InteractionGraph get_interaction_graph(ScoringFunctionAdaptor rsi,
const ParticlesTemp &ps) {
if (ps.empty()) return InteractionGraph();
InteractionGraph ret(ps.size());
Restraints rs =
create_decomposition(rsi->create_restraints());
// Model *m= ps[0]->get_model();
boost::unordered_map<ModelObject *, int> map;
InteractionGraphVertexName pm = boost::get(boost::vertex_name, ret);
DependencyGraph dg = get_dependency_graph(ps[0]->get_model());
DependencyGraphVertexIndex index = IMP::get_vertex_index(dg);
/*IMP_IF_LOG(VERBOSE) {
IMP_LOG_VERBOSE( "dependency graph is \n");
IMP::internal::show_as_graphviz(dg, std::cout);
}*/
for (unsigned int i = 0; i < ps.size(); ++i) {
ParticlesTemp t = get_dependent_particles(
ps[i], ParticlesTemp(ps.begin(), ps.end()), dg, index);
for (unsigned int j = 0; j < t.size(); ++j) {
IMP_USAGE_CHECK(map.find(t[j]) == map.end(),
"Currently particles which depend on more "
<< "than one particle "
<< "from the input set are not supported."
<< " Particle \"" << t[j]->get_name()
<< "\" depends on \"" << ps[i]->get_name()
<< "\" and \""
<< ps[map.find(t[j])->second]->get_name() << "\"");
map[t[j]] = i;
}
IMP_IF_LOG(VERBOSE) {
IMP_LOG_VERBOSE("Particle \"" << ps[i]->get_name() << "\" controls ");
for (unsigned int i = 0; i < t.size(); ++i) {
IMP_LOG_VERBOSE("\"" << t[i]->get_name() << "\" ");
}
IMP_LOG_VERBOSE(std::endl);
}
pm[i] = ps[i];
}
IMP::Restraints all_rs = IMP::get_restraints(rs);
for (Restraints::const_iterator it = all_rs.begin();
it != all_rs.end(); ++it) {
ModelObjectsTemp pl = (*it)->get_inputs();
add_edges(ps, pl, map, *it, ret);
}
/* Make sure that composite score states (eg the normalizer for
rigid body rotations) don't induce interactions among unconnected
particles.*/
ScoreStatesTemp ss = get_required_score_states(rs);
for (ScoreStatesTemp::const_iterator it = ss.begin(); it != ss.end(); ++it) {
ModelObjectsTemps interactions = (*it)->get_interactions();
for (unsigned int i = 0; i < interactions.size(); ++i) {
add_edges(ps, interactions[i], map, *it, ret);
}
}
IMP_INTERNAL_CHECK(boost::num_vertices(ret) == ps.size(),
"Wrong number of vertices " << boost::num_vertices(ret)
<< " vs " << ps.size());
return ret;
}
void Optimizer::update_states() const {
IMP_LOG_VERBOSE("Updating OptimizerStates " << std::flush);
BOOST_FOREACH(ScoreState * ss, get_required_score_states()) {
ss->before_evaluate();
}
for (OptimizerStateConstIterator it = optimizer_states_begin();
it != optimizer_states_end(); ++it) {
IMP_CHECK_OBJECT(*it);
(*it)->update();
IMP_LOG_VERBOSE("." << std::flush);
}
IMP_LOG_VERBOSE("done." << std::endl);
}
void ScoreState::handle_set_has_required_score_states(bool tf) {
if (tf) {
IMP_USAGE_CHECK(update_order_ == -1, "Already had update order");
if (!get_model()->do_get_required_score_states(this).empty()) {
update_order_ =
get_required_score_states().back()->get_update_order() + 1;
IMP_LOG_VERBOSE(
"Update order for "
<< get_name() << " is " << update_order_ << " due to "
<< get_model()->do_get_required_score_states(this).back()->get_name()
<< std::endl);
} else {
update_order_ = 0;
}
} else {
update_order_ = -1;
}
}
