randomize_particles.h

Go to the documentation of this file.

/**
 *  \file IMP/npctransport/randomize_particles.h
 *  \brief Randomizing particles in a bounding volume
 *
 *  Copyright 2007-2020 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPNPCTRANSPORT_RANDOMIZING_H
#define IMPNPCTRANSPORT_RANDOMIZING_H

#include "npctransport_config.h"
#include <IMP/core/rigid_bodies.h>
#include <IMP/core/XYZ.h>
#include <IMP/algebra/vector_generators.h>

IMPNPCTRANSPORT_BEGIN_NAMESPACE

template <class RigidBody, class BoundingVolume>
void randomize_rigid_body(RigidBody rbi, const BoundingVolume &bv) {
  core::RigidBody rb(rbi);
  algebra::Rotation3D rot = algebra::get_random_rotation_3d();
  algebra::Vector3D trans = algebra::get_random_vector_in(bv);
  algebra::Transformation3D tr(rot, trans);
  algebra::ReferenceFrame3D rf(tr);
  rb.set_reference_frame(rf);
}

/** Randomize the positions of a set of particles within a bounding
    volume. Rigid bodies have their orientation randomized too.
    @note Particles are randomized only if their coordinates are optimizable,
    that is, get_coordinates_are_optimized() == true)
*/
template <class ParticlesList, class BoundingVolume>
void randomize_particles(const ParticlesList &ps, const BoundingVolume &bv) {
  for (unsigned int i = 0; i < ps.size(); ++i) {
    core::XYZ d(ps[i]);
    if (d.get_coordinates_are_optimized()) {
      if (core::RigidBody::get_is_setup(ps[i])) {
        randomize_rigid_body(ps[i], bv);
      } else {
        d.set_coordinates(algebra::get_random_vector_in(bv));
      }
    } else if (core::RigidMember::get_is_setup(ps[i])) {
      /* since this is unlikely to be speed critical, don't bother
         to check if we have randomized it already.*/
      core::RigidMember rm(ps[i]);
      core::RigidBody parent_rb = rm.get_rigid_body();
      if (parent_rb.get_coordinates_are_optimized()) {
        randomize_rigid_body(parent_rb, bv);
      }
    }
  }
}

IMPNPCTRANSPORT_END_NAMESPACE

#endif /* IMPNPCTRANSPORT_RANDOMIZING_H */