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added functionity to lib interface

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This commit is contained in:
Steve Plimpton
2016-12-13 16:22:17 -07:00
parent fb3f597f41
commit ae5764beac
28 changed files with 386 additions and 160 deletions
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18
src/compute_property_atom.cpp
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@ -361,8 +361,8 @@ ComputePropertyAtom::~ComputePropertyAtom()
{
delete [] pack_choice;
delete [] index;
memory->destroy(vector);
memory->destroy(array);
memory->destroy(vector_atom);
memory->destroy(array_atom);
}
/* ---------------------------------------------------------------------- */
@ -386,23 +386,21 @@ void ComputePropertyAtom::compute_peratom()
if (atom->nmax > nmax) {
nmax = atom->nmax;
if (nvalues == 1) {
memory->destroy(vector);
memory->create(vector,nmax,"property/atom:vector");
vector_atom = vector;
memory->destroy(vector_atom);
memory->create(vector_atom,nmax,"property/atom:vector");
} else {
memory->destroy(array);
memory->create(array,nmax,nvalues,"property/atom:array");
array_atom = array;
memory->destroy(array_atom);
memory->create(array_atom,nmax,nvalues,"property/atom:array");
}
}
// fill vector or array with per-atom values
if (nvalues == 1) {
buf = vector;
buf = vector_atom;
(this->*pack_choice[0])(0);
} else {
if (nmax) buf = &array[0][0];
if (nmax) buf = &array_atom[0][0];
else buf = NULL;
for (int n = 0; n < nvalues; n++)
(this->*pack_choice[n])(n);