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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3374 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-11-09 23:06:58 +00:00
parent df2c612dce
commit ac5efc97ad
3 changed files with 25 additions and 8 deletions
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17
src/COLLOID/fix_wall_colloid.cpp
View File

@ -111,6 +111,7 @@ void FixWallColloid::init()
error->all("Fix wall/colloid cannot be used with atom attribute diameter");
// insure all particle shapes are spherical
// can be polydisperse
for (int i = 1; i <= atom->ntypes; i++)
if ((atom->shape[i][0] != atom->shape[i][1]) ||
@ -118,6 +119,22 @@ void FixWallColloid::init()
(atom->shape[i][1] != atom->shape[i][2]))
error->all("Fix wall/colloid requires spherical particles");
// insure all particles in group are finite-size
double **shape = atom->shape;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int flag = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (atom->shape[type[i]][0] == 0.0) flag = 1;
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall) error->all("Fix wall/colloid requires finite-size particles");
if (strcmp(update->integrate_style,"respa") == 0)
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}

12
src/COLLOID/pair_lubricate.cpp
View File

@ -87,6 +87,7 @@ void PairLubricate::compute(int eflag, int vflag)
double **omega = atom->omega;
double **angmom = atom->angmom;
double **torque = atom->torque;
double **shape = atom->shape;
int *type = atom->type;
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
@ -110,7 +111,7 @@ void PairLubricate::compute(int eflag, int vflag)
ytmp = x[i][1];
ztmp = x[i][2];
itype = type[i];
radi = atom->shape[itype][0];
radi = shape[itype][0];
jlist = firstneigh[i];
jnum = numneigh[i];
@ -403,12 +404,13 @@ void PairLubricate::init_style()
else error->all("Pair lubricate requires atom attribute omega or angmom");
// insure all particle shapes are finite-size, spherical, and monodisperse
// for pair hybrid, should limit test to types using the pair style
double value = atom->shape[1][0];
if (value == 0.0) error->all("Pair lubricate requires extended particles");
double radi = atom->shape[1][0];
if (radi == 0.0) error->all("Pair lubricate requires extended particles");
for (int i = 1; i <= atom->ntypes; i++)
if (atom->shape[i][0] != value || atom->shape[i][0] != value ||
atom->shape[i][0] != value)
if (atom->shape[i][0] != radi || atom->shape[i][0] != radi ||
atom->shape[i][0] != radi)
error->all("Pair lubricate requires spherical, mono-disperse particles");
int irequest = neighbor->request(this);

4
src/COLLOID/pair_yukawa_colloid.cpp
View File

@ -133,6 +133,7 @@ void PairYukawaColloid::init_style()
"atom attribute diameter");
// insure all particle shapes are spherical
// can be point particles or polydisperse
for (int i = 1; i <= atom->ntypes; i++)
if ((atom->shape[i][0] != atom->shape[i][1]) ||
@ -140,9 +141,6 @@ void PairYukawaColloid::init_style()
(atom->shape[i][1] != atom->shape[i][2]))
error->all("Pair yukawa/colloid requires spherical particles");
if (force->newton_pair != 1)
error->all("Pair lubricate requires newton_pair on");
int irequest = neighbor->request(this);
}