diff --git a/src/angle.cpp b/src/angle.cpp index 1994a07c78..75925b7b94 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -82,7 +82,7 @@ void Angle::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or 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 cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/bond.cpp b/src/bond.cpp index ed8cc3dbd6..f29d9c8b5a 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -87,7 +87,7 @@ void Bond::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM or VIRIAL_CENTROID bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM or VIRIAL_CENTROID bit of vflag set vflag_either = 1 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/dihedral.cpp b/src/dihedral.cpp index f2d1a548c2..f7e9f9fb4a 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -81,7 +81,7 @@ void Dihedral::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or 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 cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/improper.cpp b/src/improper.cpp index 4e481462cf..f1accf25c7 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -79,7 +79,7 @@ void Improper::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or 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 cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/integrate.cpp b/src/integrate.cpp index e88182e9cf..8b8f607e00 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -139,7 +139,7 @@ void Integrate::ev_set(bigint ntimestep) int eflag_atom = 0; for (i = 0; i < nelist_atom; i++) if (elist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) eflag_atom = ENERGY_PERATOM; + if (flag) eflag_atom = ENERGY_ATOM; if (eflag_global) update->eflag_global = ntimestep; if (eflag_atom) update->eflag_atom = ntimestep; @@ -155,7 +155,7 @@ void Integrate::ev_set(bigint ntimestep) int vflag_atom = 0; for (i = 0; i < nvlist_atom; i++) if (vlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) vflag_atom = VIRIAL_PERATOM; + if (flag) vflag_atom = VIRIAL_ATOM; flag = 0; int cvflag_atom = 0; diff --git a/src/kspace.cpp b/src/kspace.cpp index 79fe10d849..9ca35b9e72 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -221,7 +221,7 @@ void KSpace::pair_check() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or 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_either = 1 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */