/** * \file graph_base.cpp \brief classes for implementing a graph. * * Copyright 2007-2010 IMP Inventors. All rights reserved. * */ #include #include #include #include IMPCORE_BEGIN_INTERNAL_NAMESPACE static const double EXPANSION=1.0; static const unsigned int MAX_LEAF_SIZE=10; RigidBodyHierarchy::SpheresSplit RigidBodyHierarchy::divide_spheres(const std::vector > &ss, const SphereIndexes &s) { algebra::VectorD<3> centroid(0,0,0); for (unsigned int i=0; i< s.size(); ++i) { centroid += ss[s[i]].get_center(); } centroid/= s.size(); std::vector > pts(s.size()); for (unsigned int i=0; i< s.size(); ++i) { pts[i]= ss[s[i]].get_center()-centroid; } algebra::PrincipalComponentAnalysis pca = algebra::get_principal_components(pts); const algebra::VectorD<3> &v0=pca.get_principal_component(0), &v1= pca.get_principal_component(1), &v2= pca.get_principal_component(2); algebra::Rotation3D r= algebra::get_rotation_from_matrix(v0[0], v0[1], v0[2], v1[0], v1[1], v1[2], v2[0], v2[1], v2[2]) .get_inverse(); algebra::VectorD<3> minc(std::numeric_limits::max(), std::numeric_limits::max(), std::numeric_limits::max()), maxc(-std::numeric_limits::max(), -std::numeric_limits::max(), -std::numeric_limits::max()); for (unsigned int i=0; i< s.size(); ++i) { pts[i]= r.get_rotated(pts[i]); for (unsigned int j=0; j< 3; ++j) { minc[j]= std::min(minc[j], pts[i][j]); maxc[j]= std::max(maxc[j], pts[i][j]); } } double side=0; for (unsigned int j=0; j< 3; ++j) { side= std::max(side, (maxc[j]-minc[j])/2.0); } typedef algebra::DenseGrid3D Grid; Grid grid(side, algebra::BoundingBox3D(minc, maxc), SphereIndexes()); for (unsigned int i=0; i< s.size(); ++i) { Grid::Index ix= grid.get_nearest_index(pts[i]); IMP_LOG(TERSE, "Index is " << ix << " and extended is " << grid.get_extended_index(pts[i]) << std::endl); grid[ix].push_back(s[i]); IMP_INTERNAL_CHECK(grid[ix].back() == s[i], "Failed to push"); } SpheresSplit ret; for (Grid::AllIndexIterator it= grid.all_indexes_begin(); it != grid.all_indexes_end(); ++it) { //std::cout << "Gathering from " << *it << std::endl; if (!grid[*it].empty()) { ret.push_back(grid[*it]); } } return ret; } /* create a tree in a vector where the stored data is - indexes of children - bounding sphere (in the rigid body internal frame) a node always has children, even it is a leaf (if it is a leaf, the child is itself). Encode being a leaf by having a negative last index, that being the index into the array of particles. */ RigidBodyHierarchy::RigidBodyHierarchy(RigidBody d): rb_(d) { set_was_used(true); IMP_LOG(TERSE, "Building rigid body hierarchy for particle " << d.get_particle()->get_name() << " and particles " << Particles(rb_.get_members()) << std::endl); tree_.push_back(Data()); set_name(std::string("Rigid body hierachy for particle " + d.get_particle()->get_name())); // build spheres on internal coordinates IMP_USAGE_CHECK(rb_.get_number_of_members() > 0, "Rigid body has no members."); std::vector > spheres(rb_.get_number_of_members()); for (unsigned int i=0; i< spheres.size(); ++i) { Particle *rp= rb_.get_member(i); double r =XYZR(rp).get_radius(); algebra::VectorD<3> v= RigidMember(rp).get_internal_coordinates(); spheres[i]= algebra::SphereD<3>(v, r); } // call internal setup on spheres, 0, all indexes SphereIndexes leaves(spheres.size()); for (unsigned int i=0; i< leaves.size(); ++i) { leaves[i]=i; } typedef std::pair Node; std::vector stack; stack.push_back(Node(0, leaves)); do { Node cur; std::swap(cur,stack.back()); stack.pop_back(); IMP_INTERNAL_CHECK(!cur.second.empty(), "Don't call me with no spheres"); std::vector > ss(cur.second.size()); for (unsigned int