	resize (core::Size num_atoms)

void	zero ()
	sets the dot counts to zero for all atoms More...

void	increment_count (utility::vector1< utility::vector1< ObjexxFCL::ubyte > > &covered)
	increments the dot coverage counts for all atoms in the cache More...

void	write_to_compact_array (utility::vector1< utility::vector1< ObjexxFCL::ubyte > > &compact) const

void	print_bit_string (utility::vector1< ObjexxFCL::ubyte > &values) const

void	print (std::ostream &os) const

utility::vector1< DotSphere > const &	get_atom_counts () const

Private Attributes
utility::vector1< DotSphere >	atom_counts_

Friends
class	RotamerDots

Detailed Description

A lightweight version of the RotamerDots class. Used to cache overlap between interaction graph Nodes and BGNodes.

RotamerDotsCache

Detailed:: During packing, when a first class node has to respond to another Node changing state, it's faster to decrement the coverage the previous state produced and increment the coverage the new state produces than to completely recalculate how the new state overlaps the node. But instead of holding that coverage information in a RotamerDots object (which does alot of other things), hold it in this cache class instead.

Constructor & Destructor Documentation

core::pack::interaction_graph::RotamerDotsCache::RotamerDotsCache ( )

RotamerDotsCache::RotamerDotsCache

core::pack::interaction_graph::RotamerDotsCache::RotamerDotsCache ( core::Size num_atoms )

RotamerDotsCache::RotamerDotsCache

References core::pack::interaction_graph::RotamerDots::atom_counts_.

core::pack::interaction_graph::RotamerDotsCache::RotamerDotsCache ( RotamerDotsCache const & rhs )

copy constructor

RotamerDotsCache::RotamerDotsCache

core::pack::interaction_graph::RotamerDotsCache::~RotamerDotsCache ( )

RotamerDotsCache::~RotamerDotsCache

Member Function Documentation

utility::vector1< DotSphere > const& core::pack::interaction_graph::RotamerDotsCache::get_atom_counts ( ) const

inline

References atom_counts_.

void core::pack::interaction_graph::RotamerDotsCache::increment_count ( utility::vector1< utility::vector1< ObjexxFCL::ubyte > > & covered )

increments the dot coverage counts for all atoms in the cache

RotamerDotsCache::increment_count

Parameters

covered - [in] - compact ubyte array of dots; '1' for any covered dot for the vdw + 1.4 A sphere

References atom_counts_.

Referenced by core::pack::interaction_graph::RotamerDots::get_overlap_cache().

RotamerDotsCache const & core::pack::interaction_graph::RotamerDotsCache::operator= ( RotamerDotsCache const & rhs )

assignment operator

RotamerDotsCache::operator=

References atom_counts_.

void core::pack::interaction_graph::RotamerDotsCache::print ( std::ostream & os ) const

RotamerDotsCache::print()

References atom_counts_, and core::chemical::element::I.

void core::pack::interaction_graph::RotamerDotsCache::print_bit_string ( utility::vector1< ObjexxFCL::ubyte > & values ) const

RotamerDotsCache::print()

void core::pack::interaction_graph::RotamerDotsCache::resize ( core::Size num_atoms )

RotamerDotsCache::resize

References atom_counts_.

void core::pack::interaction_graph::RotamerDotsCache::write_to_compact_array ( utility::vector1< utility::vector1< ObjexxFCL::ubyte > > & compact ) const

RotamerDotsCache::write_to_compact_array

Detailed:: Called by BGEdges with a reference to a vector1 of vector1 of ubytes representing where to put the compact (count) based representation of all the atom overlap masks.

Note: This method only writes the standard SASA dot counts to the passed in array. No version of this function exists for expanded polar atom SASA dot counts.

References atom_counts_.

void core::pack::interaction_graph::RotamerDotsCache::zero ( )

sets the dot counts to zero for all atoms

RotamerDotsCache::zero