interaction_graph¶
Bindings for protocols::flexpack::interaction_graph namespace
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge¶
Bases:
EdgeBase
- acknowledge_partial_state_assignment(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge, node_index: int, new_state: int, state_info: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::acknowledge_partial_state_assignment(int, int, const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &) –> void
- alt_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::alt_energy() const –> float
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::count_dynamic_memory() const –> unsigned int
- count_static_memory(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::count_static_memory() const –> unsigned int
- cur_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::cur_energy() const –> float
- declare_energies_final(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) None ¶
C++: core::pack::interaction_graph::EdgeBase::declare_energies_final() –> void
- edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) float ¶
C++: core::pack::interaction_graph::EdgeBase::edge_weight() const –> double
- get_first_node_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_first_node_ind() const –> int
- get_nodes_from_same_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::get_nodes_from_same_flexseg() const –> bool
- get_other_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_other_ind(int) const –> int
- get_other_node(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::EdgeBase::get_other_node(int) const –> class core::pack::interaction_graph::NodeBase *
- get_owner(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) core::pack::interaction_graph::InteractionGraphBase ¶
C++: core::pack::interaction_graph::EdgeBase::get_owner() –> class core::pack::interaction_graph::InteractionGraphBase *
- get_second_node_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_second_node_ind() const –> int
- marked_for_deletion(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) bool ¶
Has this edge indicated that it can be deleted?
C++: core::pack::interaction_graph::EdgeBase::marked_for_deletion() const –> bool
- note_state_substitution_accepted(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) None ¶
Copy alt data to current data after a state substitution
C++: protocols::flexpack::interaction_graph::FlexbbEdge::note_state_substitution_accepted() –> void
- prepare_for_simulated_annealing(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) None ¶
C++: core::pack::interaction_graph::EdgeBase::prepare_for_simulated_annealing() –> void
- reset_alternate_states_for_uncommited_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) None ¶
- After a rejected state substitution, the FlexbbNode will call this function
to reset the alt_state data to establish the invariant that the alternate state held on the flexbb edges reflect the the current state of those nodes not considering a state substitution
C++: protocols::flexpack::interaction_graph::FlexbbEdge::reset_alternate_states_for_uncommited_substitution() –> void
- same_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, node1: int, node2: int) bool ¶
C++: core::pack::interaction_graph::EdgeBase::same_edge(int, int) const –> bool
- set_alt_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge, node_index: int, new_state: int, state_info: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) None ¶
- Called by FlexbbNode in prepare_for_bb_jump: Edges must know the alternate
states that nodes are considering. Precondition: alt_state_ for a fixed node must match its cur_state_
C++: protocols::flexpack::interaction_graph::FlexbbEdge::set_alt_state(int, int, const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &) –> void
- set_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, weight: float) None ¶
C++: core::pack::interaction_graph::EdgeBase::set_edge_weight(double) –> void
- set_pos_in_node_edgevector(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int, position: int) None ¶
C++: core::pack::interaction_graph::EdgeBase::set_pos_in_node_edgevector(int, int) –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbIGFactory¶
Bases:
pybind11_object
- static create_flexbb_interaction_graph(task: pyrosetta.rosetta.core.pack.task.PackerTask, flexrots: protocols::flexpack::rotamer_set::FlexbbRotamerSets, pose: pyrosetta.rosetta.core.pose.Pose, scorefxn: pyrosetta.rosetta.core.scoring.ScoreFunction) protocols::flexpack::interaction_graph::FlexbbInteractionGraph ¶
C++: protocols::flexpack::interaction_graph::FlexbbIGFactory::create_flexbb_interaction_graph(const class core::pack::task::PackerTask &, const class protocols::flexpack::rotamer_set::FlexbbRotamerSets &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &) –> class std::shared_ptr<class protocols::flexpack::interaction_graph::FlexbbInteractionGraph>
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph¶
Bases:
InteractionGraphBase
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- class Subsitution¶
Bases:
pybind11_object
Members:
SC_ONLY
BOTH_SC_AND_BB
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- property name¶
- property value¶
- add_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_edge(int, int) –> void
- add_to_nodes_one_body_energy(*args, **kwargs)¶
Overloaded function.
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.utility.vector1_float) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class utility::vector1<float, class std::allocator<float> > &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class ObjexxFCL::FArray1<float> &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, state_id: int, one_body_energy: float) -> None
interface to PrecomputedPairEnergiesNode::add_to_nodes_one_body_energy
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, int, const float) –> void
- add_to_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_one_body_energies(class ObjexxFCL::FArray1<float> &) –> void
- any_vertex_state_unassigned(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::any_vertex_state_unassigned() const –> bool
- assign(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, : pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase ¶
C++: core::pack::interaction_graph::AnnealableGraphBase::operator=(const class core::pack::interaction_graph::AnnealableGraphBase &) –> class core::pack::interaction_graph::AnnealableGraphBase &
- blanket_assign_state_0(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::blanket_assign_state_0() –> void
- clean_up_after_packing(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
Provide the opportunity for an AnnealableGraph to clean up cached data in the pose or inside itself after packing.
Base class function does nothing; may be overridden in derived classes.
Vikram K. Mulligan (vmullig.edu).
C++: core::pack::interaction_graph::AnnealableGraphBase::clean_up_after_packing(class core::pose::Pose &) –> void
- commit_considered_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, rotamer_on_node: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::commit_considered_backbone_move(class ObjexxFCL::FArray1<int> &) –> float
- commit_considered_substitution(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::commit_considered_substitution() –> float
- consider_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bb_id: int, delta_energy: float, prev_flexseg_energy: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::consider_backbone_move(int, float &, float &, bool &, int &) –> void
- consider_bbmove_w_state_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_flexseg: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::consider_bbmove_w_state_substitution(int, int, float &, float &, bool &, int &) –> void
- consider_substitution(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_node: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::consider_substitution(int, int, float &, float &) –> void
- count_connected_components_and_initialize_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::count_connected_components_and_initialize_vertex_groups() –> int
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::count_dynamic_memory() const –> unsigned int
- create_new_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index1: int, index2: int) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_edge(int, int) –> class core::pack::interaction_graph::EdgeBase *
- create_new_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, num_states: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_node(int, int) –> class core::pack::interaction_graph::NodeBase *
- declare_all_edge_energies_final(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- Iterates over all edges and calls declare_energies_final() on
all of them. Takes O(N) time, where N is the number of edges.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::declare_all_edge_energies_final() –> void
- drop_all_edges_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::drop_all_edges_for_node(int) –> void
- edge_list_iterator_at_end(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
test: have we arrived at the edge list end?
C++: core::pack::interaction_graph::InteractionGraphBase::edge_list_iterator_at_end() const –> bool
- find_edge(*args, **kwargs)¶
Overloaded function.
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, use_threadsafe_lookup: bool) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
Find an edge and return a nonconst pointer to it.
By default, the last edge accessed is cached, for faster lookups. If use_threadsafe_lookup is true, we avoid the caching.
C++: core::pack::interaction_graph::InteractionGraphBase::find_edge(int, int, const bool) –> class core::pack::interaction_graph::EdgeBase *
- flexseg_members(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg: int) pyrosetta.rosetta.utility.vector1_unsigned_long ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::flexseg_members(int) const –> const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &
- getTotalMemoryUsage(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::getTotalMemoryUsage() const –> unsigned int
- get_accessible_states(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, move_mode: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph.Subsitution, rotlist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_accessible_states(enum protocols::flexpack::interaction_graph::FlexbbInteractionGraph::Subsitution, class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_backbone_currently_assigned(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bbid: int) bool ¶
- Is the backbone conformation (in the global enumertion of backbone conformations) already
assigned to the network? False if any residue on the flexible segment that this bbid corresponds to is assigned state 0.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_currently_assigned(int) const –> bool
- get_backbone_list(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bblist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_list(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_bb_for_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, state: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_bb_for_state(int, int) const –> int
- get_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
return a const reference to an edge pointed at by the list iterator
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge() const –> const class core::pack::interaction_graph::EdgeBase &
- get_edge_exists(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_exists(int, int) const –> bool
- get_edge_memory_usage(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_memory_usage() const –> int
- get_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_weight(int, int) const –> double
- get_energy_current_state_assignment(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_energy_current_state_assignment() –> float
- get_energy_sum_for_vertex_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, group_id: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_energy_sum_for_vertex_group(int) –> float
- get_enforce_bb_contiguity(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) bool ¶
- FlexbbNodes will ask: am I allowed to have a state that breaks the backbone?
