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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5750 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-03-07 22:46:16 +00:00
parent e91220a661
commit de606547aa
1 changed files with 92 additions and 34 deletions
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62
src/DIPOLE/atom_vec_dipole.cpp
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@ -176,7 +176,7 @@ int AtomVecDipole::pack_comm_vel(int n, int *list, double *buf,
int pbc_flag, int *pbc) int pbc_flag, int *pbc)
{ {
int i,j,m; int i,j,m;
double dx,dy,dz; double dx,dy,dz,dvx,dvy,dvz;
m = 0; m = 0;
if (pbc_flag == 0) { if (pbc_flag == 0) {
@ -205,6 +205,7 @@ int AtomVecDipole::pack_comm_vel(int n, int *list, double *buf,
dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
dz = pbc[2]*domain->zprd; dz = pbc[2]*domain->zprd;
} }
if (!deform_vremap) {
for (i = 0; i < n; i++) { for (i = 0; i < n; i++) {
j = list[i]; j = list[i];
buf[m++] = x[j][0] + dx; buf[m++] = x[j][0] + dx;
@ -220,6 +221,32 @@ int AtomVecDipole::pack_comm_vel(int n, int *list, double *buf,
buf[m++] = omega[j][1]; buf[m++] = omega[j][1];
buf[m++] = omega[j][2]; buf[m++] = omega[j][2];
} }
} else {
dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
dvz = pbc[2]*h_rate[2];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = mu[j][0];
buf[m++] = mu[j][1];
buf[m++] = mu[j][2];
if (mask[i] & deform_groupbit) {
buf[m++] = v[j][0] + dvx;
buf[m++] = v[j][1] + dvy;
buf[m++] = v[j][2] + dvz;
} else {
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
}
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
}
} }
return m; return m;
} }
@ -399,7 +426,7 @@ int AtomVecDipole::pack_border_vel(int n, int *list, double *buf,
int pbc_flag, int *pbc) int pbc_flag, int *pbc)
{ {
int i,j,m; int i,j,m;
double dx,dy,dz; double dx,dy,dz,dvx,dvy,dvz;
m = 0; m = 0;
if (pbc_flag == 0) { if (pbc_flag == 0) {
@ -432,6 +459,7 @@ int AtomVecDipole::pack_border_vel(int n, int *list, double *buf,
dy = pbc[1]; dy = pbc[1];
dz = pbc[2]; dz = pbc[2];
} }
if (!deform_vremap) {
for (i = 0; i < n; i++) { for (i = 0; i < n; i++) {
j = list[i]; j = list[i];
buf[m++] = x[j][0] + dx; buf[m++] = x[j][0] + dx;
@ -451,6 +479,36 @@ int AtomVecDipole::pack_border_vel(int n, int *list, double *buf,
buf[m++] = omega[j][1]; buf[m++] = omega[j][1];
buf[m++] = omega[j][2]; buf[m++] = omega[j][2];
} }
} else {
dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
dvz = pbc[2]*h_rate[2];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = q[j];
buf[m++] = mu[j][0];
buf[m++] = mu[j][1];
buf[m++] = mu[j][2];
if (mask[i] & deform_groupbit) {
buf[m++] = v[j][0] + dvx;
buf[m++] = v[j][1] + dvy;
buf[m++] = v[j][2] + dvz;
} else {
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
}
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
}
} }
return m; return m;
} }