#ifdef COMPUTE_CLASS ComputeStyle(nnn/atom,ComputeNNNAtom) #else #ifndef LMP_COMPUTE_NNN_ATOM_H #define LMP_COMPUTE_NNN_ATOM_H #include "compute.h" namespace LAMMPS_NS { class ComputeNNNAtom : public Compute { public: ComputeNNNAtom(class LAMMPS *, int, char **); ~ComputeNNNAtom(); void init(); void init_list(int, class NeighList *); void setup(); void compute_peratom(); private: int me; int iatomtype,jatomtype; int imaxbond,jmaxbond; double cutsq; int createcount,createcounttotal; int nmax; int countflag,commflag; int btype; int *bondcount; tagint *partner,*finalpartner; double *dist; class NeighList *list; }; } #endif #endif