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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@513 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-04-20 23:09:16 +00:00
parent fe708e3bc8
commit 947a25bbad
1 changed files with 17 additions and 10 deletions
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27
src/displace_atoms.cpp
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@ -38,6 +38,8 @@ DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Pointers(lmp) {}
void DisplaceAtoms::command(int narg, char **arg)
{
int i;
if (domain->box_exist == 0)
error->all("Displace_atoms command before simulation box is defined");
if (narg < 2) error->all("Illegal displace_atoms command");
@ -84,7 +86,7 @@ void DisplaceAtoms::command(int narg, char **arg)
}
else xscale = yscale = zscale = 1.0;
// move atoms directly by specified 3-vector distance
// move atoms by specified 3-vector distance
if (style == MOVE) {
@ -97,17 +99,18 @@ void DisplaceAtoms::command(int narg, char **arg)
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
x[i][0] += delx;
x[i][1] += dely;
x[i][2] += delz;
}
}
}
// move atoms in ramped fashion
} else if (style == RAMP) {
// move atoms in ramped fashion
if (style == RAMP) {
int d_dim;
if (strcmp(arg[2],"x") == 0) d_dim = 0;
@ -151,7 +154,7 @@ void DisplaceAtoms::command(int narg, char **arg)
double fraction,dramp;
for (int i = 0; i < nlocal; i++) {
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo);
fraction = MAX(fraction,0.0);
@ -162,12 +165,16 @@ void DisplaceAtoms::command(int narg, char **arg)
}
}
// move atoms to new processors
// enforce PBC before in case atoms are outside box
// use comm::irregular() since atoms could have moved long distances
// move atoms back inside simulation box and to new processors
// use remap() instead of pbc() in case atoms moved a long distance
// use irregular() instead of exchange() in case atoms moved a long distance
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
comm->setup();
comm->irregular();