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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9737 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-03 16:52:29 +00:00
parent e4580f5896
commit da77d5e62a
37 changed files with 1394 additions and 6 deletions
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89
src/atom_vec_hybrid.cpp
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@ -901,6 +901,95 @@ void AtomVecHybrid::data_vel(int m, char **values)
n += styles[k]->data_vel_hybrid(m,&values[n]);
}
/* ----------------------------------------------------------------------
pack atom info for data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecHybrid::pack_data(double **buf)
{
int k,m;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = tag[i];
buf[i][1] = type[i];
buf[i][2] = x[i][0];
buf[i][3] = x[i][1];
buf[i][4] = x[i][2];
m = 5;
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_data_hybrid(i,&buf[i][m]);
buf[i][m] = (image[i] & IMGMASK) - IMGMAX;
buf[i][m+1] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
buf[i][m+2] = (image[i] >> IMG2BITS) - IMGMAX;
}
}
/* ----------------------------------------------------------------------
write atom info to data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecHybrid::write_data(FILE *fp, int n, double **buf)
{
int k,m;
for (int i = 0; i < n; i++) {
fprintf(fp,"%d %d %g %g %g",
(int) buf[i][0],(int) buf[i][1],
buf[i][2],buf[i][3],buf[i][4]);
m = 5;
for (k = 0; k < nstyles; k++)
m += styles[k]->write_data_hybrid(fp,&buf[i][m]);
fprintf(fp," %d %d %d\n",
(int) buf[i][m],(int) buf[i][m+1],(int) buf[i][m+2]);
}
}
/* ----------------------------------------------------------------------
pack velocity info for data file
------------------------------------------------------------------------- */
void AtomVecHybrid::pack_vel(double **buf)
{
int k,m;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = tag[i];
buf[i][1] = v[i][0];
buf[i][2] = v[i][1];
buf[i][3] = v[i][2];
m = 4;
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_vel_hybrid(i,&buf[i][m]);
}
}
/* ----------------------------------------------------------------------
write velocity info to data file
------------------------------------------------------------------------- */
void AtomVecHybrid::write_vel(FILE *fp, int n, double **buf)
{
int k,m;
for (int i = 0; i < n; i++) {
fprintf(fp,"%d %g %g %g",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3]);
m = 4;
for (k = 0; k < nstyles; k++)
m += styles[k]->write_vel_hybrid(fp,&buf[i][m]);
fprintf(fp,"\n");
}
}
/* ----------------------------------------------------------------------
allstyles = list of all atom styles in this LAMMPS executable
------------------------------------------------------------------------- */