There are brief periods when the backbone is “broken” as the graph assigns new states to nodes on the same flexible segment.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_enforce_bb_contiguity() const –> bool
- get_flexseg_bb_offset(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg_id: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_bb_offset(int) const –> int
- get_flexseg_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_for_bb(int) const –> int
- get_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_node(int) const –> class core::pack::interaction_graph::NodeBase *
- get_num_aa_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_aa_types() const –> int
- get_num_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_edges() const –> int
- get_num_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_nodes() const –> int
- get_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_states_for_node(int) const –> int
- get_num_states_per_backbone_for_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_states_per_backbone_for_node(int, int) const –> int
- get_num_total_states(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_total_states() const –> int
- get_one_body_energy_for_node_state(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int, state: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_one_body_energy_for_node_state(int, int) –> float
- get_vertex_member_of_energy_sum_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, group_id: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_vertex_member_of_energy_sum_group(int, int) –> bool
- increment_count_nodes_in_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) None ¶
- Owner keeps a count of the number of nodes undergoing a
simultaneous rotamer substitution as the backbone moves.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::increment_count_nodes_in_flexseg() –> void
- increment_edge_list_iterator(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
increment the (single) edge list iterator to the next element
C++: core::pack::interaction_graph::InteractionGraphBase::increment_edge_list_iterator() const –> void
- initialize(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, rot_sets: pyrosetta.rosetta.core.pack_basic.RotamerSetsBase) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::initialize(const class core::pack_basic::RotamerSetsBase &) –> void
- nodes_from_same_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node1: int, node2: int) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::nodes_from_same_flexseg(int, int) const –> bool
- note_vertex_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::note_vertex_reached(int) –> void
- output_connectivity(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_connectivity(std::ostream &) const –> void
- output_dimacs(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_dimacs(std::ostream &) const –> void
- prepare_graph_for_simulated_annealing(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- iterate across edges and nodes and allow them to prepare
for simulated annealing
C++: core::pack::interaction_graph::InteractionGraphBase::prepare_graph_for_simulated_annealing() –> void
- print(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print() const –> void
- print_current_state_assignment(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_current_state_assignment() const –> void
- print_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertex_groups() –> void
- print_vertices(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertices() const –> void
- reset_edge_list_iterator_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
- set the Graph’s (single) edge list iterator to the beginning of the edge list
for a particular node
C++: core::pack::interaction_graph::InteractionGraphBase::reset_edge_list_iterator_for_node(int) const –> void
- set_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, edge_weight: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_edge_weight(int, int, double) –> void
- set_errorfull_deltaE_threshold(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, deltaE: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_errorfull_deltaE_threshold(float) –> void
- set_network_state(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_states: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_network_state(class ObjexxFCL::FArray1<int> &) –> float
- set_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int, num_states: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_num_states_for_node(int, int) –> void
- set_number_of_energy_sum_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, num_groups: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_number_of_energy_sum_vertex_groups(int) –> void
- set_onebody_energies_multithreaded(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, rotset: core::pack::rotamer_set::RotamerSet, pose: pyrosetta.rosetta.core.pose.Pose, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction, task: pyrosetta.rosetta.core.pack.task.PackerTask, packer_neighbor_graph: pyrosetta.rosetta.utility.graph.Graph, thread_assignments: pyrosetta.rosetta.basic.thread_manager.RosettaThreadAssignmentInfo) None ¶
- Compute and store the onebody energy for all rotamers at a position. Safe for
a multithreaded context.
Requires that the number of states was already set.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::set_onebody_energies_multithreaded(const unsigned long, class std::shared_ptr<const class core::pack::rotamer_set::RotamerSet>, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>, const class basic::thread_manager::RosettaThreadAssignmentInfo &) –> void
- set_state_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, new_state: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_state_for_node(int, int) –> float
- set_vertex_member_of_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, vertex: int, group: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_vertex_member_of_group(int, int) –> void
- update_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, old_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t, new_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::update_one_body_energies(class ObjexxFCL::FArray1<float> &, class ObjexxFCL::FArray1<float> &) –> void
- vertex_already_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::vertex_already_reached(int) –> bool
- zero_one_body_energies_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::zero_one_body_energies_for_node(int) –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode¶
Bases:
NodeBase
- add_to_one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::add_to_one_body_energies(class ObjexxFCL::FArray1<float> &) –> void
- add_to_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int, energy: float) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::add_to_one_body_energy(int, float) –> void
- alt_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alt_bb() const –> int
- alternate_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state() const –> int
- alternate_state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_info() const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- alternate_state_is_being_considered(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_is_being_considered() const –> bool
- alternate_state_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_one_body_energy() const –> float
- alternate_state_total_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_total_energy() const –> float
- alternate_state_two_body_energies(*args, **kwargs)¶
Overloaded function.
alternate_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) -> pyrosetta.rosetta.utility.vector1_float
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_two_body_energies() const –> const class utility::vector1<float, class std::allocator<float> > &
alternate_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, ind: int) -> float
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_two_body_energies(int) const –> float
- assign_zero_state(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::assign_zero_state() –> void
- closest_state_on_alt_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::closest_state_on_alt_bb() const –> const class ObjexxFCL::FArray2D<int> &
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::count_dynamic_memory() const –> unsigned int
- count_energy_to_node_in_my_fragtotalE(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, edge_index: int) bool ¶
- Convention for acumulating energies between flexsegmates during a backbone move:
The smaller-indexed node counts the interaction, the larger-indexed node does not.
C++: protocols::flexpack::interaction_graph::FlexbbNode::count_energy_to_node_in_my_fragtotalE(int) const –> bool
- count_static_memory(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::count_static_memory() const –> unsigned int
- curr_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_bb() const –> int
- curr_state_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_one_body_energy() const –> float
- curr_state_total_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_total_energy() const –> float
- curr_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_two_body_energies() –> const class utility::vector1<float, class std::allocator<float> > &
- current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::current_state() const –> int
- current_state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::current_state_info() const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- depth_first_connected_component_counting(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::depth_first_connected_component_counting() –> void
- drop_all_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::drop_all_edges() –> void
- edge_connects_flexsegmate(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::edge_connects_flexsegmate() const –> const class utility::vector1<bool, class std::allocator<bool> > &
- find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, other_node_index: int) core::pack::interaction_graph::EdgeBase ¶
C++: core::pack::interaction_graph::NodeBase::find_edge(int) const –> class core::pack::interaction_graph::EdgeBase *
- getNumStatesPerAAPerBB(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, aa: int) pyrosetta.rosetta.ObjexxFCL.FArray1A_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::getNumStatesPerAAPerBB(int) –> class ObjexxFCL::FArray1A<int>
- get_adjacent_node(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::NodeBase::get_adjacent_node(int) –> class core::pack::interaction_graph::NodeBase *
- get_all_states(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, rotlist: pyrosetta.rosetta.utility.vector1_unsigned_long, offset: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_all_states(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &, int) const –> void
- get_backbone_for_current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_backbone_for_current_state() const –> int
- get_bb_for_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_bb_for_state(int) const –> int
- get_current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_current_state() const –> int
- get_incident_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) core::pack::interaction_graph::EdgeBase ¶
C++: core::pack::interaction_graph::NodeBase::get_incident_edge(int) –> class core::pack::interaction_graph::EdgeBase *
- get_index_of_adjacent_node(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) int ¶
C++: core::pack::interaction_graph::NodeBase::get_index_of_adjacent_node(int) const –> int
- get_node_index(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_node_index() const –> int
- get_num_distinct_backbones(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_distinct_backbones() const –> int
- get_num_edges_to_larger_indexed_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_edges_to_larger_indexed_nodes() const –> int
- get_num_edges_to_smaller_indexed_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_edges_to_smaller_indexed_nodes() const –> int
- get_num_incident_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_incident_edges() const –> int
- get_num_states(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_states() const –> int
- get_num_states_for_aa_type_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, aa_type: int, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_states_for_aa_type_for_bb(int, int) const –> int
- get_num_states_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, bbconf: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_states_for_bb(int) const –> int
- get_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_one_body_energy(int) const –> float
- get_state_offset_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, bbconf: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_state_offset_for_bb(int) const –> int
- get_states_on_curr_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state_list: pyrosetta.rosetta.utility.vector1_unsigned_long, offset: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_states_on_curr_bb(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &, int) const –> void
- inform_edges_of_alt_state_before_bbjump(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::inform_edges_of_alt_state_before_bbjump() –> bool
- num_aa_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
Read access to private data to both derived classes and the world
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_aa_types() const –> int
- num_bbconfs(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_bbconfs() const –> int
- num_states_for_aa_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_states_for_aa_for_bb() –> const class ObjexxFCL::FArray2D<int> &
- num_states_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_states_for_bb() –> const class utility::vector1<int, class std::allocator<int> > &
- one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::one_body_energies() const –> const class utility::vector1<float, class std::allocator<float> > &
- prepare_for_simulated_annealing(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::prepare_for_simulated_annealing() –> void
- print(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::print() const –> void
- print_internal_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::print_internal_energies() –> void
- set_amino_acid_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.utility.vector1_int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_amino_acid_types(const class utility::vector1<int, class std::allocator<int> > &) –> void
- set_closest_states_on_other_bbs(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_closest_states_on_other_bbs(const class ObjexxFCL::FArray2D<int> &) –> void
- set_num_distinct_backbones(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, nbbconfs: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_num_distinct_backbones(int) –> void
- set_num_states_per_backbone(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.utility.vector1_int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_num_states_per_backbone(const class utility::vector1<int, class std::allocator<int> > &) –> void
- state_has_same_backbone_as_current(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_has_same_backbone_as_current(int) const –> bool
- state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_info(int) const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- state_offsets_for_aa_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_offsets_for_aa_for_bb() –> const class ObjexxFCL::FArray2D<int> &
- state_offsets_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_offsets_for_bb() –> const class utility::vector1<int, class std::allocator<int> > &
- state_unassigned(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_unassigned() const –> bool
- update_internal_energy_sums(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::update_internal_energy_sums() –> void
- update_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int, energy: float) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::update_one_body_energy(int, float) –> void
- write_current_state_to_state_array(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, nodes_states: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::write_current_state_to_state_array(class ObjexxFCL::FArray1<int> &) –> void
- zero_one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::zero_one_body_energies() –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex¶
Bases:
SparseMatrixIndex
- assign(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex, : pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex::operator=(const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &) –> class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- get_aa_type(self: pyrosetta.rosetta.core.pack.interaction_graph.SparseMatrixIndex) int ¶
C++: core::pack::interaction_graph::SparseMatrixIndex::get_aa_type() const –> int
- get_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex::get_bb() const –> int
- get_state_ind_for_this_aa_type(self: pyrosetta.rosetta.core.pack.interaction_graph.SparseMatrixIndex) int ¶
C++: core::pack::interaction_graph::SparseMatrixIndex::get_state_ind_for_this_aa_type() const –> int
- set_aa_type(self: pyrosetta.rosetta.core.pack.interaction_graph.SparseMatrixIndex, aa: int) None ¶
C++: core::pack::interaction_graph::SparseMatrixIndex::set_aa_type(int) –> void
- set_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex, bb: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex::set_bb(int) –> void
- set_state_ind_for_this_aa_type(self: pyrosetta.rosetta.core.pack.interaction_graph.SparseMatrixIndex, state_ind: int) None ¶
C++: core::pack::interaction_graph::SparseMatrixIndex::set_state_ind_for_this_aa_type(int) –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge¶
Bases:
OTFFlexbbEdge
- acknowledge_partial_state_assignment(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge, node_index: int, new_state: int, state_info: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::acknowledge_partial_state_assignment(int, int, const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &) –> void
- acknowledge_state_zeroed(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge, node_index: int) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::acknowledge_state_zeroed(int) –> void
- acknowledge_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge, node_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::acknowledge_substitution(int) –> void
- alt_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::alt_energy() const –> float
- compute_altbbconf_alternate_state_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_altbbconf_alternate_state_energy() –> float
- compute_samebbconf_alternate_state_energy_first_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node() –> float
- compute_samebbconf_alternate_state_energy_second_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node() –> float
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge) int ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::count_dynamic_memory() const –> unsigned int
- count_static_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge) int ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::count_static_memory() const –> unsigned int
- cur_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::cur_energy() const –> float
- declare_energies_final(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge) None ¶
Virtual functions from EdgeBase
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::declare_energies_final() –> void
- edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) float ¶
C++: core::pack::interaction_graph::EdgeBase::edge_weight() const –> double
- get_alt_stateE(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::get_alt_stateE() –> float
- get_first_node_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_first_node_ind() const –> int
- get_nodes_from_same_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::get_nodes_from_same_flexseg() const –> bool
- get_other_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_other_ind(int) const –> int
- get_other_node(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::EdgeBase::get_other_node(int) const –> class core::pack::interaction_graph::NodeBase *
- get_owner(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) core::pack::interaction_graph::InteractionGraphBase ¶
C++: core::pack::interaction_graph::EdgeBase::get_owner() –> class core::pack::interaction_graph::InteractionGraphBase *
- get_second_node_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_second_node_ind() const –> int
- marked_for_deletion(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) bool ¶
Has this edge indicated that it can be deleted?
