ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/compute_centro_atom.cpp
View File

@ -37,14 +37,14 @@ using namespace LAMMPS_NS;
ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 4) error->all("Illegal compute centro/atom command");
if (narg != 4) error->all(FLERR,"Illegal compute centro/atom command");
if (strcmp(arg[3],"fcc") == 0) nnn = 12;
else if (strcmp(arg[3],"bcc") == 0) nnn = 8;
else nnn = atoi(arg[3]);
if (nnn <= 0 || nnn % 2)
error->all("Illegal neighbor value for compute centro/atom command");
error->all(FLERR,"Illegal neighbor value for compute centro/atom command");
peratom_flag = 1;
size_peratom_cols = 0;
@ -70,13 +70,13 @@ ComputeCentroAtom::~ComputeCentroAtom()
void ComputeCentroAtom::init()
{
if (force->pair == NULL)
error->all("Compute centro/atom requires a pair style be defined");
error->all(FLERR,"Compute centro/atom requires a pair style be defined");
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"centro/atom") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning("More than one compute centro/atom");
error->warning(FLERR,"More than one compute centro/atom");
// need an occasional full neighbor list