core::pack::interaction_graph::SurfaceEdge< V, E, G > Class Template Reference

Defines a Surface edge which will be used in determining surface energy. More...

#include <SurfaceInteractionGraph.hh>

Inheritance diagram for core::pack::interaction_graph::SurfaceEdge< V, E, G >:

Public Types
typedef FirstClassEdge< V, E, G >	parent

Public Member Functions
	SurfaceEdge (G *owner, int node1, int node2)
	main constructor. No default, or copy constructors, no assignment operator More...
	~SurfaceEdge () override
void	acknowledge_state_zeroed_surface (int node_index)
	respond to when one of its vertices enters the "unassigned" state More...
Real	get_surface_deltaE_for_neighbor (int node_considering_substitution, int alt_state)
	returns the change in surface score for the neighbor of a node that is produced by the state substitution it is considering. More...
Real	get_current_two_body_energy () const
void	acknowledge_substitution_surface ()
	bookkeeping following the decision to substitute a nodes current state with the alternate it was asked to consider. More...
void	declare_energies_final () override
	Reduces memory usage in the two body energy table after the energy calculating function declares that the energies will not change thereafter. More...
void	prepare_for_simulated_annealing () override
	drops zero submatrices of the AminoAcidNeighborSparseMatrix and if the two_body_energies_ member then holds nothing, it checks whether or not its incident nodes have any sphere overlaps. If they don't then the edge deletes itself. More...
virtual unsigned int	getMemoryUsageInBytes () const
Real	get_max_surface_deltaE_guess (int node_changing) const
unsigned int	count_static_memory () const override
unsigned int	count_dynamic_memory () const override
void	set_max_surface_deltaE ()
SurfaceNode< V, E, G > *	get_surface_node (int index)
Public Member Functions inherited from core::pack::interaction_graph::FirstClassEdge< V, E, G >
	~FirstClassEdge () override
	FirstClassEdge destructor. More...
	FirstClassEdge (G *owner, int first_node_ind, int second_node_ind)
	FirstClassEdge constructor. More...
unsigned int	count_dynamic_memory () const override

Private Member Functions
void	inform_non_changing_node_of_neighbors_change ()
	tells the node that isn't considering a substitution or changing state that its neighbor who is has changed. More...
void	track_max_magnitude_surface_deltaE ()
	Keeps track of the maximum surface deltaE seen in the last 50 commits. More...
	SurfaceEdge ()
	SurfaceEdge (SurfaceEdge< V, E, G > const &)
SurfaceEdge< V, E, G > &	operator= (SurfaceEdge< V, E, G > const &)

Private Attributes
int	node_changing_
int	node_not_changing_
int	nodes_curr_states_ [2]
int	nodes_alt_states_ [2]
Real	max_surface_deltaE_last_50_commits_ [2]
Real	max_surface_deltaE_recent_50_commits_ [2]
Real	magnitude_last_surface_deltaE_ [2]
int	num_surface_deltaE_observations_since_update_ [2]

Detailed Description

template<typename V, typename E, typename G>
class core::pack::interaction_graph::SurfaceEdge< V, E, G >

Defines a Surface edge which will be used in determining surface energy.

Member Typedef Documentation

template<typename V, typename E, typename G>

typedef FirstClassEdge< V, E, G > core::pack::interaction_graph::SurfaceEdge< V, E, G >::parent

Constructor & Destructor Documentation

template<typename V , typename E , typename G >

core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge	(	G *	owner,
		int	node1,
		int	node2
	)

main constructor. No default, or copy constructors, no assignment operator

Parameters

owner

- [in] - the owning interaction graph object node1 - [in] - the index of the lower-indexed SurfaceNode node2 - [in] - the index of the higher-indexed SurfaceNode

References core::pack::interaction_graph::SurfaceEdge< V, E, G >::magnitude_last_surface_deltaE_, core::pack::interaction_graph::SurfaceEdge< V, E, G >::max_surface_deltaE_last_50_commits_, core::pack::interaction_graph::SurfaceEdge< V, E, G >::max_surface_deltaE_recent_50_commits_, core::pack::interaction_graph::SurfaceEdge< V, E, G >::nodes_alt_states_, core::pack::interaction_graph::SurfaceEdge< V, E, G >::nodes_curr_states_, and core::pack::interaction_graph::SurfaceEdge< V, E, G >::num_surface_deltaE_observations_since_update_.

template<typename V , typename E , typename G >

core::pack::interaction_graph::SurfaceEdge< V, E, G >::~SurfaceEdge ( )

override

template<typename V, typename E, typename G>

core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge ( )

private

template<typename V, typename E, typename G>

core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge ( SurfaceEdge< V, E, G > const &  )

private

Member Function Documentation

template<typename V , typename E , typename G >

void core::pack::interaction_graph::SurfaceEdge< V, E, G >::acknowledge_state_zeroed_surface

(

int

node_that_changed

)

respond to when one of its vertices enters the "unassigned" state

Parameters

node_that_changed

- [in] - the index of the node that changed

template<typename V , typename E , typename G >

void core::pack::interaction_graph::SurfaceEdge< V, E, G >::acknowledge_substitution_surface

(

)

bookkeeping following the decision to substitute a nodes current state with the alternate it was asked to consider.

template<typename V , typename E , typename G >

unsigned int core::pack::interaction_graph::SurfaceEdge< V, E, G >::count_dynamic_memory ( ) const

override

template<typename V , typename E , typename G >

unsigned int core::pack::interaction_graph::SurfaceEdge< V, E, G >::count_static_memory ( ) const

override

template<typename V , typename E , typename G >

void core::pack::interaction_graph::SurfaceEdge< V, E, G >::declare_energies_final ( )

override

Reduces memory usage in the two body energy table after the energy calculating function declares that the energies will not change thereafter.