C++: core::pack::interaction_graph::EdgeBase::marked_for_deletion() const –> bool
- note_long_range_interactions_exist(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::note_long_range_interactions_exist() –> void
- note_state_substitution_accepted(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) None ¶
Copy alt data to current data after a state substitution
C++: protocols::flexpack::interaction_graph::FlexbbEdge::note_state_substitution_accepted() –> void
- otfedge_note_substitution_accepted(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::otfedge_note_substitution_accepted() –> void
- prepare_for_simulated_annealing(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::prepare_for_simulated_annealing() –> void
- print_alt_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::print_alt_energies() const –> void
- reset_alternate_states_for_uncommited_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) None ¶
- After a rejected state substitution, the FlexbbNode will call this function
to reset the alt_state data to establish the invariant that the alternate state held on the flexbb edges reflect the the current state of those nodes not considering a state substitution
C++: protocols::flexpack::interaction_graph::FlexbbEdge::reset_alternate_states_for_uncommited_substitution() –> void
- same_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, node1: int, node2: int) bool ¶
C++: core::pack::interaction_graph::EdgeBase::same_edge(int, int) const –> bool
- set_GlyCorrection_values(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge, node_not_necessarily_glycine: int, state: int, other_bb: int, bb_nonglybb_E: float, bb_glybb_E: float, sc_nonglybb_E: float, sc_glybb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::set_GlyCorrection_values(int, int, int, float, float, float, float) –> void
- set_ProCorrection_values(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge, node_not_necessarily_proline: int, state: int, other_bb: int, bb_nonprobb_E: float, bb_probb_E: float, sc_nonprobb_E: float, sc_probb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::set_ProCorrection_values(int, int, int, float, float, float, float) –> void
- set_alt_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge, node_index: int, new_state: int, state_info: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) None ¶
- Called by FlexbbNode in prepare_for_bb_jump: Edges must know the alternate
states that nodes are considering. Precondition: alt_state_ for a fixed node must match its cur_state_
C++: protocols::flexpack::interaction_graph::FlexbbEdge::set_alt_state(int, int, const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &) –> void
- set_edge_weight(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbEdge, weight: float) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::set_edge_weight(double) –> void
- set_pos_in_node_edgevector(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int, position: int) None ¶
C++: core::pack::interaction_graph::EdgeBase::set_pos_in_node_edgevector(int, int) –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph¶
Bases:
OTFFlexbbInteractionGraph
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- class Subsitution¶
Bases:
pybind11_object
Members:
SC_ONLY
BOTH_SC_AND_BB
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- property name¶
- property value¶
- add_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_edge(int, int) –> void
- add_to_nodes_one_body_energy(*args, **kwargs)¶
Overloaded function.
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.utility.vector1_float) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class utility::vector1<float, class std::allocator<float> > &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class ObjexxFCL::FArray1<float> &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, state_id: int, one_body_energy: float) -> None
interface to PrecomputedPairEnergiesNode::add_to_nodes_one_body_energy
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, int, const float) –> void
- add_to_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_one_body_energies(class ObjexxFCL::FArray1<float> &) –> void
- any_vertex_state_unassigned(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::any_vertex_state_unassigned() const –> bool
- assign(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, : pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase ¶
C++: core::pack::interaction_graph::AnnealableGraphBase::operator=(const class core::pack::interaction_graph::AnnealableGraphBase &) –> class core::pack::interaction_graph::AnnealableGraphBase &
- blanket_assign_state_0(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::blanket_assign_state_0() –> void
- clean_up_after_packing(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
Provide the opportunity for an AnnealableGraph to clean up cached data in the pose or inside itself after packing.
Base class function does nothing; may be overridden in derived classes.
Vikram K. Mulligan (vmullig.edu).
C++: core::pack::interaction_graph::AnnealableGraphBase::clean_up_after_packing(class core::pose::Pose &) –> void
- commit_considered_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, rotamer_on_node: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::commit_considered_backbone_move(class ObjexxFCL::FArray1<int> &) –> float
- commit_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::commit_considered_substitution() –> float
- consider_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, bb_id: int, delta_energy: float, prev_flexseg_energy: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
Virtual functions from FlexbbInteractionGraph
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::consider_backbone_move(int, float &, float &, bool &, int &) –> void
- consider_bbmove_w_state_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_flexseg: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::consider_bbmove_w_state_substitution(int, int, float &, float &, bool &, int &) –> void
- consider_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_node: float) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::consider_substitution(int, int, float &, float &) –> void
- count_connected_components_and_initialize_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::count_connected_components_and_initialize_vertex_groups() –> int
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::count_dynamic_memory() const –> unsigned int
- create_new_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index1: int, index2: int) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_edge(int, int) –> class core::pack::interaction_graph::EdgeBase *
- create_new_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, num_states: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_node(int, int) –> class core::pack::interaction_graph::NodeBase *
- debug_note_accepted_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_accepted_substitution() –> void
- debug_note_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, alt_rotamer: pyrosetta.rosetta.core.conformation.Residue, index: int) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_considered_substitution(const class core::conformation::Residue &, int) –> void
- debug_note_projected_deltaE_of_considered_substitution(*args, **kwargs)¶
Overloaded function.
debug_note_projected_deltaE_of_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, deltaE: float, node_alt_total: float) -> None
debug_note_projected_deltaE_of_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, deltaE: float, node_alt_total: float, require_match: bool) -> None
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_projected_deltaE_of_considered_substitution(float, float, bool) –> void
- debug_note_rejected_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_rejected_substitution() –> void
- declare_all_edge_energies_final(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- Iterates over all edges and calls declare_energies_final() on
all of them. Takes O(N) time, where N is the number of edges.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::declare_all_edge_energies_final() –> void
- drop_all_edges_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::drop_all_edges_for_node(int) –> void
- edge_list_iterator_at_end(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
test: have we arrived at the edge list end?
C++: core::pack::interaction_graph::InteractionGraphBase::edge_list_iterator_at_end() const –> bool
- find_edge(*args, **kwargs)¶
Overloaded function.
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, use_threadsafe_lookup: bool) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
Find an edge and return a nonconst pointer to it.
By default, the last edge accessed is cached, for faster lookups. If use_threadsafe_lookup is true, we avoid the caching.
C++: core::pack::interaction_graph::InteractionGraphBase::find_edge(int, int, const bool) –> class core::pack::interaction_graph::EdgeBase *
- flexseg_members(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg: int) pyrosetta.rosetta.utility.vector1_unsigned_long ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::flexseg_members(int) const –> const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &
- getTotalMemoryUsage(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::getTotalMemoryUsage() const –> unsigned int
- get_accessible_states(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, move_mode: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph.Subsitution, rotlist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_accessible_states(enum protocols::flexpack::interaction_graph::FlexbbInteractionGraph::Subsitution, class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_backbone_currently_assigned(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bbid: int) bool ¶
- Is the backbone conformation (in the global enumertion of backbone conformations) already
assigned to the network? False if any residue on the flexible segment that this bbid corresponds to is assigned state 0.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_currently_assigned(int) const –> bool
- get_backbone_list(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bblist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_list(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_bb_for_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, state: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_bb_for_state(int, int) const –> int
- get_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
return a const reference to an edge pointed at by the list iterator
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge() const –> const class core::pack::interaction_graph::EdgeBase &
- get_edge_exists(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_exists(int, int) const –> bool
- get_edge_memory_usage(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::get_edge_memory_usage() const –> int
- get_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_weight(int, int) const –> double
- get_energy_current_state_assignment(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::get_energy_current_state_assignment() –> float
- get_energy_sum_for_vertex_group(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, group_id: int) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::get_energy_sum_for_vertex_group(int) –> float
- get_enforce_bb_contiguity(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) bool ¶
- FlexbbNodes will ask: am I allowed to have a state that breaks the backbone?
