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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10162 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-28 19:19:31 +00:00
parent f37ae6cb74
commit 47df28ce06
1 changed files with 41 additions and 6 deletions
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47
src/RIGID/fix_rigid_small.cpp
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@ -151,6 +151,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
bodyown[i] = nlocal_body++;
} else bodyown[i] = -1;
// bodysize = sizeof(Body) in doubles
bodysize = sizeof(Body)/sizeof(double);
@ -217,6 +218,11 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
random = NULL;
if (langflag) random = new RanMars(lmp,seed + comm->me);
// mass vector for granular pair styles
mass_body = NULL;
nmax_mass = 0;
// firstflag = 1 triggers one-time initialization of rigid body attributes
firstflag = 1;
@ -244,6 +250,7 @@ FixRigidSmall::~FixRigidSmall()
delete random;
memory->destroy(langextra);
memory->destroy(mass_body);
}
/* ---------------------------------------------------------------------- */
@ -1289,10 +1296,7 @@ void FixRigidSmall::create_bodies()
n = 0;
for (i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue;
if (hash->find(molecule[i]) == hash->end()) {
hash->insert(std::pair<int,int> (molecule[i],n));
n++;
}
if (hash->find(molecule[i]) == hash->end()) (*hash)[molecule[i]] = n++;
}
// bbox = bounding box of each rigid body my atoms are part of
@ -1552,7 +1556,7 @@ void FixRigidSmall::setup_bodies()
atom->tri_flag || atom->mu_flag) {
int flag = 0;
for (i = 0; i < nlocal; i++) {
if (atom2body[i] < 0) continue;
if (bodytag[i] == 0) continue;
if (radius && radius[i] > 0.0) flag = 1;
if (ellipsoid && ellipsoid[i] >= 0) flag = 1;
if (line && line[i] >= 0) flag = 1;
@ -1577,7 +1581,7 @@ void FixRigidSmall::setup_bodies()
for (i = 0; i < nlocal; i++) {
eflags[i] = 0;
if (atom2body[i] < 0) continue;
if (bodytag[i] == 0) continue;
// set to POINT or SPHERE or ELLIPSOID or LINE
@ -2518,6 +2522,37 @@ void FixRigidSmall::reset_dt()
dtq = 0.5 * update->dt;
}
/* ---------------------------------------------------------------------- */
void *FixRigidSmall::extract(const char *str, int &dim)
{
if (strcmp(str,"body") == 0) {
dim = 1;
return atom2body;
}
// return vector of rigid body masses, for owned+ghost bodies
// used by granular pair styles, indexed by atom2body
if (strcmp(str,"masstotal") == 0) {
dim = 1;
if (nmax_mass < nmax_body) {
memory->destroy(mass_body);
nmax_mass = nmax_body;
memory->create(mass_body,nmax_mass,"rigid:mass_body");
}
int n = nlocal_body + nghost_body;
for (int i = 0; i < n; i++)
mass_body[i] = body[i].mass;
return mass_body;
}
return NULL;
}
/* ----------------------------------------------------------------------
return temperature of collection of rigid bodies
non-active DOF are removed by fflag/tflag and in tfactor