C++ (Cpp) Angle::set_stiffness Examples

Example #1

File: CHARMMParameters.cpp Project: apolitis/imp

void CHARMMParameters::add_angle(kernel::Particle *p1, kernel::Particle *p2,
                                 kernel::Particle *p3,
                                 kernel::Particles &ps) const {
  IMP_OBJECT_LOG;
  Angle ad = Angle::setup_particle(new kernel::Particle(p1->get_model()),
                                   core::XYZ(p1), core::XYZ(p2), core::XYZ(p3));
  try {
    const CHARMMBondParameters &p = get_angle_parameters(
        CHARMMAtom(p1).get_charmm_type(), CHARMMAtom(p2).get_charmm_type(),
        CHARMMAtom(p3).get_charmm_type());
    ad.set_ideal(p.ideal / 180.0 * PI);
    ad.set_stiffness(std::sqrt(p.force_constant * 2.0));
  }
  catch (const base::IndexException &e) {
    // If no parameters, warn only
    IMP_WARN(e.what());
  }
  ps.push_back(ad);
}