C++ ParticlesTemp::begin方法代码示例

ParticlesTemp CHARMMStereochemistryRestraint::get_input_particles() const
{
  ParticlesTemp ps;
  for (Particles::const_iterator b = bonds_.begin(); b != bonds_.end(); ++b) {
    ps.push_back(*b);
    ParticlesTemp bps = bond_score_->get_input_particles(*b);
    ps.insert(ps.end(), bps.begin(), bps.end());
  }
  for (Particles::const_iterator a = angles_.begin();
       a != angles_.end(); ++a) {
    ps.push_back(*a);
    ParticlesTemp bps = angle_score_->get_input_particles(*a);
    ps.insert(ps.end(), bps.begin(), bps.end());
  }
  for (Particles::const_iterator d = dihedrals_.begin();
       d != dihedrals_.end(); ++d) {
    ps.push_back(*d);
    ParticlesTemp bps = dihedral_score_->get_input_particles(*d);
    ps.insert(ps.end(), bps.begin(), bps.end());
  }
  for (Particles::const_iterator i = impropers_.begin();
       i != impropers_.end(); ++i) {
    ps.push_back(*i);
    ParticlesTemp bps = improper_score_->get_input_particles(*i);
    ps.insert(ps.end(), bps.begin(), bps.end());
  }
  return ps;
}

void MolecularDynamics::assign_velocities(Float temperature) {
  ParticleIndexes ips = get_simulation_particle_indexes();
  setup_degrees_of_freedom(ips);
  ParticlesTemp ps = IMP::internal::get_particle(get_model(), ips);

  boost::normal_distribution<Float> mrng(0., 1.);
  boost::variate_generator<RandomNumberGenerator &,
                           boost::normal_distribution<Float> >
      sampler(random_number_generator, mrng);

  for (ParticlesTemp::iterator iter = ps.begin(); iter != ps.end();
       ++iter) {
    Particle *p = *iter;
    LinearVelocity(p).set_velocity(algebra::Vector3D(sampler(), sampler(),
                                                     sampler()));
  }

  Float rescale =
      sqrt(temperature / get_kinetic_temperature(get_kinetic_energy()));

  for (ParticlesTemp::iterator iter = ps.begin(); iter != ps.end();
       ++iter) {
    Particle *p = *iter;
    LinearVelocity v(p);

    algebra::Vector3D velocity = v.get_velocity();
    velocity *= rescale;
    v.set_velocity(velocity);
  }
}

IMPCORE_BEGIN_NAMESPACE
MoveStatisticsScoreState::MoveStatisticsScoreState(
    const ParticlesTemp &ps)
    : ScoreState(ps[0]->get_model(), "MoveStatisticsScoreState%1%"),
      ps_(ps.begin(), ps.end()) {
  reset();
}

Subset RestraintCache::get_subset(Restraint *r,
                                  const DepMap &dependencies) const {
  ParticlesTemp ups = IMP::get_input_particles(r->get_inputs());
  std::sort(ups.begin(), ups.end());
  ups.erase(std::unique(ups.begin(), ups.end()), ups.end());
  ParticlesTemp outps;
  for (unsigned int i = 0; i < ups.size(); ++i) {
    DepMap::const_iterator it = dependencies.find(ups[i]);
    if (it != dependencies.end()) {
      outps = outps + it->second;
    }
  }
  std::sort(outps.begin(), outps.end());
  outps.erase(std::unique(outps.begin(), outps.end()), outps.end());
  return Subset(outps);
}

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;
}

IMPATOM_BEGIN_NAMESPACE

RemoveRigidMotionOptimizerState::RemoveRigidMotionOptimizerState(
    const ParticlesTemp &pis, unsigned skip_steps) :
  pis_(pis.begin(), pis.end()), skip_steps_(skip_steps),
    call_number_(0)
{
  vs_[0] = FloatKey("vx");
  vs_[1] = FloatKey("vy");
  vs_[2] = FloatKey("vz");
}

const ParticlesTemp RigidLeavesRefiner::get_refined(Particle *p) const {
  ParticlesTemp members = core::RigidBody(p).get_rigid_members();
  ParticlesTemp ret;
  for (ParticlesTemp::const_iterator it = members.begin(); it != members.end();
       ++it) {
    if (atom::Hierarchy::get_is_setup(*it)
        && atom::Hierarchy(*it).get_number_of_children() == 0) {
      ret.push_back(*it);
    }
  }
  return ret;
}

Float MolecularDynamics::get_kinetic_energy() const {
  // Conversion factor to get energy in kcal/mol from velocities in A/fs and
  // mass in g/mol
  static const Float conversion = 1.0 / 4.1868e-4;

  Float ekinetic = 0.;
  ParticlesTemp ps = get_simulation_particles();
  for (ParticlesTemp::iterator iter = ps.begin(); iter != ps.end();
       ++iter) {
    Particle *p = *iter;
    algebra::Vector3D v = LinearVelocity(p).get_velocity();
    Float mass = Mass(p).get_mass();

    ekinetic += mass * (v[0] * v[0] + v[1] * v[1] + v[2] * v[2]);
  }
  return 0.5 * ekinetic * conversion;
}

ExampleSubsetFilterTable::ExampleSubsetFilterTable(
    unsigned int max_diff, const ParticlesTemp& ps)
    : domino::SubsetFilterTable("ExampleSubsetFilterTable%1%"),
      max_diff_(max_diff),
      ps_(ps.begin(), ps.end()) {}

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;
}

void CoreClosePairContainer::check_duplicates_input() const {
  ParticlesTemp ps = c_->get_particles();
  std::sort(ps.begin(), ps.end());
  IMP_USAGE_CHECK(std::unique(ps.begin(), ps.end()) == ps.end(),
                  "Duplicates in input");
}