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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11687 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-04-03 14:54:49 +00:00
parent bb871ed2a7
commit 7d99ce5d21
1 changed files with 10 additions and 12 deletions
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20
src/MC/fix_bond_create.cpp
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@ -312,6 +312,8 @@ void FixBondCreate::post_integrate()
tagint *tag = atom->tag;
tagint **bond_atom = atom->bond_atom;
int *num_bond = atom->num_bond;
int **nspecial = atom->nspecial;
tagint **special = atom->special;
int *mask = atom->mask;
int *type = atom->type;
@ -349,13 +351,10 @@ void FixBondCreate::post_integrate()
if (!possible) continue;
// do not allow a duplicate bond to be created
// check existing bonds of both I and J
// check 1-2 neighbors of atom I
for (k = 0; k < num_bond[i]; k++)
if (bond_atom[i][k] == tag[j]) possible = 0;
if (j < nlocal)
for (k = 0; k < num_bond[j]; k++)
if (bond_atom[j][k] == tag[i]) possible = 0;
for (k = 0; k < nspecial[i][0]; k++)
if (special[i][k] == tag[j]) possible = 0;
if (!possible) continue;
delx = xtmp - x[j][0];
@ -394,13 +393,11 @@ void FixBondCreate::post_integrate()
comm->forward_comm_fix(this);
// create bonds for atoms I own
// if other atom is owned by another proc, it should create same bond
// if both atoms list each other as winning bond partner
// only if both atoms list each other as winning bond partner
// and probability constraint is satisfied
// if other atom is owned by another proc, it should do same thing
int **bond_type = atom->bond_type;
int **nspecial = atom->nspecial;
tagint **special = atom->special;
int newton_bond = force->newton_bond;
int ncreate = 0;
@ -421,6 +418,7 @@ void FixBondCreate::post_integrate()
// if newton_bond is set, only store with I or J
// if not newton_bond, store bond with both I and J
// if J is ghost atom, other proc will be consistent
if (!newton_bond || tag[i] < tag[j]) {
if (num_bond[i] == atom->bond_per_atom)
@ -431,7 +429,7 @@ void FixBondCreate::post_integrate()
}
// add a 1-2 neighbor to special bond list for atom I
// atom J will also do this
// atom J will also do this whether owned by this proc or another proc
slist = special[i];
n1 = nspecial[i][0];