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| SurfaceBackgroundEdge (AdditionalBackgroundNodesInteractionGraph< V, E, G > *owner, int first_class_node_index, int background_node_index) |
| main constructor More...
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| ~SurfaceBackgroundEdge () override |
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void | prepare_for_simulated_annealing () override |
| Invoked by AdditionalBackgroundNodesInteractionGraph::prepare_for_simulated_annealing. More...
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Real | get_surface_deltaE_for_substitution (int alt_state) |
| returns the change in surface energy produced by a background node in response to a considered state substitution of the first class node More...
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void | acknowledge_substitution_surface () |
| bookkeeping in response to the SurfaceNode committing the considered substitution More...
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void | acknowledge_state_change (int new_state) |
| bookkeeping in response to a SurfaceNode switching states (without having gone through the usual consider-substitution/commit-substitution pattern). More...
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Real | get_max_surface_deltaE_guess () const |
| Returns the value of max_surface_deltaE_last_50_commits_. More...
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unsigned int | count_static_memory () const override |
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unsigned int | count_dynamic_memory () const override |
| Returns an int representing the amount of memory in bytes used by this node. More...
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void | set_max_surface_deltaE () |
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SurfaceNode< V, E, G > * | get_surface_node () const |
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SurfaceBackgroundNode< V, E, G > * | get_surface_bg_node () const |
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virtual | ~BackgroundToFirstClassEdge () |
| virtual destructor. The edge removes itself from the graph by informing the two vertices its incident upon to drop it from their edge lists. Constant time edge removal. More...
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| BackgroundToFirstClassEdge (AdditionalBackgroundNodesInteractionGraph< V, E, G > *owner, int fc_node_index, int bg_node_index) |
| BackgroundToFirstClassEdge constructor - no default or copy constructors; no operator =. More...
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int | get_first_class_node_index () const |
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int | get_background_node_index () const |
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int | get_other_ind (FirstClassNode< V, E, G > *) const |
| returns the index of the second class node More...
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int | get_other_ind (BackgroundNode< V, E, G > *) const |
| returns the index of the first class node More...
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FirstClassNode< V, E, G > * | get_other_node (BackgroundNode< V, E, G > *) const |
| returns a pointer to the first class node More...
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BackgroundNode< V, E, G > * | get_other_node (FirstClassNode< V, E, G > *) const |
| returns a pointer to the second class node More...
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void | set_pos_in_owners_list (BackgroundEdgeListIter) |
| stores the iterator to this edge in the owning graph's list of background-to-first-class edges. More...
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void | set_pos_in_node_edgevector (FirstClassNode< V, E, G > *caller, int pos) |
| stores the index of this edge in its first class node's edge vector More...
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void | set_pos_in_node_edgevector (BackgroundNode< V, E, G > *caller, int pos) |
| stores the index of this edge in its second class node's edge vector More...
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bool | same_edge (int fc_node_index, int bg_node_index) const |
| returns true if this node is incident upon the two input vertex indices More...
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bool | bgtfce_marked_for_deletion () |
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template<typename V, typename E, typename G>
class core::pack::interaction_graph::SurfaceBackgroundEdge< V, E, G >
Defines an edge between a FirstClass (SurfaceNode) and a background node (SurfaceBackgroundNode)
In addition to implementing the virtual base class methods, this class additionally defines methods relating to keeping track of data relating to surface.
template<typename V , typename E , typename G >
returns the change in surface energy produced by a background node in response to a considered state substitution of the first class node
Need to tell the bg node that's not changing that the fc node is considering a change and what the alternate state it might change to is. Then that node can recompute it's change in se hp nb total hASA and return a change in score. Called once by acknowledge_state_change method in this class when blanket setting the state of all the nodes to zero during initialization.
- Parameters
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alt_state | - [in] - the alternate state (i.e. rotamer id) that the first class node is considering |