i=0; i< cur.second.size(); ++i) { ss[i]= spheres[cur.second[i]]; } algebra::SphereD<3> ec= algebra::get_enclosing_sphere(ss); set_sphere(cur.first, algebra::SphereD<3>(ec.get_center(), ec.get_radius()*EXPANSION)); if (cur.second.size() &s) { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); tree_[ni].s_=s; } void RigidBodyHierarchy::set_leaf(unsigned int ni, const std::vector &ids) { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); tree_[ni].children_.resize(ids.size()); for (unsigned int i=0; i< ids.size(); ++i) { tree_[ni].children_[i]= -ids[i]-1; } } unsigned int RigidBodyHierarchy::add_children(unsigned int ni, unsigned int num_children) { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); IMP_INTERNAL_CHECK(num_children >1, "Need to have children"); unsigned int ret= tree_.size(); tree_.insert(tree_.end(), num_children, Data()); tree_[ni].children_.resize(num_children); for (unsigned int i=0; i< num_children; ++i) { tree_[ni].children_[i]= ret+i; } return ret; } bool RigidBodyHierarchy::get_is_leaf(unsigned int ni) const { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); IMP_INTERNAL_CHECK(!tree_[ni].children_.empty(), "Everything must have particles or children"); return tree_[ni].children_[0] < 0; } unsigned int RigidBodyHierarchy::get_number_of_particles(unsigned int ni) const { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); IMP_INTERNAL_CHECK(get_is_leaf(ni), "Only leaves have particles"); return tree_[ni].children_.size(); } unsigned int RigidBodyHierarchy::get_number_of_children(unsigned int ni) const { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); if (!get_is_leaf(ni)) { return tree_[ni].children_.size(); } else { return 1; } } unsigned int RigidBodyHierarchy::get_child(unsigned int ni, unsigned int i) const { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); IMP_INTERNAL_CHECK(tree_[ni].children_.size() > i, "Out of range in particle"); if (!get_is_leaf(ni)) { return tree_[ni].children_[i]; } else { return ni; } } Particle* RigidBodyHierarchy::get_particle(unsigned int ni, unsigned int i) const { IMP_INTERNAL_CHECK(ni < tree_.size(), "Out of range"); IMP_INTERNAL_CHECK(tree_[ni].children_.size() > i, "Out of range in particle"); IMP_INTERNAL_CHECK(tree_[ni].children_[i] < 0, "Not a leaf node"); int index= std::abs(tree_[ni].children_[i])-1; return rb_.get_member(index); } ParticlesTemp RigidBodyHierarchy::get_particles(unsigned int i) const { ParticlesTemp ret; std::vector stack(1, i); do { unsigned int i= stack.back(); stack.pop_back(); if (get_is_leaf(i)) { for (unsigned int j=0; j< get_number_of_particles(i); ++j) { ret.push_back(get_particle(i,j)); } } else { for (unsigned int j=0; j< get_number_of_children(i); ++j){ stack.push_back(get_child(i,j)); } } } while (!stack.empty()); return ret; } void RigidBodyHierarchy::do_show(std::ostream &out) const { for (unsigned int i=0; i< tree_.size(); ++i) { out << "Node " << i << ": "; if (get_is_leaf(i)) { for (unsigned int j=0; j< tree_[i].children_.size(); ++j) { out << get_particle(i, j)->get_name() << " "; } } else { for (unsigned int j=0; j< tree_[i].children_.size(); ++j) { out << tree_[i].children_[j] << " "; } } out << ": " << tree_[i].s_ << std::endl; } } std::vector > RigidBodyHierarchy::get_tree() const { std::vector > ret; for (unsigned int i=0; i< tree_.size(); ++i) { ret.push_back(get_sphere(i)); } return ret; } ObjectKey get_rigid_body_hierarchy_key() { ObjectKey ok(std::string("rigid body hierachy")); return ok; } namespace { inline double distance_bound(XYZR a, XYZR b) { return get_distance(a,b); } inline double distance_bound(const RigidBodyHierarchy *da, unsigned int i, XYZR b) { algebra::SphereD<3> s= da->get_sphere(i); double rd= algebra::get_distance(s, b.get_sphere()); #if 