diff --git a/src/atom.cpp b/src/atom.cpp index df4db0a84205a8499ad78e85123ff72cd09b3c49..e46b1a72426bf8b9db25d9dd8487c49f4826f8df 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1514,12 +1514,13 @@ void Atom::set_mass(double *values) } /* ---------------------------------------------------------------------- - check that all masses have been set + check that all per-atom-type masses have been set ------------------------------------------------------------------------- */ void Atom::check_mass(const char *file, int line) { if (mass == NULL) return; + if (rmass_flag) return; for (int itype = 1; itype <= ntypes; itype++) if (mass_setflag[itype] == 0) error->all(file,line,"Not all per-type masses are set"); diff --git a/src/molecule.cpp b/src/molecule.cpp index 76b28e3d470611f56c9f33d367a6a8f6b53736fc..e0e9ec8aaf1cb3925a3318fa872edfc82b733e62 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -219,7 +219,7 @@ void Molecule::compute_mass() if (massflag) return; massflag = 1; - if (!rmassflag) atom->check_mass(FLERR); + atom->check_mass(FLERR); masstotal = 0.0; for (int i = 0; i < natoms; i++) { @@ -243,7 +243,7 @@ void Molecule::compute_com() if (!comflag) { comflag = 1; - if (!rmassflag) atom->check_mass(FLERR); + atom->check_mass(FLERR); double onemass; com[0] = com[1] = com[2] = 0.0; @@ -308,7 +308,7 @@ void Molecule::compute_inertia() if (!inertiaflag) { inertiaflag = 1; - if (!rmassflag) atom->check_mass(FLERR); + atom->check_mass(FLERR); double onemass,dx,dy,dz; for (int i = 0; i < 6; i++) itensor[i] = 0.0;