Template Function deepmd::select_by_type
Defined in File common.h
Function Documentation
- template<typename VALUETYPE>
void deepmd::select_by_type(std::vector<int> &fwd_map, std::vector<int> &bkw_map, int &nghost_real, const std::vector<VALUETYPE> &dcoord_, const std::vector<int> &datype_, const int &nghost, const std::vector<int> &sel_type_) Get forward and backward map of selected atoms by atom types.
- Parameters
fwd_map – [out] The forward map with size natoms.
bkw_map – [out] The backward map with size nreal.
nghost_real – [out] The number of selected ghost atoms.
dcoord_ – [in] The coordinates of all atoms. Reserved for compatibility.
datype_ – [in] The atom types of all atoms.
nghost – [in] The number of ghost atoms.
sel_type_ – [in] The selected atom types.