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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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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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8
src/compute_rdf.cpp
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@ -38,13 +38,13 @@ using namespace LAMMPS_NS;
ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4 || (narg-4) % 2) error->all("Illegal compute rdf command");
if (narg < 4 || (narg-4) % 2) error->all(FLERR,"Illegal compute rdf command");
array_flag = 1;
extarray = 0;
nbin = atoi(arg[3]);
if (nbin < 1) error->all("Illegal compute rdf command");
if (nbin < 1) error->all(FLERR,"Illegal compute rdf command");
if (narg == 4) npairs = 1;
else npairs = (narg-4)/2;
@ -71,7 +71,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
force->bounds(arg[iarg],atom->ntypes,ilo[npairs],ihi[npairs]);
force->bounds(arg[iarg+1],atom->ntypes,jlo[npairs],jhi[npairs]);
if (ilo[npairs] > ihi[npairs] || jlo[npairs] > jhi[npairs])
error->all("Illegal compute rdf command");
error->all(FLERR,"Illegal compute rdf command");
npairs++;
iarg += 2;
}
@ -120,7 +120,7 @@ void ComputeRDF::init()
int i,m;
if (force->pair) delr = force->pair->cutforce / nbin;
else error->all("Compute rdf requires a pair style be defined");
else error->all(FLERR,"Compute rdf requires a pair style be defined");
delrinv = 1.0/delr;
// set 1st column of output array to bin coords