There are brief periods when the backbone is “broken” as the graph assigns new states to nodes on the same flexible segment.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_enforce_bb_contiguity() const –> bool
- get_flexseg_bb_offset(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg_id: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_bb_offset(int) const –> int
- get_flexseg_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_for_bb(int) const –> int
- get_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_node(int) const –> class core::pack::interaction_graph::NodeBase *
- get_num_aa_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_aa_types() const –> int
- get_num_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_edges() const –> int
- get_num_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_nodes() const –> int
- get_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_states_for_node(int) const –> int
- get_num_states_per_backbone_for_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_states_per_backbone_for_node(int, int) const –> int
- get_num_total_states(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_total_states() const –> int
- get_one_body_energy_for_node_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, node: int, state: int) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::get_one_body_energy_for_node_state(int, int) –> float
- get_pose(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) pyrosetta.rosetta.core.pose.Pose ¶
Edges request the pose and the score function at the time of their creation.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::get_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_scorefxn(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) pyrosetta.rosetta.core.scoring.ScoreFunction ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::get_scorefxn() const –> class std::shared_ptr<const class core::scoring::ScoreFunction>
- get_vertex_member_of_energy_sum_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, group_id: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_vertex_member_of_energy_sum_group(int, int) –> bool
- increment_count_nodes_in_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) None ¶
- Owner keeps a count of the number of nodes undergoing a
simultaneous rotamer substitution as the backbone moves.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::increment_count_nodes_in_flexseg() –> void
- increment_edge_list_iterator(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
increment the (single) edge list iterator to the next element
C++: core::pack::interaction_graph::InteractionGraphBase::increment_edge_list_iterator() const –> void
- initialize(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, rot_sets: pyrosetta.rosetta.core.pack_basic.RotamerSetsBase) None ¶
Virtual functions from InteractionGraphBase
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::initialize(const class core::pack_basic::RotamerSetsBase &) –> void
- nodes_from_same_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node1: int, node2: int) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::nodes_from_same_flexseg(int, int) const –> bool
- note_long_range_interactions_exist_for_edge(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, node1: int, node2: int) None ¶
- Informs the edge connecting nodes 1 and 2 that they require long range interactions.
Note – the edge must already exist.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::note_long_range_interactions_exist_for_edge(int, int) –> void
- note_vertex_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::note_vertex_reached(int) –> void
- output_connectivity(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_connectivity(std::ostream &) const –> void
- output_dimacs(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_dimacs(std::ostream &) const –> void
- prepare_graph_for_simulated_annealing(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- iterate across edges and nodes and allow them to prepare
for simulated annealing
C++: core::pack::interaction_graph::InteractionGraphBase::prepare_graph_for_simulated_annealing() –> void
- print(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print() const –> void
- print_current_state_assignment(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::print_current_state_assignment() const –> void
- print_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertex_groups() –> void
- print_vertices(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertices() const –> void
- reset_edge_list_iterator_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
- set the Graph’s (single) edge list iterator to the beginning of the edge list
for a particular node
C++: core::pack::interaction_graph::InteractionGraphBase::reset_edge_list_iterator_for_node(int) const –> void
- set_GlyCorrection_values_for_edge(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, node1: int, node2: int, node_not_necessarily_glycine: int, state: int, other_bb: int, bb_nonglybb_E: float, bb_glybb_E: float, sc_nonglybb_E: float, sc_glybb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_GlyCorrection_values_for_edge(int, int, int, int, int, float, float, float, float) –> void
- set_ProCorrection_values_for_edge(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, node1: int, node2: int, node_not_necessarily_proline: int, state: int, other_bb: int, bb_nonprobb_E: float, bb_probb_E: float, sc_nonprobb_E: float, sc_probb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_ProCorrection_values_for_edge(int, int, int, int, int, float, float, float, float) –> void
- set_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, edge_weight: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_edge_weight(int, int, double) –> void
- set_errorfull_deltaE_threshold(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, deltaE: float) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::set_errorfull_deltaE_threshold(float) –> void
- set_network_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, node_states: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::set_network_state(class ObjexxFCL::FArray1<int> &) –> float
- set_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int, num_states: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_num_states_for_node(int, int) –> void
- set_number_of_energy_sum_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, num_groups: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_number_of_energy_sum_vertex_groups(int) –> void
- set_onebody_energies_multithreaded(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, rotset: core::pack::rotamer_set::RotamerSet, pose: pyrosetta.rosetta.core.pose.Pose, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction, task: pyrosetta.rosetta.core.pack.task.PackerTask, packer_neighbor_graph: pyrosetta.rosetta.utility.graph.Graph, thread_assignments: pyrosetta.rosetta.basic.thread_manager.RosettaThreadAssignmentInfo) None ¶
- Compute and store the onebody energy for all rotamers at a position. Safe for
a multithreaded context.
Requires that the number of states was already set.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::set_onebody_energies_multithreaded(const unsigned long, class std::shared_ptr<const class core::pack::rotamer_set::RotamerSet>, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>, const class basic::thread_manager::RosettaThreadAssignmentInfo &) –> void
- set_pose(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
Pose must be set before any edges are added to the graph.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_pose(const class core::pose::Pose &) –> void
- set_scorefxn(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction) None ¶
Score function must be set before any edges are added to the graph.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_scorefxn(const class core::scoring::ScoreFunction &) –> void
- set_state_for_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbInteractionGraph, node_ind: int, new_state: int) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::set_state_for_node(int, int) –> float
- set_vertex_member_of_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, vertex: int, group: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_vertex_member_of_group(int, int) –> void
- update_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, old_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t, new_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::update_one_body_energies(class ObjexxFCL::FArray1<float> &, class ObjexxFCL::FArray1<float> &) –> void
- vertex_already_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::vertex_already_reached(int) –> bool
- zero_one_body_energies_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::zero_one_body_energies_for_node(int) –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode¶
Bases:
OTFFlexbbNode
- acknowledge_neighbors_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, which_edge: int, alternate_energy: float) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::acknowledge_neighbors_substitution(int, float) –> void
- add_to_one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::add_to_one_body_energies(class ObjexxFCL::FArray1<float> &) –> void
- add_to_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int, energy: float) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::add_to_one_body_energy(int, float) –> void
- alt_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alt_bb() const –> int
- alternate_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state() const –> int
- alternate_state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_info() const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- alternate_state_is_being_considered(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_is_being_considered() const –> bool
- alternate_state_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_one_body_energy() const –> float
- alternate_state_total_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_total_energy() const –> float
- alternate_state_two_body_energies(*args, **kwargs)¶
Overloaded function.
alternate_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) -> pyrosetta.rosetta.utility.vector1_float
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_two_body_energies() const –> const class utility::vector1<float, class std::allocator<float> > &
alternate_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, ind: int) -> float
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_two_body_energies(int) const –> float
- assign_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, new_state: int) float ¶
assign a new state to this node and return the change in energy induced
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::assign_state(int) –> float
- assign_zero_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) None ¶
Virtual functions from NodeBase not covered by FlexbbNode
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::assign_zero_state() –> void
- bounding_radius_for_rotamers(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, aatype: int, bb: int) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::bounding_radius_for_rotamers(int, int) const –> double
- closest_state_on_alt_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::closest_state_on_alt_bb() const –> const class ObjexxFCL::FArray2D<int> &
- commit_alt_bb_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, state_on_node: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::commit_alt_bb_substitution(class ObjexxFCL::FArray1<int> &) –> void
- commit_considered_substitution(*args, **kwargs)¶
Overloaded function.
commit_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) -> None
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::commit_considered_substitution() –> void
commit_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, state_on_node: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) -> None
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::commit_considered_substitution(class ObjexxFCL::FArray1<int> &) –> void
- complete_partial_state_assignment(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) None ¶
See description of partially_assign_state.
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::complete_partial_state_assignment() –> void
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::count_dynamic_memory() const –> unsigned int
- count_energy_to_node_in_my_fragtotalE(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, edge_index: int) bool ¶
- Convention for acumulating energies between flexsegmates during a backbone move:
The smaller-indexed node counts the interaction, the larger-indexed node does not.
