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

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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.
This commit is contained in:
Axel Kohlmeyer
2017-06-28 06:26:21 -04:00
parent f7077d9672
commit d0470799ac
2 changed files with 5 additions and 4 deletions
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3
src/atom.cpp
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@ -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) void Atom::check_mass(const char *file, int line)
{ {
if (mass == NULL) return; if (mass == NULL) return;
if (rmass_flag) return;
for (int itype = 1; itype <= ntypes; itype++) for (int itype = 1; itype <= ntypes; itype++)
if (mass_setflag[itype] == 0) if (mass_setflag[itype] == 0)
error->all(file,line,"Not all per-type masses are set"); error->all(file,line,"Not all per-type masses are set");

6
src/molecule.cpp
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@ -219,7 +219,7 @@ void Molecule::compute_mass()
if (massflag) return; if (massflag) return;
massflag = 1; massflag = 1;
if (!rmassflag) atom->check_mass(FLERR); atom->check_mass(FLERR);
masstotal = 0.0; masstotal = 0.0;
for (int i = 0; i < natoms; i++) { for (int i = 0; i < natoms; i++) {
@ -243,7 +243,7 @@ void Molecule::compute_com()
if (!comflag) { if (!comflag) {
comflag = 1; comflag = 1;
if (!rmassflag) atom->check_mass(FLERR); atom->check_mass(FLERR);
double onemass; double onemass;
com[0] = com[1] = com[2] = 0.0; com[0] = com[1] = com[2] = 0.0;
@ -308,7 +308,7 @@ void Molecule::compute_inertia()
if (!inertiaflag) { if (!inertiaflag) {
inertiaflag = 1; inertiaflag = 1;
if (!rmassflag) atom->check_mass(FLERR); atom->check_mass(FLERR);
double onemass,dx,dy,dz; double onemass,dx,dy,dz;
for (int i = 0; i < 6; i++) itensor[i] = 0.0; for (int i = 0; i < 6; i++) itensor[i] = 0.0;