void assign_blame(const RestraintsTemp &rs,
const ParticlesTemp &ps, FloatKey attribute) {
IMP_FUNCTION_LOG;
for (unsigned int i = 0; i < ps.size(); ++i) {
if (ps[i]->has_attribute(attribute)) {
ps[i]->set_value(attribute, 0);
} else {
ps[i]->add_attribute(attribute, 0, false);
}
}
Restraints drs;
for (unsigned int i = 0; i < rs.size(); ++i) {
Pointer<Restraint> rd = rs[i]->create_decomposition();
if (rd) {
drs.push_back(rd);
}
}
IMP_NEW(RestraintsScoringFunction, rsf, (drs));
rsf->evaluate(false);
DependencyGraph dg = get_dependency_graph(IMP::internal::get_model(rs));
// attempt to get around boost/gcc bug and the most vexing parse
DependencyGraphVertexIndex dgi((IMP::get_vertex_index(dg)));
ControlledBy controlled_by;
for (unsigned int i = 0; i < ps.size(); ++i) {
ParticlesTemp cps = get_dependent_particles(ps[i], ps, dg, dgi);
IMP_INTERNAL_CHECK(cps.size() > 0, "No dependent particles for " << ps[i]);
for (unsigned int j = 0; j < cps.size(); ++j) {
controlled_by[cps[j]] = ps[i];
}
}
for (unsigned int i = 0; i < drs.size(); ++i) {
distribute_blame(drs[i], controlled_by, attribute, 1.0);
}
}
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 RestraintCache::add_restraints(const kernel::RestraintsAdaptor &rs) {
IMP_OBJECT_LOG;
if (rs.empty()) return;
kernel::Model *m = rs[0]->get_model();
DependencyGraph dg = get_dependency_graph(m);
ParticleStatesTable *pst = cache_.get_generator().get_particle_states_table();
DepMap dependencies;
kernel::ParticlesTemp allps = pst->get_particles();
DependencyGraphVertexIndex index = IMP::get_vertex_index(dg);
for (unsigned int i = 0; i < allps.size(); ++i) {
kernel::ParticlesTemp depp =
get_dependent_particles(allps[i], allps, dg, index);
for (unsigned int j = 0; j < depp.size(); ++j) {
dependencies[depp[j]].push_back(allps[i]);
}
dependencies[allps[i]].push_back(allps[i]);
IMP_LOG_TERSE("Particle " << Showable(allps[i]) << " controls "
<< dependencies[allps[i]] << std::endl);
}
for (unsigned int i = 0; i < rs.size(); ++i) {
base::Pointer<kernel::Restraint> r = rs[i]->create_decomposition();
IMP_IF_LOG(TERSE) {
IMP_LOG_TERSE("Before:" << std::endl);
IMP_LOG_WRITE(TERSE, show_restraint_hierarchy(rs[i]));
}
if (r) {
IMP_LOG_TERSE("after:" << std::endl);
IMP_LOG_WRITE(TERSE, show_restraint_hierarchy(r));
add_restraint_internal(r, next_index_, nullptr,
std::numeric_limits<double>::max(), Subset(),
dependencies);
}
++next_index_;
}
IMP_IF_LOG(TERSE) {
IMP_LOG_WRITE(TERSE, show_restraint_information(IMP_STREAM));
}
}
SubsetGraph get_restraint_graph(ScoringFunctionAdaptor in,
const ParticleStatesTable *pst) {
RestraintsTemp rs =
IMP::create_decomposition(in->create_restraints());
// ScoreStatesTemp ss= get_required_score_states(rs);
SubsetGraph ret(rs.size()); // + ss.size());
IMP_LOG_TERSE("Creating restraint graph on " << rs.size() << " restraints."
<< std::endl);
boost::unordered_map<Particle *, int> map;
SubsetGraphVertexName pm = boost::get(boost::vertex_name, ret);
DependencyGraph dg = get_dependency_graph(rs[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);
}*/
Subset ps = pst->get_subset();
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);
}
}
for (unsigned int i = 0; i < rs.size(); ++i) {
ParticlesTemp pl = IMP::get_input_particles(rs[i]->get_inputs());
std::sort(pl.begin(), pl.end());
pl.erase(std::unique(pl.begin(), pl.end()), pl.end());
Subset os(pl);
for (unsigned int j = 0; j < pl.size(); ++j) {
pl[j] = ps[map[pl[j]]];
}
std::sort(pl.begin(), pl.end());
pl.erase(std::unique(pl.begin(), pl.end()), pl.end());
Subset s(pl);
IMP_LOG_VERBOSE("Subset for restraint " << rs[i]->get_name() << " is " << s
<< " from " << os << std::endl);
pm[i] = s;
}
/*ScoreStatesTemp ss= get_required_score_states(rs);
for (ScoreStatesTemp::const_iterator it= ss.begin();
it != ss.end(); ++it) {
ParticlesTemp pl= (*it)->get_input_particles();
add_edges(ps, pl, map, *it, ret);
ParticlesTemp opl= (*it)->get_output_particles();
add_edges(ps, opl, map, *it, ret);
}
IMP_INTERNAL_CHECK(boost::num_vertices(ret) == ps.size(),
"Wrong number of vertices "
<< boost::num_vertices(ret)
<< " vs " << ps.size());*/
for (unsigned int i = 0; i < boost::num_vertices(ret); ++i) {
for (unsigned int j = 0; j < i; ++j) {
if (get_intersection(pm[i], pm[j]).size() > 0) {
boost::add_edge(i, j, ret);
IMP_LOG_VERBOSE("Connecting " << rs[i]->get_name() << " with "
<< rs[j]->get_name() << std::endl);
}
}
}
return ret;
}