C++: protocols::flexpack::interaction_graph::FlexbbNode::count_energy_to_node_in_my_fragtotalE(int) const –> bool
- count_static_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::count_static_memory() const –> unsigned int
- curr_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_bb() const –> int
- curr_state_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_one_body_energy() const –> float
- curr_state_total_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_total_energy() const –> float
- curr_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_two_body_energies() –> const class utility::vector1<float, class std::allocator<float> > &
- current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::current_state() const –> int
- current_state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::current_state_info() const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- declare_all_rotamers_initialized(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::declare_all_rotamers_initialized() –> void
- depth_first_connected_component_counting(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::depth_first_connected_component_counting() –> void
- drop_all_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::drop_all_edges() –> void
- edge_connects_flexsegmate(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::edge_connects_flexsegmate() const –> const class utility::vector1<bool, class std::allocator<bool> > &
- find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, other_node_index: int) core::pack::interaction_graph::EdgeBase ¶
C++: core::pack::interaction_graph::NodeBase::find_edge(int) const –> class core::pack::interaction_graph::EdgeBase *
- getNumStatesPerAAPerBB(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, aa: int) pyrosetta.rosetta.ObjexxFCL.FArray1A_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::getNumStatesPerAAPerBB(int) –> class ObjexxFCL::FArray1A<int>
- get_adjacent_node(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::NodeBase::get_adjacent_node(int) –> class core::pack::interaction_graph::NodeBase *
- get_all_states(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, rotlist: pyrosetta.rosetta.utility.vector1_unsigned_long, offset: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_all_states(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &, int) const –> void
- get_backbone_for_current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_backbone_for_current_state() const –> int
- get_bb_for_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_bb_for_state(int) const –> int
- get_current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_current_state() const –> int
- get_frag_energy_for_alt_bb_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::get_frag_energy_for_alt_bb_state() –> float
- get_frag_energy_for_curr_bb_state_and_finalize_alt_energy_total(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::get_frag_energy_for_curr_bb_state_and_finalize_alt_energy_total() –> float
- get_incident_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) core::pack::interaction_graph::EdgeBase ¶
C++: core::pack::interaction_graph::NodeBase::get_incident_edge(int) –> class core::pack::interaction_graph::EdgeBase *
- get_index_of_adjacent_node(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) int ¶
C++: core::pack::interaction_graph::NodeBase::get_index_of_adjacent_node(int) const –> int
- get_node_index(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_node_index() const –> int
- get_num_distinct_backbones(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_distinct_backbones() const –> int
- get_num_edges_to_larger_indexed_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_edges_to_larger_indexed_nodes() const –> int
- get_num_edges_to_smaller_indexed_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_edges_to_smaller_indexed_nodes() const –> int
- get_num_incident_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_incident_edges() const –> int
- get_num_states(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_states() const –> int
- get_num_states_for_aa_type_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, aa_type: int, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_states_for_aa_type_for_bb(int, int) const –> int
- get_num_states_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, bbconf: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_states_for_bb(int) const –> int
- get_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_one_body_energy(int) const –> float
- get_state_offset_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, bbconf: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_state_offset_for_bb(int) const –> int
- get_states_on_curr_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state_list: pyrosetta.rosetta.utility.vector1_unsigned_long, offset: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_states_on_curr_bb(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &, int) const –> void
- inform_edges_of_alt_state_before_bbjump(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::inform_edges_of_alt_state_before_bbjump() –> bool
- num_aa_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
Read access to private data to both derived classes and the world
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_aa_types() const –> int
- num_bbconfs(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_bbconfs() const –> int
- num_states_for_aa_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_states_for_aa_for_bb() –> const class ObjexxFCL::FArray2D<int> &
- num_states_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_states_for_bb() –> const class utility::vector1<int, class std::allocator<int> > &
- one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::one_body_energies() const –> const class utility::vector1<float, class std::allocator<float> > &
- partially_assign_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, new_state: int) None ¶
- For assinging network states to the interaction graph: when substituting
two adjacent nodes i and j from states r and s to states r’ and s’, this function, along with its partner function, complete_partial_state_assignment, guarantees that neither the energies r’ with s nor s’ with r are computed which would be wasteful. This function is meant to be called by the owning interaction graph and not meant to be called by the outside world.
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::partially_assign_state(int) –> void
- prepare_for_altbb_move_to_closest_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, alt_bb: int) bool ¶
- Set the alternate state to be the one on the alternate backbone
most similar to the currently assigned state. Traverse incident edges and inform them of the alternate state being considered at this node. Return true if the alternate state is valid.
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::prepare_for_altbb_move_to_closest_state(int) –> bool
- prepare_for_altbb_move_to_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, alt_state: int) bool ¶
- Traverse incident edges and inform them of the alternate
state being considered at this node. Return true if the alternate state is valid.
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::prepare_for_altbb_move_to_state(int) –> bool
- prepare_for_simulated_annealing(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::prepare_for_simulated_annealing() –> void
- print(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::print() const –> void
- print_internal_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::print_internal_energies() –> void
- project_deltaE_for_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode, alternate_state: int, prev_energy_for_node: float) float ¶
Other functions
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::project_deltaE_for_substitution(int, float &) –> float
- resolve_uncommitted_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.MinimalistFlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::MinimalistFlexbbNode::resolve_uncommitted_substitution() –> void
- rotamer(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, index: int) pyrosetta.rosetta.core.conformation.Residue ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::rotamer(int) const –> const class core::conformation::Residue &
- rotamer_is_glycine(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, state: int) bool ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::rotamer_is_glycine(int) const –> bool
- rotamer_is_proline(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, state: int) bool ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::rotamer_is_proline(int) const –> bool
- set_amino_acid_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.utility.vector1_int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_amino_acid_types(const class utility::vector1<int, class std::allocator<int> > &) –> void
- set_closest_states_on_other_bbs(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_closest_states_on_other_bbs(const class ObjexxFCL::FArray2D<int> &) –> void
- set_num_distinct_backbones(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, nbbconfs: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_num_distinct_backbones(int) –> void
- set_num_states_per_backbone(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.utility.vector1_int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_num_states_per_backbone(const class utility::vector1<int, class std::allocator<int> > &) –> void
- set_rotamer(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, state: int, rotamer: pyrosetta.rosetta.core.conformation.Residue) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::set_rotamer(int, class std::shared_ptr<const class core::conformation::Residue>) –> void
- state_has_same_backbone_as_current(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_has_same_backbone_as_current(int) const –> bool
- state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_info(int) const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- state_offsets_for_aa_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_offsets_for_aa_for_bb() –> const class ObjexxFCL::FArray2D<int> &
- state_offsets_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_offsets_for_bb() –> const class utility::vector1<int, class std::allocator<int> > &
- state_unassigned(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_unassigned() const –> bool
- update_internal_energy_sums(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::update_internal_energy_sums() –> void
- update_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int, energy: float) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::update_one_body_energy(int, float) –> void
- write_current_state_to_state_array(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, nodes_states: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::write_current_state_to_state_array(class ObjexxFCL::FArray1<int> &) –> void
- zero_one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::zero_one_body_energies() –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge¶
Bases:
FlexbbEdge
- acknowledge_partial_state_assignment(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge, node_index: int, new_state: int, state_info: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::acknowledge_partial_state_assignment(int, int, const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &) –> void
- alt_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::alt_energy() const –> float
- compute_altbbconf_alternate_state_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_altbbconf_alternate_state_energy() –> float
- compute_samebbconf_alternate_state_energy_first_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node() –> float
- compute_samebbconf_alternate_state_energy_second_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node() –> float
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) int ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::count_dynamic_memory() const –> unsigned int
- count_static_memory(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::count_static_memory() const –> unsigned int
- cur_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::cur_energy() const –> float
- declare_energies_final(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) None ¶
C++: core::pack::interaction_graph::EdgeBase::declare_energies_final() –> void
- edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) float ¶
C++: core::pack::interaction_graph::EdgeBase::edge_weight() const –> double
- get_first_node_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_first_node_ind() const –> int
- get_nodes_from_same_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbEdge::get_nodes_from_same_flexseg() const –> bool
- get_other_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_other_ind(int) const –> int
- get_other_node(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::EdgeBase::get_other_node(int) const –> class core::pack::interaction_graph::NodeBase *
- get_owner(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) core::pack::interaction_graph::InteractionGraphBase ¶
C++: core::pack::interaction_graph::EdgeBase::get_owner() –> class core::pack::interaction_graph::InteractionGraphBase *
- get_second_node_ind(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) int ¶
C++: core::pack::interaction_graph::EdgeBase::get_second_node_ind() const –> int
- marked_for_deletion(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase) bool ¶
Has this edge indicated that it can be deleted?
C++: core::pack::interaction_graph::EdgeBase::marked_for_deletion() const –> bool
- note_long_range_interactions_exist(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::note_long_range_interactions_exist() –> void
- note_state_substitution_accepted(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) None ¶
Copy alt data to current data after a state substitution
C++: protocols::flexpack::interaction_graph::FlexbbEdge::note_state_substitution_accepted() –> void
- otfedge_note_substitution_accepted(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::otfedge_note_substitution_accepted() –> void
- prepare_for_simulated_annealing(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::prepare_for_simulated_annealing() –> void
- print_alt_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::print_alt_energies() const –> void
- reset_alternate_states_for_uncommited_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge) None ¶
- After a rejected state substitution, the FlexbbNode will call this function
to reset the alt_state data to establish the invariant that the alternate state held on the flexbb edges reflect the the current state of those nodes not considering a state substitution
C++: protocols::flexpack::interaction_graph::FlexbbEdge::reset_alternate_states_for_uncommited_substitution() –> void
- same_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, node1: int, node2: int) bool ¶
C++: core::pack::interaction_graph::EdgeBase::same_edge(int, int) const –> bool
- set_GlyCorrection_values(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge, node_not_necessarily_glycine: int, state: int, other_bb: int, bb_nonglybb_E: float, bb_glybb_E: float, sc_nonglybb_E: float, sc_glybb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::set_GlyCorrection_values(int, int, int, float, float, float, float) –> void
- set_ProCorrection_values(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbEdge, node_not_necessarily_proline: int, state: int, other_bb: int, bb_nonprobb_E: float, bb_probb_E: float, sc_nonprobb_E: float, sc_probb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbEdge::set_ProCorrection_values(int, int, int, float, float, float, float) –> void
- set_alt_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbEdge, node_index: int, new_state: int, state_info: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex) None ¶
- Called by FlexbbNode in prepare_for_bb_jump: Edges must know the alternate
states that nodes are considering. Precondition: alt_state_ for a fixed node must match its cur_state_
C++: protocols::flexpack::interaction_graph::FlexbbEdge::set_alt_state(int, int, const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &) –> void
- set_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, weight: float) None ¶
C++: core::pack::interaction_graph::EdgeBase::set_edge_weight(double) –> void
- set_pos_in_node_edgevector(self: pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase, callers_index: int, position: int) None ¶
C++: core::pack::interaction_graph::EdgeBase::set_pos_in_node_edgevector(int, int) –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph¶
Bases:
FlexbbInteractionGraph
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- class Subsitution¶
Bases:
pybind11_object
Members:
SC_ONLY
BOTH_SC_AND_BB
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- property name¶
- property value¶
- add_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_edge(int, int) –> void
- add_to_nodes_one_body_energy(*args, **kwargs)¶
Overloaded function.
