/* ---------------------------------------------------------------------- Daniel Schwen Helper compute to store potential energies of individual pair styles in pair hybrid/weighted ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS ComputeStyle(store/pe,ComputeStorePE) #else #ifndef LMP_COMPUTE_STOREPE_H #define LMP_COMPUTE_STOREPE_H #include "compute.h" namespace LAMMPS_NS { class ComputeStorePE : public Compute { public: ComputeStorePE(class LAMMPS *, int, char **); ~ComputeStorePE(); void init(); void compute_vector(); //void modify_params(int narg, char **arg); double memory_usage(); private: double *sendvector; }; } #endif #endif