0 ParticlesTemp ta= da->get_particles(i); for (unsigned int ii=0; ii< ta.size(); ++ii) { double td= distance(XYZR(ta[ii]).get_sphere(),b.get_sphere()); IMP_INTERNAL_CHECK(td >= .95*rd, "Error in bounds"); } #endif return rd; } inline double distance_bound(const RigidBodyHierarchy *da, unsigned int i, const RigidBodyHierarchy *db, unsigned int j) { algebra::SphereD<3> sa= da->get_sphere(i); algebra::SphereD<3> sb= db->get_sphere(j); double rd= algebra::get_distance(sa, sb); #if 0 ParticlesTemp ta= da->get_particles(i); ParticlesTemp tb= db->get_particles(j); for (unsigned int ii=0; ii< ta.size(); ++ii) { for (unsigned int ij=0; ij< tb.size(); ++ij) { double td= distance(XYZR(ta[ii]), XYZR(tb[ij])); IMP_INTERNAL_CHECK(td >= .95*rd, "Error in bounds " << " the pair " << ParticlePair(ta[ii], tb[ij]) << " has distance " << td << " but the sphere " << " bound is " << rd << ". Spheres are " << sa << " and " << sb << " and particles are " << XYZR(ta[ii]) << " and " << XYZR(tb[ij])); } } #endif return rd; } } Particle* closest_particle(const RigidBodyHierarchy *da, const IMP::internal::Set &psa, XYZR pt) { typedef std::pair QP; std::multimap queue; double d= distance_bound(da, 0, pt); queue.insert(QP(d, 0)); double best_d=std::numeric_limits::max(); Particle *bp=NULL; do { std::pair v= *queue.begin(); queue.erase(queue.begin()); if (v.first > best_d) break; if (da->get_is_leaf(v.second)) { for (unsigned int i=0; i< da->get_number_of_particles(v.second); ++i) { Particle *p= da->get_particle(v.second, i); if (psa.find(p) != psa.end()) { XYZR dd(p); double d= get_distance(dd, pt); if (d < best_d) { best_d= d; bp= p; } } } } else { for (unsigned int i=0; i< da->get_number_of_children(v.second); ++i) { unsigned int c= da->get_child(v.second, i); double d= distance_bound(da, c, pt); if (d < best_d) { queue.insert(QP(d, c)); } } } } while (!queue.empty()); return bp; } ParticlesTemp close_particles(const RigidBodyHierarchy *da, const IMP::internal::Set &psa, XYZR pt, double dist) { typedef std::pair QP; ParticlesTemp ret; std::multimap queue; double d= distance_bound(da, 0, pt); queue.insert(QP(d, 0)); double best_d=std::numeric_limits::max(); do { std::pair v= *queue.begin(); queue.erase(queue.begin()); if (v.first > dist) break; if (da->get_is_leaf(v.second)) { for (unsigned int i=0; i< da->get_number_of_particles(v.second); ++i) { Particle *p= da->get_particle(v.second, i); if (psa.find(p) != psa.end()) { XYZR dd(p); double d= get_distance(dd, pt); if (d < dist) { ret.push_back(p); } } } } else { for (unsigned int i=0; i< da->get_number_of_children(v.second); ++i) { unsigned int c= da->get_child(v.second, i); double d= distance_bound(da, c, pt); if (d < best_d) { queue.insert(QP(d, c)); } } } } while (!queue.empty()); return ret; } ParticlePair closest_pair(const RigidBodyHierarchy *da, const IMP::internal::Set &psa, const RigidBodyHierarchy *db, const IMP::internal::Set &psb) { typedef std::pair IP; typedef std::pair QP; std::multimap queue; double d= distance_bound(da, 0, db, 0); queue.insert(QP(d, IP(0,0))); double best_d=std::numeric_limits::max(); ParticlePair bp; do { QP v= *queue.begin(); queue.erase(queue.begin()); if (v.first > best_d) break; /*IMP_LOG(TERSE, "Trying pair " << v.second.first << " " << v.second.second << std::endl);*/ if (da->get_is_leaf(v.second.first) && db->get_is_leaf(v.second.second)) { for (unsigned int i=0; i< da->get_number_of_particles(v.second.first); ++i) { if (psa.find(da->get_particle(v.second.first, i)) == psa.end()) continue; XYZR deca(da->get_particle(v.second.first, i)); for (unsigned int j=0; j< db->get_number_of_particles(v.second.second); ++j) { if (psb.find(db->get_particle(v.second.second, j)) == psb.end()) continue; XYZR