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.utility.vector1_float) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class utility::vector1<float, class std::allocator<float> > &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class ObjexxFCL::FArray1<float> &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, state_id: int, one_body_energy: float) -> None
interface to PrecomputedPairEnergiesNode::add_to_nodes_one_body_energy
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, int, const float) –> void
- add_to_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_one_body_energies(class ObjexxFCL::FArray1<float> &) –> void
- any_vertex_state_unassigned(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::any_vertex_state_unassigned() const –> bool
- assign(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, : pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase ¶
C++: core::pack::interaction_graph::AnnealableGraphBase::operator=(const class core::pack::interaction_graph::AnnealableGraphBase &) –> class core::pack::interaction_graph::AnnealableGraphBase &
- blanket_assign_state_0(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::blanket_assign_state_0() –> void
- clean_up_after_packing(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
Provide the opportunity for an AnnealableGraph to clean up cached data in the pose or inside itself after packing.
Base class function does nothing; may be overridden in derived classes.
Vikram K. Mulligan (vmullig.edu).
C++: core::pack::interaction_graph::AnnealableGraphBase::clean_up_after_packing(class core::pose::Pose &) –> void
- commit_considered_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, rotamer_on_node: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::commit_considered_backbone_move(class ObjexxFCL::FArray1<int> &) –> float
- commit_considered_substitution(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::commit_considered_substitution() –> float
- consider_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bb_id: int, delta_energy: float, prev_flexseg_energy: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::consider_backbone_move(int, float &, float &, bool &, int &) –> void
- consider_bbmove_w_state_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_flexseg: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::consider_bbmove_w_state_substitution(int, int, float &, float &, bool &, int &) –> void
- consider_substitution(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_node: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::consider_substitution(int, int, float &, float &) –> void
- count_connected_components_and_initialize_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::count_connected_components_and_initialize_vertex_groups() –> int
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::count_dynamic_memory() const –> unsigned int
- create_new_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index1: int, index2: int) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_edge(int, int) –> class core::pack::interaction_graph::EdgeBase *
- create_new_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, num_states: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_node(int, int) –> class core::pack::interaction_graph::NodeBase *
- debug_note_accepted_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_accepted_substitution() –> void
- debug_note_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, alt_rotamer: pyrosetta.rosetta.core.conformation.Residue, index: int) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_considered_substitution(const class core::conformation::Residue &, int) –> void
- debug_note_projected_deltaE_of_considered_substitution(*args, **kwargs)¶
Overloaded function.
debug_note_projected_deltaE_of_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, deltaE: float, node_alt_total: float) -> None
debug_note_projected_deltaE_of_considered_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, deltaE: float, node_alt_total: float, require_match: bool) -> None
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_projected_deltaE_of_considered_substitution(float, float, bool) –> void
- debug_note_rejected_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_rejected_substitution() –> void
- declare_all_edge_energies_final(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- Iterates over all edges and calls declare_energies_final() on
all of them. Takes O(N) time, where N is the number of edges.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::declare_all_edge_energies_final() –> void
- drop_all_edges_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::drop_all_edges_for_node(int) –> void
- edge_list_iterator_at_end(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
test: have we arrived at the edge list end?
C++: core::pack::interaction_graph::InteractionGraphBase::edge_list_iterator_at_end() const –> bool
- find_edge(*args, **kwargs)¶
Overloaded function.
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, use_threadsafe_lookup: bool) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
Find an edge and return a nonconst pointer to it.
By default, the last edge accessed is cached, for faster lookups. If use_threadsafe_lookup is true, we avoid the caching.
C++: core::pack::interaction_graph::InteractionGraphBase::find_edge(int, int, const bool) –> class core::pack::interaction_graph::EdgeBase *
- flexseg_members(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg: int) pyrosetta.rosetta.utility.vector1_unsigned_long ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::flexseg_members(int) const –> const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &
- getTotalMemoryUsage(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::getTotalMemoryUsage() const –> unsigned int
- get_accessible_states(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, move_mode: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph.Subsitution, rotlist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_accessible_states(enum protocols::flexpack::interaction_graph::FlexbbInteractionGraph::Subsitution, class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_backbone_currently_assigned(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bbid: int) bool ¶
- Is the backbone conformation (in the global enumertion of backbone conformations) already
assigned to the network? False if any residue on the flexible segment that this bbid corresponds to is assigned state 0.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_currently_assigned(int) const –> bool
- get_backbone_list(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bblist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_list(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_bb_for_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, state: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_bb_for_state(int, int) const –> int
- get_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
return a const reference to an edge pointed at by the list iterator
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge() const –> const class core::pack::interaction_graph::EdgeBase &
- get_edge_exists(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_exists(int, int) const –> bool
- get_edge_memory_usage(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_memory_usage() const –> int
- get_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_weight(int, int) const –> double
- get_energy_current_state_assignment(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_energy_current_state_assignment() –> float
- get_energy_sum_for_vertex_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, group_id: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_energy_sum_for_vertex_group(int) –> float
- get_enforce_bb_contiguity(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) bool ¶
- FlexbbNodes will ask: am I allowed to have a state that breaks the backbone?
There are brief periods when the backbone is “broken” as the graph assigns new states to nodes on the same flexible segment.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_enforce_bb_contiguity() const –> bool
- get_flexseg_bb_offset(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg_id: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_bb_offset(int) const –> int
- get_flexseg_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_for_bb(int) const –> int
- get_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_node(int) const –> class core::pack::interaction_graph::NodeBase *
- get_num_aa_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_aa_types() const –> int
- get_num_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_edges() const –> int
- get_num_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_nodes() const –> int
- get_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_states_for_node(int) const –> int
- get_num_states_per_backbone_for_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_states_per_backbone_for_node(int, int) const –> int
- get_num_total_states(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_total_states() const –> int
- get_one_body_energy_for_node_state(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int, state: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_one_body_energy_for_node_state(int, int) –> float
- get_pose(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) pyrosetta.rosetta.core.pose.Pose ¶
Edges request the pose and the score function at the time of their creation.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::get_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_scorefxn(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph) pyrosetta.rosetta.core.scoring.ScoreFunction ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::get_scorefxn() const –> class std::shared_ptr<const class core::scoring::ScoreFunction>
- get_vertex_member_of_energy_sum_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, group_id: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_vertex_member_of_energy_sum_group(int, int) –> bool
- increment_count_nodes_in_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) None ¶
- Owner keeps a count of the number of nodes undergoing a
simultaneous rotamer substitution as the backbone moves.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::increment_count_nodes_in_flexseg() –> void
- increment_edge_list_iterator(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
increment the (single) edge list iterator to the next element
C++: core::pack::interaction_graph::InteractionGraphBase::increment_edge_list_iterator() const –> void
- initialize(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, : pyrosetta.rosetta.core.pack_basic.RotamerSetsBase) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::initialize(const class core::pack_basic::RotamerSetsBase &) –> void
- nodes_from_same_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node1: int, node2: int) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::nodes_from_same_flexseg(int, int) const –> bool
- note_long_range_interactions_exist_for_edge(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, node1: int, node2: int) None ¶
- Informs the edge connecting nodes 1 and 2 that they require long range interactions.
Note – the edge must already exist.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::note_long_range_interactions_exist_for_edge(int, int) –> void
- note_vertex_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::note_vertex_reached(int) –> void
- output_connectivity(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_connectivity(std::ostream &) const –> void
- output_dimacs(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_dimacs(std::ostream &) const –> void
- prepare_graph_for_simulated_annealing(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- iterate across edges and nodes and allow them to prepare
for simulated annealing
C++: core::pack::interaction_graph::InteractionGraphBase::prepare_graph_for_simulated_annealing() –> void
- print(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print() const –> void
- print_current_state_assignment(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_current_state_assignment() const –> void
- print_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertex_groups() –> void
- print_vertices(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertices() const –> void
- reset_edge_list_iterator_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
- set the Graph’s (single) edge list iterator to the beginning of the edge list
for a particular node
C++: core::pack::interaction_graph::InteractionGraphBase::reset_edge_list_iterator_for_node(int) const –> void
- set_GlyCorrection_values_for_edge(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, node1: int, node2: int, node_not_necessarily_glycine: int, state: int, other_bb: int, bb_nonglybb_E: float, bb_glybb_E: float, sc_nonglybb_E: float, sc_glybb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_GlyCorrection_values_for_edge(int, int, int, int, int, float, float, float, float) –> void
- set_ProCorrection_values_for_edge(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, node1: int, node2: int, node_not_necessarily_proline: int, state: int, other_bb: int, bb_nonprobb_E: float, bb_probb_E: float, sc_nonprobb_E: float, sc_probb_E: float) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_ProCorrection_values_for_edge(int, int, int, int, int, float, float, float, float) –> void
- set_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, edge_weight: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_edge_weight(int, int, double) –> void
- set_errorfull_deltaE_threshold(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, deltaE: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_errorfull_deltaE_threshold(float) –> void
- set_network_state(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_states: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_network_state(class ObjexxFCL::FArray1<int> &) –> float
- set_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int, num_states: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_num_states_for_node(int, int) –> void
- set_number_of_energy_sum_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, num_groups: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_number_of_energy_sum_vertex_groups(int) –> void
- set_onebody_energies_multithreaded(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, rotset: core::pack::rotamer_set::RotamerSet, pose: pyrosetta.rosetta.core.pose.Pose, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction, task: pyrosetta.rosetta.core.pack.task.PackerTask, packer_neighbor_graph: pyrosetta.rosetta.utility.graph.Graph, thread_assignments: pyrosetta.rosetta.basic.thread_manager.RosettaThreadAssignmentInfo) None ¶
- Compute and store the onebody energy for all rotamers at a position. Safe for
a multithreaded context.
