Function deepmd::group_atoms_cpu

Function Documentation

void deepmd::group_atoms_cpu(std::vector<std::vector<int>> &fragments, const std::vector<int> &idxs)

Group atoms into different fragments according to indexes.

Parameters

fragments – [out] The indexes of atoms that each fragment contains. Fragment has been sorted.
idxs – [in] The indexes of the fragment that each atom belongs to. -1 will be ignored.