Commit d0470799 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

consistently check for all per-atom-type masses being set only when per-atom masses are not set 

rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.
parent f7077d96

src/atom.cpp

+2 −1
Original line number Diff line number Diff line
@@ -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");

src/molecule.cpp

+3 −3
Original line number Diff line number Diff line
@@ -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;

CRA Git | Maintained and supported by SUSTech CRA and CCSE