Requires that the number of states was already set.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::set_onebody_energies_multithreaded(const unsigned long, class std::shared_ptr<const class core::pack::rotamer_set::RotamerSet>, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>, const class basic::thread_manager::RosettaThreadAssignmentInfo &) –> void
- set_pose(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
Pose must be set before any edges are added to the graph.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_pose(const class core::pose::Pose &) –> void
- set_scorefxn(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbInteractionGraph, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction) None ¶
Score function must be set before any edges are added to the graph.
C++: protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::set_scorefxn(const class core::scoring::ScoreFunction &) –> void
- set_state_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, new_state: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_state_for_node(int, int) –> float
- set_vertex_member_of_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, vertex: int, group: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_vertex_member_of_group(int, int) –> void
- update_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, old_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t, new_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::update_one_body_energies(class ObjexxFCL::FArray1<float> &, class ObjexxFCL::FArray1<float> &) –> void
- vertex_already_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::vertex_already_reached(int) –> bool
- zero_one_body_energies_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::zero_one_body_energies_for_node(int) –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode¶
Bases:
FlexbbNode
- add_to_one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::add_to_one_body_energies(class ObjexxFCL::FArray1<float> &) –> void
- add_to_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int, energy: float) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::add_to_one_body_energy(int, float) –> void
- alt_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alt_bb() const –> int
- alternate_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state() const –> int
- alternate_state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_info() const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- alternate_state_is_being_considered(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_is_being_considered() const –> bool
- alternate_state_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_one_body_energy() const –> float
- alternate_state_total_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_total_energy() const –> float
- alternate_state_two_body_energies(*args, **kwargs)¶
Overloaded function.
alternate_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) -> pyrosetta.rosetta.utility.vector1_float
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_two_body_energies() const –> const class utility::vector1<float, class std::allocator<float> > &
alternate_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, ind: int) -> float
C++: protocols::flexpack::interaction_graph::FlexbbNode::alternate_state_two_body_energies(int) const –> float
- assign_zero_state(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::assign_zero_state() –> void
- bounding_radius_for_rotamers(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, aatype: int, bb: int) float ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::bounding_radius_for_rotamers(int, int) const –> double
- closest_state_on_alt_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::closest_state_on_alt_bb() const –> const class ObjexxFCL::FArray2D<int> &
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::count_dynamic_memory() const –> unsigned int
- count_energy_to_node_in_my_fragtotalE(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, edge_index: int) bool ¶
- Convention for acumulating energies between flexsegmates during a backbone move:
The smaller-indexed node counts the interaction, the larger-indexed node does not.
C++: protocols::flexpack::interaction_graph::FlexbbNode::count_energy_to_node_in_my_fragtotalE(int) const –> bool
- count_static_memory(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::count_static_memory() const –> unsigned int
- curr_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_bb() const –> int
- curr_state_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_one_body_energy() const –> float
- curr_state_total_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_total_energy() const –> float
- curr_state_two_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::curr_state_two_body_energies() –> const class utility::vector1<float, class std::allocator<float> > &
- current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::current_state() const –> int
- current_state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::current_state_info() const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- declare_all_rotamers_initialized(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::declare_all_rotamers_initialized() –> void
- depth_first_connected_component_counting(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::depth_first_connected_component_counting() –> void
- drop_all_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) None ¶
C++: core::pack::interaction_graph::NodeBase::drop_all_edges() –> void
- edge_connects_flexsegmate(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::edge_connects_flexsegmate() const –> const class utility::vector1<bool, class std::allocator<bool> > &
- find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, other_node_index: int) core::pack::interaction_graph::EdgeBase ¶
C++: core::pack::interaction_graph::NodeBase::find_edge(int) const –> class core::pack::interaction_graph::EdgeBase *
- getNumStatesPerAAPerBB(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, aa: int) pyrosetta.rosetta.ObjexxFCL.FArray1A_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::getNumStatesPerAAPerBB(int) –> class ObjexxFCL::FArray1A<int>
- get_adjacent_node(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::NodeBase::get_adjacent_node(int) –> class core::pack::interaction_graph::NodeBase *
- get_all_states(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, rotlist: pyrosetta.rosetta.utility.vector1_unsigned_long, offset: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_all_states(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &, int) const –> void
- get_backbone_for_current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_backbone_for_current_state() const –> int
- get_bb_for_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_bb_for_state(int) const –> int
- get_current_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_current_state() const –> int
- get_incident_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) core::pack::interaction_graph::EdgeBase ¶
C++: core::pack::interaction_graph::NodeBase::get_incident_edge(int) –> class core::pack::interaction_graph::EdgeBase *
- get_index_of_adjacent_node(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase, index: int) int ¶
C++: core::pack::interaction_graph::NodeBase::get_index_of_adjacent_node(int) const –> int
- get_node_index(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_node_index() const –> int
- get_num_distinct_backbones(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_distinct_backbones() const –> int
- get_num_edges_to_larger_indexed_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_edges_to_larger_indexed_nodes() const –> int
- get_num_edges_to_smaller_indexed_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_edges_to_smaller_indexed_nodes() const –> int
- get_num_incident_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_incident_edges() const –> int
- get_num_states(self: pyrosetta.rosetta.core.pack.interaction_graph.NodeBase) int ¶
C++: core::pack::interaction_graph::NodeBase::get_num_states() const –> int
- get_num_states_for_aa_type_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, aa_type: int, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_states_for_aa_type_for_bb(int, int) const –> int
- get_num_states_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, bbconf: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_num_states_for_bb(int) const –> int
- get_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_one_body_energy(int) const –> float
- get_state_offset_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, bbconf: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_state_offset_for_bb(int) const –> int
- get_states_on_curr_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state_list: pyrosetta.rosetta.utility.vector1_unsigned_long, offset: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::get_states_on_curr_bb(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &, int) const –> void
- inform_edges_of_alt_state_before_bbjump(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::inform_edges_of_alt_state_before_bbjump() –> bool
- num_aa_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
Read access to private data to both derived classes and the world
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_aa_types() const –> int
- num_bbconfs(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_bbconfs() const –> int
- num_states_for_aa_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_states_for_aa_for_bb() –> const class ObjexxFCL::FArray2D<int> &
- num_states_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::num_states_for_bb() –> const class utility::vector1<int, class std::allocator<int> > &
- one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_float ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::one_body_energies() const –> const class utility::vector1<float, class std::allocator<float> > &
- prepare_for_simulated_annealing(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::prepare_for_simulated_annealing() –> void
- print(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::print() const –> void
- print_internal_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::print_internal_energies() –> void
- rotamer(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, index: int) pyrosetta.rosetta.core.conformation.Residue ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::rotamer(int) const –> const class core::conformation::Residue &
- rotamer_is_glycine(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, state: int) bool ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::rotamer_is_glycine(int) const –> bool
- rotamer_is_proline(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, state: int) bool ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::rotamer_is_proline(int) const –> bool
- set_amino_acid_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.utility.vector1_int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_amino_acid_types(const class utility::vector1<int, class std::allocator<int> > &) –> void
- set_closest_states_on_other_bbs(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_closest_states_on_other_bbs(const class ObjexxFCL::FArray2D<int> &) –> void
- set_num_distinct_backbones(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, nbbconfs: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_num_distinct_backbones(int) –> void
- set_num_states_per_backbone(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, : pyrosetta.rosetta.utility.vector1_int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::set_num_states_per_backbone(const class utility::vector1<int, class std::allocator<int> > &) –> void
- set_rotamer(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.OTFFlexbbNode, state: int, rotamer: pyrosetta.rosetta.core.conformation.Residue) None ¶
C++: protocols::flexpack::interaction_graph::OTFFlexbbNode::set_rotamer(int, class std::shared_ptr<const class core::conformation::Residue>) –> void
- state_has_same_backbone_as_current(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_has_same_backbone_as_current(int) const –> bool
- state_info(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int) pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbSparseMatrixIndex ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_info(int) const –> const class protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex &
- state_offsets_for_aa_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.ObjexxFCL.FArray2D_int_t ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_offsets_for_aa_for_bb() –> const class ObjexxFCL::FArray2D<int> &
- state_offsets_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) pyrosetta.rosetta.utility.vector1_int ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_offsets_for_bb() –> const class utility::vector1<int, class std::allocator<int> > &
- state_unassigned(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::state_unassigned() const –> bool
- update_internal_energy_sums(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::update_internal_energy_sums() –> void
- update_one_body_energy(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, state: int, energy: float) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::update_one_body_energy(int, float) –> void
- write_current_state_to_state_array(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode, nodes_states: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::write_current_state_to_state_array(class ObjexxFCL::FArray1<int> &) –> void
- zero_one_body_energies(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbNode) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbNode::zero_one_body_energies() –> void
- class pyrosetta.rosetta.protocols.flexpack.interaction_graph.PrecomputedFlexbbInteractionGraph¶
Bases:
FlexbbInteractionGraph
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- class Subsitution¶
Bases:
pybind11_object
Members:
SC_ONLY
BOTH_SC_AND_BB
- BOTH_SC_AND_BB = <Subsitution.BOTH_SC_AND_BB: 1>¶
- SC_ONLY = <Subsitution.SC_ONLY: 0>¶
- property name¶
- property value¶
- add_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_edge(int, int) –> void
- add_to_nodes_one_body_energy(*args, **kwargs)¶
Overloaded function.
