diff --git a/src/force.h b/src/force.h index a43eaaddf9..f213200cf4 100644 --- a/src/force.h +++ b/src/force.h @@ -29,17 +29,23 @@ namespace LAMMPS_NS { enum { ENERGY_NONE = 0x00, ENERGY_GLOBAL = 0x01, - ENERGY_PERATOM = 0x02 + ENERGY_ATOM = 0x02 }; enum { VIRIAL_NONE = 0x00, - VIRIAL_TALLY = 0x01, + VIRIAL_PAIR = 0x01, VIRIAL_FDOTR = 0x02, - VIRIAL_PERATOM = 0x04, + VIRIAL_ATOM = 0x04, VIRIAL_CENTROID = 0x08 }; +enum { + CENTROID_SAME = 0x00, + CENTROID_AVAIL = 0x01, + CENTROID_NOTAVAIL = 0x02 +}; + class Force : protected Pointers { public: double boltz; // Boltzmann constant (eng/degree-K) diff --git a/src/pair.cpp b/src/pair.cpp index 396f50b09a..ca738c46e7 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -785,7 +785,7 @@ void Pair::del_tally_callback(Compute *ptr) eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR bit of vflag set vflag_global = 2 if VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM bit of vflag set vflag_atom = 1 if VIRIAL_CENTROID bit of vflag set and centroidstressflag != CENTROID_AVAIL cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set @@ -805,10 +805,10 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) eflag_either = eflag; eflag_global = eflag & ENERGY_GLOBAL; - eflag_atom = eflag & ENERGY_PERATOM; + eflag_atom = eflag & ENERGY_ATOM; - vflag_global = vflag & (VIRIAL_TALLY | VIRIAL_FDOTR); - vflag_atom = vflag & VIRIAL_PERATOM; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag & VIRIAL_ATOM; cvflag_atom = 0; if (vflag & VIRIAL_CENTROID) {