Remarks

(all by apl) In the PDEdge's version of this method, after invoking two_body_energies_.drop_zero_submatrices_where_possible(); the PDEdge checks if the two body energy table it now holds is empty. If the table is empty, the edge deletes itself.

A SASAEdge should not delete itself if the pair energies are all zero since the Minkowski sum of a water and a van der Waal's sphere extends further out from an atoms center than its (lj_atr, lj_rep, lksolv) interaction sphere. However, if a SASAEdge holds no pair energies, it's a very good candidate for removal – it just first needs to check that no (vdw + 1.4 A) spheres overlap between any pair of rotamers on the edges it connects.

template<typename V, typename E, typename G>

Real core::pack::interaction_graph::SurfaceEdge< V, E, G >::get_current_two_body_energy

(

)

const

template<typename V , typename E , typename G >

Real core::pack::interaction_graph::SurfaceEdge< V, E, G >::get_max_surface_deltaE_guess

(

int

node_changing

)

const

template<typename V , typename E , typename G >

Real core::pack::interaction_graph::SurfaceEdge< V, E, G >::get_surface_deltaE_for_neighbor	(	int	node_considering_substitution,
		int	alt_state
	)

returns the change in surface score for the neighbor of a node that is produced by the state substitution it is considering.

Need to tell the node that's not changing which node is considering the change and what the alternate state it might change to is. Then that node can recompute it's change in se hp nb count and return a change in score.

template<typename V, typename E, typename G>

SurfaceNode< V, E, G >* core::pack::interaction_graph::SurfaceEdge< V, E, G >::get_surface_node ( int  index )

inline

template<typename V , typename E , typename G >

unsigned int core::pack::interaction_graph::SurfaceEdge< V, E, G >::getMemoryUsageInBytes ( ) const

virtual

Remarks

Not implemented.

template<typename V , typename E , typename G >

void core::pack::interaction_graph::SurfaceEdge< V, E, G >::inform_non_changing_node_of_neighbors_change ( )

inlineprivate

tells the node that isn't considering a substitution or changing state that its neighbor who is has changed.

template<typename V, typename E, typename G>

SurfaceEdge< V, E, G >& core::pack::interaction_graph::SurfaceEdge< V, E, G >::operator= ( SurfaceEdge< V, E, G > const &  )

private

template<typename V , typename E , typename G >

void core::pack::interaction_graph::SurfaceEdge< V, E, G >::prepare_for_simulated_annealing ( )

override

drops zero submatrices of the AminoAcidNeighborSparseMatrix and if the two_body_energies_ member then holds nothing, it checks whether or not its incident nodes have any sphere overlaps. If they don't then the edge deletes itself.

template<typename V, typename E, typename G>

void core::pack::interaction_graph::SurfaceEdge< V, E, G >::set_max_surface_deltaE ( )

inline

References core::pack::interaction_graph::SurfaceEdge< V, E, G >::max_surface_deltaE_last_50_commits_.

template<typename V , typename E , typename G >

void core::pack::interaction_graph::SurfaceEdge< V, E, G >::track_max_magnitude_surface_deltaE ( )

private

Keeps track of the maximum surface deltaE seen in the last 50 commits.

Member Data Documentation

template<typename V, typename E, typename G>

Real core::pack::interaction_graph::SurfaceEdge< V, E, G >::magnitude_last_surface_deltaE_[2]

private

Referenced by core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge().

template<typename V, typename E, typename G>

Real core::pack::interaction_graph::SurfaceEdge< V, E, G >::max_surface_deltaE_last_50_commits_[2]

private

Referenced by core::pack::interaction_graph::SurfaceEdge< V, E, G >::set_max_surface_deltaE(), and core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge().

template<typename V, typename E, typename G>

Real core::pack::interaction_graph::SurfaceEdge< V, E, G >::max_surface_deltaE_recent_50_commits_[2]

private

Referenced by core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge().

template<typename V, typename E, typename G>

int core::pack::interaction_graph::SurfaceEdge< V, E, G >::node_changing_

private

template<typename V, typename E, typename G>

int core::pack::interaction_graph::SurfaceEdge< V, E, G >::node_not_changing_

private

template<typename V, typename E, typename G>

int core::pack::interaction_graph::SurfaceEdge< V, E, G >::nodes_alt_states_[2]

private

Referenced by core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge().

template<typename V, typename E, typename G>

int core::pack::interaction_graph::SurfaceEdge< V, E, G >::nodes_curr_states_[2]

private

Referenced by core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge().

template<typename V, typename E, typename G>

int core::pack::interaction_graph::SurfaceEdge< V, E, G >::num_surface_deltaE_observations_since_update_[2]

private

Referenced by core::pack::interaction_graph::SurfaceEdge< V, E, G >::SurfaceEdge().

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

• src/core/pack/interaction_graph/SurfaceInteractionGraph.hh