DoubleLazyInteractionGraph.hh File Reference

Interaction graph that computes each rotamer pair energy at most once. More...

#include <core/pack/interaction_graph/DoubleLazyInteractionGraph.fwd.hh>
#include <core/pack/interaction_graph/OnTheFlyInteractionGraph.hh>
#include <core/pack_basic/RotamerSetsBase.fwd.hh>
#include <utility/in_place_list.fwd.hh>
#include <utility/vector0.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <utility/vector1.hh>

Classes
class	core::pack::interaction_graph::DoubleLazyNode
class	core::pack::interaction_graph::DoubleLazyEdge
class	core::pack::interaction_graph::DoubleLazyInteractionGraph
	The double lazy interaction graph is primarily useful for multistate design where one is interested in knowing at particular edge, all of the rotamer pair energies for a particular amino acid assignment. The double lazy interaction graph is lazy in two ways: first, in delaying the computation of rotamer pair energies until they are needed, and second, in delaying the allocation of memory for rotamer pair energies until that memory is needed. The DLIG will do one of two things once it allocates space for a block of rotamer pairs: 1) In its standard operating behavior, it will leave that space allocated until the graph is destroyed, which means that the energies it stores in that block will never be computed more than once; or 2) In its alternate operating behavior, the LMIG will deallocate some of those blocks to make sure that it never uses more than some maximum amount of memory on RPEs. More...

Namespaces
	core
	A class for reading in the atom type properties.
	core::pack
	core::pack::interaction_graph

Detailed Description

Interaction graph that computes each rotamer pair energy at most once.

Author

Andrew Leaver-Fay (aleav.nosp@m.erfa.nosp@m.y@gma.nosp@m.il.c.nosp@m.om)