ICODE-ADC/lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-25 21:13:51 +00:00
parent e3cf018311
commit fbb475b9cd
149 changed files with 1402 additions and 1660 deletions
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6
src/compute_cna_atom.cpp
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@ -66,7 +66,7 @@ ComputeCNAAtom::ComputeCNAAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeCNAAtom::~ComputeCNAAtom()
{
memory->destroy_2d_int_array(nearest);
memory->destroy(nearest);
memory->sfree(nnearest);
memory->sfree(pattern);
}
@ -127,12 +127,12 @@ void ComputeCNAAtom::compute_peratom()
// grow arrays if necessary
if (atom->nlocal > nmax) {
memory->destroy_2d_int_array(nearest);
memory->destroy(nearest);
memory->sfree(nnearest);
memory->sfree(pattern);
nmax = atom->nmax;
nearest = memory->create_2d_int_array(nmax,MAXNEAR,"cna:nearest");
memory->create(nearest,nmax,MAXNEAR,"cna:nearest");
nnearest = (int *) memory->smalloc(nmax*sizeof(int),"cna:nnearest");
pattern = (double *) memory->smalloc(nmax*sizeof(double),
"cna:cna_pattern");