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

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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
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13
src/compute_cluster_atom.cpp
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@ -29,15 +29,12 @@
using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
/* ---------------------------------------------------------------------- */
ComputeClusterAtom::ComputeClusterAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 4) error->all("Illegal compute cluster/atom command");
if (narg != 4) error->all(FLERR,"Illegal compute cluster/atom command");
double cutoff = atof(arg[3]);
cutsq = cutoff*cutoff;
@ -62,11 +59,11 @@ ComputeClusterAtom::~ComputeClusterAtom()
void ComputeClusterAtom::init()
{
if (atom->tag_enable == 0)
error->all("Cannot use compute cluster/atom unless atoms have IDs");
error->all(FLERR,"Cannot use compute cluster/atom unless atoms have IDs");
if (force->pair == NULL)
error->all("Compute cluster/atom requires a pair style be defined");
error->all(FLERR,"Compute cluster/atom requires a pair style be defined");
if (sqrt(cutsq) > force->pair->cutforce)
error->all("Compute cluster/atom cutoff is longer than pairwise cutoff");
error->all(FLERR,"Compute cluster/atom cutoff is longer than pairwise cutoff");
// need an occasional full neighbor list
// full required so that pair of atoms on 2 procs both set their clusterID
@ -82,7 +79,7 @@ void ComputeClusterAtom::init()
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"cluster/atom") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning("More than one compute cluster/atom");
error->warning(FLERR,"More than one compute cluster/atom");
}
/* ---------------------------------------------------------------------- */