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();
}
}
}
}
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();
}
}
}
}