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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5940 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-04-14 17:40:40 +00:00
parent f7ce52785b
commit 759ee1f3e8
26 changed files with 490 additions and 259 deletions
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73
src/DIPOLE/atom_vec_dipole.cpp
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@ -44,7 +44,6 @@ AtomVecDipole::AtomVecDipole(LAMMPS *lmp, int narg, char **arg) :
size_data_vel = 7;
xcol_data = 4;
atom->dipole_flag = 1;
atom->q_flag = atom->mu_flag = 1;
}
@ -232,12 +231,18 @@ int AtomVecDipole::pack_comm_vel(int n, int *list, double *buf,
/* ---------------------------------------------------------------------- */
int AtomVecDipole::pack_comm_one(int i, double *buf)
int AtomVecDipole::pack_comm_hybrid(int n, int *list, double *buf)
{
buf[0] = mu[i][0];
buf[1] = mu[i][1];
buf[2] = mu[i][2];
return 3;
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = mu[j][0];
buf[m++] = mu[j][1];
buf[m++] = mu[j][2];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -281,12 +286,18 @@ void AtomVecDipole::unpack_comm_vel(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecDipole::unpack_comm_one(int i, double *buf)
int AtomVecDipole::unpack_comm_hybrid(int n, int first, double *buf)
{
mu[i][0] = buf[0];
mu[i][1] = buf[1];
mu[i][2] = buf[2];
return 3;
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
mu[i][0] = buf[m++];
mu[i][1] = buf[m++];
mu[i][2] = buf[m++];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -461,14 +472,20 @@ int AtomVecDipole::pack_border_vel(int n, int *list, double *buf,
/* ---------------------------------------------------------------------- */
int AtomVecDipole::pack_border_one(int i, double *buf)
int AtomVecDipole::pack_border_hybrid(int n, int *list, double *buf)
{
buf[0] = q[i];
buf[1] = mu[i][0];
buf[2] = mu[i][1];
buf[3] = mu[i][2];
buf[4] = mu[i][3];
return 5;
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = q[j];
buf[m++] = mu[j][0];
buf[m++] = mu[j][1];
buf[m++] = mu[j][2];
buf[m++] = mu[j][3];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -524,14 +541,20 @@ void AtomVecDipole::unpack_border_vel(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecDipole::unpack_border_one(int i, double *buf)
int AtomVecDipole::unpack_border_hybrid(int n, int first, double *buf)
{
q[i] = buf[0];
mu[i][0] = buf[1];
mu[i][1] = buf[2];
mu[i][2] = buf[3];
mu[i][3] = buf[4];
return 5;
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
q[i] = buf[m++];
mu[i][0] = buf[m++];
mu[i][1] = buf[m++];
mu[i][2] = buf[m++];
mu[i][3] = buf[m++];
}
return m;
}
/* ----------------------------------------------------------------------