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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-26 00:50:29 +00:00
parent fbb475b9cd
commit 1f2a7add78
131 changed files with 1278 additions and 1496 deletions
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17
src/compute_atom_molecule.cpp
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@ -138,10 +138,8 @@ ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
aone = array = NULL;
if (nvalues == 1) {
vone = (double *) memory->smalloc(nmolecules*sizeof(double),
"atom/molecule:vone");
vector = (double *) memory->smalloc(nmolecules*sizeof(double),
"atom/molecule:vector");
memory->create(vone,nmolecules,"atom/molecule:vone");
memory->create(vector,nmolecules,"atom/molecule:vector");
vector_flag = 1;
size_vector = nmolecules;
extvector = 0;
@ -168,11 +166,11 @@ ComputeAtomMolecule::~ComputeAtomMolecule()
delete [] ids;
delete [] value2index;
memory->sfree(vone);
memory->sfree(vector);
memory->destroy(vone);
memory->destroy(vector);
memory->destroy(aone);
memory->destroy(array);
memory->sfree(scratch);
memory->destroy(scratch);
}
/* ---------------------------------------------------------------------- */
@ -320,9 +318,8 @@ void ComputeAtomMolecule::compute_one(int m)
} else if (which[m] == VARIABLE) {
if (atom->nlocal > maxatom) {
maxatom = atom->nmax;
memory->sfree(scratch);
scratch = (double *)
memory->smalloc(maxatom*sizeof(double),"atom/molecule:scratch");
memory->destroy(scratch);
memory->create(scratch,maxatom,"atom/molecule:scratch");
peratom = scratch;
}