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.utility.vector1_float) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class utility::vector1<float, class std::allocator<float> > &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) -> None
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, const class ObjexxFCL::FArray1<float> &) –> void
add_to_nodes_one_body_energy(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, state_id: int, one_body_energy: float) -> None
interface to PrecomputedPairEnergiesNode::add_to_nodes_one_body_energy
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_nodes_one_body_energy(int, int, const float) –> void
- add_to_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, one_body_energies: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::add_to_one_body_energies(class ObjexxFCL::FArray1<float> &) –> void
- any_vertex_state_unassigned(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::any_vertex_state_unassigned() const –> bool
- assign(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, : pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase ¶
C++: core::pack::interaction_graph::AnnealableGraphBase::operator=(const class core::pack::interaction_graph::AnnealableGraphBase &) –> class core::pack::interaction_graph::AnnealableGraphBase &
- blanket_assign_state_0(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::blanket_assign_state_0() –> void
- clean_up_after_packing(self: pyrosetta.rosetta.core.pack.interaction_graph.AnnealableGraphBase, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
Provide the opportunity for an AnnealableGraph to clean up cached data in the pose or inside itself after packing.
Base class function does nothing; may be overridden in derived classes.
Vikram K. Mulligan (vmullig.edu).
C++: core::pack::interaction_graph::AnnealableGraphBase::clean_up_after_packing(class core::pose::Pose &) –> void
- commit_considered_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, rotamer_on_node: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::commit_considered_backbone_move(class ObjexxFCL::FArray1<int> &) –> float
- commit_considered_substitution(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::commit_considered_substitution() –> float
- consider_backbone_move(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bb_id: int, delta_energy: float, prev_flexseg_energy: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::consider_backbone_move(int, float &, float &, bool &, int &) –> void
- consider_bbmove_w_state_substitution(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_flexseg: float, valid_motion: bool, num_nodes_changing_state: int) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::consider_bbmove_w_state_substitution(int, int, float &, float &, bool &, int &) –> void
- consider_substitution(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, new_state: int, delta_energy: float, prev_energy_for_node: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::consider_substitution(int, int, float &, float &) –> void
- count_connected_components_and_initialize_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::count_connected_components_and_initialize_vertex_groups() –> int
- count_dynamic_memory(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::count_dynamic_memory() const –> unsigned int
- create_new_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index1: int, index2: int) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_edge(int, int) –> class core::pack::interaction_graph::EdgeBase *
- create_new_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, num_states: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::create_new_node(int, int) –> class core::pack::interaction_graph::NodeBase *
- declare_all_edge_energies_final(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- Iterates over all edges and calls declare_energies_final() on
all of them. Takes O(N) time, where N is the number of edges.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::declare_all_edge_energies_final() –> void
- drop_all_edges_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::drop_all_edges_for_node(int) –> void
- edge_list_iterator_at_end(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) bool ¶
test: have we arrived at the edge list end?
C++: core::pack::interaction_graph::InteractionGraphBase::edge_list_iterator_at_end() const –> bool
- find_edge(*args, **kwargs)¶
Overloaded function.
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
find_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, use_threadsafe_lookup: bool) -> pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase
Find an edge and return a nonconst pointer to it.
By default, the last edge accessed is cached, for faster lookups. If use_threadsafe_lookup is true, we avoid the caching.
C++: core::pack::interaction_graph::InteractionGraphBase::find_edge(int, int, const bool) –> class core::pack::interaction_graph::EdgeBase *
- flexseg_members(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg: int) pyrosetta.rosetta.utility.vector1_unsigned_long ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::flexseg_members(int) const –> const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &
- getTotalMemoryUsage(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::getTotalMemoryUsage() const –> unsigned int
- get_accessible_states(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, move_mode: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph.Subsitution, rotlist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_accessible_states(enum protocols::flexpack::interaction_graph::FlexbbInteractionGraph::Subsitution, class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_backbone_currently_assigned(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bbid: int) bool ¶
- Is the backbone conformation (in the global enumertion of backbone conformations) already
assigned to the network? False if any residue on the flexible segment that this bbid corresponds to is assigned state 0.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_currently_assigned(int) const –> bool
- get_backbone_list(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bblist: pyrosetta.rosetta.utility.vector1_unsigned_long) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_backbone_list(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void
- get_bb_for_state(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, state: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_bb_for_state(int, int) const –> int
- get_edge(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) pyrosetta.rosetta.core.pack.interaction_graph.EdgeBase ¶
return a const reference to an edge pointed at by the list iterator
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge() const –> const class core::pack::interaction_graph::EdgeBase &
- get_edge_exists(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_exists(int, int) const –> bool
- get_edge_memory_usage(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_memory_usage() const –> int
- get_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_edge_weight(int, int) const –> double
- get_energy_current_state_assignment(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_energy_current_state_assignment() –> float
- get_energy_sum_for_vertex_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, group_id: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_energy_sum_for_vertex_group(int) –> float
- get_enforce_bb_contiguity(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) bool ¶
- FlexbbNodes will ask: am I allowed to have a state that breaks the backbone?
There are brief periods when the backbone is “broken” as the graph assigns new states to nodes on the same flexible segment.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_enforce_bb_contiguity() const –> bool
- get_flexseg_bb_offset(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, flexseg_id: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_bb_offset(int) const –> int
- get_flexseg_for_bb(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_flexseg_for_bb(int) const –> int
- get_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, index: int) pyrosetta.rosetta.core.pack.interaction_graph.NodeBase ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_node(int) const –> class core::pack::interaction_graph::NodeBase *
- get_num_aa_types(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_aa_types() const –> int
- get_num_edges(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_edges() const –> int
- get_num_nodes(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_nodes() const –> int
- get_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_states_for_node(int) const –> int
- get_num_states_per_backbone_for_node(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node: int, bb: int) int ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::get_num_states_per_backbone_for_node(int, int) const –> int
- get_num_total_states(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) int ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_num_total_states() const –> int
- get_one_body_energy_for_node_state(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int, state: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_one_body_energy_for_node_state(int, int) –> float
- get_vertex_member_of_energy_sum_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, group_id: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::get_vertex_member_of_energy_sum_group(int, int) –> bool
- increment_count_nodes_in_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph) None ¶
- Owner keeps a count of the number of nodes undergoing a
simultaneous rotamer substitution as the backbone moves.
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::increment_count_nodes_in_flexseg() –> void
- increment_edge_list_iterator(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
increment the (single) edge list iterator to the next element
C++: core::pack::interaction_graph::InteractionGraphBase::increment_edge_list_iterator() const –> void
- initialize(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, rot_sets: pyrosetta.rosetta.core.pack_basic.RotamerSetsBase) None ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::initialize(const class core::pack_basic::RotamerSetsBase &) –> void
- nodes_from_same_flexseg(self: pyrosetta.rosetta.protocols.flexpack.interaction_graph.FlexbbInteractionGraph, node1: int, node2: int) bool ¶
C++: protocols::flexpack::interaction_graph::FlexbbInteractionGraph::nodes_from_same_flexseg(int, int) const –> bool
- note_vertex_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::note_vertex_reached(int) –> void
- output_connectivity(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_connectivity(std::ostream &) const –> void
- output_dimacs(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, os: pyrosetta.rosetta.std.ostream) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::output_dimacs(std::ostream &) const –> void
- prepare_graph_for_simulated_annealing(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
- iterate across edges and nodes and allow them to prepare
for simulated annealing
C++: core::pack::interaction_graph::InteractionGraphBase::prepare_graph_for_simulated_annealing() –> void
- print(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print() const –> void
- print_current_state_assignment(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_current_state_assignment() const –> void
- print_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertex_groups() –> void
- print_vertices(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::print_vertices() const –> void
- reset_edge_list_iterator_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) None ¶
- set the Graph’s (single) edge list iterator to the beginning of the edge list
for a particular node
C++: core::pack::interaction_graph::InteractionGraphBase::reset_edge_list_iterator_for_node(int) const –> void
- set_edge_weight(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node1: int, node2: int, edge_weight: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_edge_weight(int, int, double) –> void
- set_errorfull_deltaE_threshold(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, deltaE: float) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_errorfull_deltaE_threshold(float) –> void
- set_network_state(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_states: pyrosetta.rosetta.ObjexxFCL.FArray1_int_t) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_network_state(class ObjexxFCL::FArray1<int> &) –> float
- set_num_states_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int, num_states: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_num_states_for_node(int, int) –> void
- set_number_of_energy_sum_vertex_groups(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, num_groups: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_number_of_energy_sum_vertex_groups(int) –> void
- set_onebody_energies_multithreaded(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int, rotset: core::pack::rotamer_set::RotamerSet, pose: pyrosetta.rosetta.core.pose.Pose, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction, task: pyrosetta.rosetta.core.pack.task.PackerTask, packer_neighbor_graph: pyrosetta.rosetta.utility.graph.Graph, thread_assignments: pyrosetta.rosetta.basic.thread_manager.RosettaThreadAssignmentInfo) None ¶
- Compute and store the onebody energy for all rotamers at a position. Safe for
a multithreaded context.
Requires that the number of states was already set.
Vikram K. Mulligan (vmulligan.org).
C++: core::pack::interaction_graph::InteractionGraphBase::set_onebody_energies_multithreaded(const unsigned long, class std::shared_ptr<const class core::pack::rotamer_set::RotamerSet>, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>, const class basic::thread_manager::RosettaThreadAssignmentInfo &) –> void
- set_state_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_ind: int, new_state: int) float ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_state_for_node(int, int) –> float
- set_vertex_member_of_group(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, vertex: int, group: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::set_vertex_member_of_group(int, int) –> void
- update_one_body_energies(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, old_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t, new_energy1b: pyrosetta.rosetta.ObjexxFCL.FArray1_float_t) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::update_one_body_energies(class ObjexxFCL::FArray1<float> &, class ObjexxFCL::FArray1<float> &) –> void
- vertex_already_reached(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node_index: int) bool ¶
C++: core::pack::interaction_graph::InteractionGraphBase::vertex_already_reached(int) –> bool
- zero_one_body_energies_for_node(self: pyrosetta.rosetta.core.pack.interaction_graph.InteractionGraphBase, node: int) None ¶
C++: core::pack::interaction_graph::InteractionGraphBase::zero_one_body_energies_for_node(int) –> void