From d0470799ac8b491b6e88179cd03554f875698b76 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 28 Jun 2017 06:26:21 -0400
Subject: [PATCH] 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.
---
src/atom.cpp | 3 ++-
src/molecule.cpp | 6 +++---
2 files changed, 5 insertions(+), 4 deletions(-)
diff --git a/src/atom.cpp b/src/atom.cpp
index df4db0a842..e46b1a7242 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 76b28e3d47..e0e9ec8aaf 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;
--
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