C++ (Cpp) rvector::unit Exemples

Exemple #1

void colvar::distance_pairs::calc_value()
{
  x.vector1d_value.resize(group1->size() * group2->size());

  if (!is_enabled(f_cvc_pbc_minimum_image)) {
    size_t i1, i2;
    for (i1 = 0; i1 < group1->size(); i1++) {
      for (i2 = 0; i2 < group2->size(); i2++) {
        cvm::rvector const dv = (*group2)[i2].pos - (*group1)[i1].pos;
        cvm::real const d = dv.norm();
        x.vector1d_value[i1*group2->size() + i2] = d;
        (*group1)[i1].grad = -1.0 * dv.unit();
        (*group2)[i2].grad =  dv.unit();
      }
    }
  } else {
    size_t i1, i2;
    for (i1 = 0; i1 < group1->size(); i1++) {
      for (i2 = 0; i2 < group2->size(); i2++) {
        cvm::rvector const dv = cvm::position_distance((*group1)[i1].pos,
                                                       (*group2)[i2].pos);
        cvm::real const d = dv.norm();
        x.vector1d_value[i1*group2->size() + i2] = d;
        (*group1)[i1].grad = -1.0 * dv.unit();
        (*group2)[i2].grad =  dv.unit();
      }
    }
  }
}

Exemple #2

Fichier : colvarcomp_distances.cpp Projet : RakeshArul/lammps

void colvar::distance_pairs::calc_value()
{
  x.vector1d_value.resize(group1.size() * group2.size());

  if (b_no_PBC) {
    size_t i1, i2;
    for (i1 = 0; i1 < group1.size(); i1++) {
      for (i2 = 0; i2 < group2.size(); i2++) {
        cvm::rvector const dv = group2[i2].pos - group1[i1].pos;
        cvm::real const d = dv.norm();
        x.vector1d_value[i1*group2.size() + i2] = d;
        group1[i1].grad = -1.0 * dv.unit();
        group2[i2].grad =  dv.unit();
      }
    }
  } else {
    size_t i1, i2;
    for (i1 = 0; i1 < group1.size(); i1++) {
      for (i2 = 0; i2 < group2.size(); i2++) {
        cvm::rvector const dv = cvm::position_distance(group1[i1].pos, group2[i2].pos);
        cvm::real const d = dv.norm();
        x.vector1d_value[i1*group2.size() + i2] = d;
        group1[i1].grad = -1.0 * dv.unit();
        group2[i2].grad =  dv.unit();
      }
    }
  }
}

Exemple #3

Fichier : colvarcomp_distances.cpp Projet : andeplane/lammps

void colvar::distance_pairs::apply_force(colvarvalue const &force)
{
  if (b_no_PBC) {
    size_t i1, i2;
    for (i1 = 0; i1 < group1->size(); i1++) {
      for (i2 = 0; i2 < group2->size(); i2++) {
        cvm::rvector const dv = (*group2)[i2].pos - (*group1)[i1].pos;
        (*group1)[i1].apply_force(force[i1*group2->size() + i2] * (-1.0) * dv.unit());
        (*group2)[i2].apply_force(force[i1*group2->size() + i2] * dv.unit());
      }
    }
  } else {
    size_t i1, i2;
    for (i1 = 0; i1 < group1->size(); i1++) {
      for (i2 = 0; i2 < group2->size(); i2++) {
        cvm::rvector const dv = cvm::position_distance((*group1)[i1].pos, (*group2)[i2].pos);
        (*group1)[i1].apply_force(force[i1*group2->size() + i2] * (-1.0) * dv.unit());
        (*group2)[i2].apply_force(force[i1*group2->size() + i2] * dv.unit());
      }
    }
  }
}