decb(db->get_particle(v.second.second, j)); double d= get_distance(deca, decb); if (d < best_d) { bp= ParticlePair(deca, decb); /*IMP_LOG(VERBOSE, "Updating threshold to " << best_d << " due to pair " << bp << std::endl);*/ best_d= d; /*std::cout << "Updating threshold to " << best_d << " due to pair " << bp << std::endl;*/ } } } } else if (da->get_is_leaf(v.second.first)) { for (unsigned int j=0; j< db->get_number_of_children(v.second.second); ++j) { unsigned int child = db->get_child(v.second.second, j); double d= distance_bound(da, v.second.first, db, child); if (d < best_d) { queue.insert(QP(d, IP(v.second.first, child))); } } } else if (db->get_is_leaf(v.second.second)) { for (unsigned int i=0; i< da->get_number_of_children(v.second.first); ++i) { unsigned int child = da->get_child(v.second.first, i); double d= distance_bound(da, child, db, v.second.second); if (d < best_d) { queue.insert(QP(d, IP(child, v.second.second))); } } } else { for (unsigned int i=0; i< da->get_number_of_children(v.second.first); ++i) { unsigned int childa = da->get_child(v.second.first, i); for (unsigned int j=0; j< db->get_number_of_children(v.second.second); ++j) { unsigned int childb = db->get_child(v.second.second, j); double d= distance_bound(da, childa, db, childb); if (d < best_d) { queue.insert(QP(d, IP(childa, childb))); } } } } } while (!queue.empty()); return bp; } ParticlePairsTemp close_pairs(const RigidBodyHierarchy *da, const IMP::internal::Set &psa, const RigidBodyHierarchy *db, const IMP::internal::Set &psb, double dist) { typedef std::pair IP; typedef std::pair QP; std::multimap queue; double d= distance_bound(da, 0, db, 0); queue.insert(QP(d, IP(0,0))); double best_d=std::numeric_limits::max(); ParticlePairsTemp ret; do { QP v= *queue.begin(); queue.erase(queue.begin()); if (v.first > best_d) break; /*IMP_LOG(TERSE, "Trying pair " << v.second.first << " " << v.second.second << std::endl);*/ if (da->get_is_leaf(v.second.first) && db->get_is_leaf(v.second.second)) { for (unsigned int i=0; i< da->get_number_of_particles(v.second.first); ++i) { if (psa.find(da->get_particle(v.second.first, i)) == psa.end()) continue; XYZR deca(da->get_particle(v.second.first, i)); for (unsigned int j=0; j< db->get_number_of_particles(v.second.second); ++j) { if (psb.find(db->get_particle(v.second.second, j)) == psb.end()) continue; XYZR decb(db->get_particle(v.second.second, j)); double d= get_distance(deca, decb); if (d < dist) { ret.push_back(ParticlePair(deca, decb)); /*std::cout << "Updating threshold to " << best_d << " due to pair " << bp << std::endl;*/ } } } } else if (da->get_is_leaf(v.second.first)) { for (unsigned int j=0; j< db->get_number_of_children(v.second.second); ++j) { unsigned int child = db->get_child(v.second.second, j); double d= distance_bound(da, v.second.first, db, child); if (d < dist) { queue.insert(QP(d, IP(v.second.first, child))); } } } else if (db->get_is_leaf(v.second.second)) { for (unsigned int i=0; i< da->get_number_of_children(v.second.first); ++i) { unsigned int child = da->get_child(v.second.first, i); double d= distance_bound(da, child, db, v.second.second); if (d < dist) { queue.insert(QP(d, IP(child, v.second.second))); } } } else { for (unsigned int i=0; i< da->get_number_of_children(v.second.first); ++i) { unsigned int childa = da->get_child(v.second.first, i); for (unsigned int j=0; j< db->get_number_of_children(v.second.second); ++j) { unsigned int childb = db->get_child(v.second.second, j); double d= distance_bound(da, childa, db, childb); if (d < dist) { queue.insert(QP(d, IP(childa, childb))); } } } } } while (!queue.empty()); return ret; } IMPCORE_END_INTERNAL_NAMESPACE