Function deepmd::group_atoms_cpu

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.