ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
sjplimp
2013-04-03 16:52:29 +00:00
parent e4580f5896
commit da77d5e62a
37 changed files with 1394 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

113
src/atom_vec_line.cpp
View File

@ -1105,6 +1105,119 @@ int AtomVecLine::data_vel_hybrid(int m, char **values)
return 3;
}
/* ----------------------------------------------------------------------
pack atom info for data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecLine::pack_data(double **buf)
{
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = tag[i];
buf[i][1] = molecule[i];
buf[i][2] = type[i];
if (line[i] < 0) buf[i][3] = 0;
else buf[i][3] = 1;
if (line[i] < 0) buf[i][4] = rmass[i];
else buf[i][4] = rmass[i]/bonus[line[i]].length;
buf[i][5] = x[i][0];
buf[i][6] = x[i][1];
buf[i][7] = x[i][2];
buf[i][8] = (image[i] & IMGMASK) - IMGMAX;
buf[i][9] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
buf[i][10] = (image[i] >> IMG2BITS) - IMGMAX;
}
}
/* ----------------------------------------------------------------------
pack hybrid atom info for data file
------------------------------------------------------------------------- */
int AtomVecLine::pack_data_hybrid(int i, double *buf)
{
buf[0] = molecule[i];
if (line[i] < 0) buf[1] = 0;
else buf[1] = 1;
if (line[i] < 0) buf[2] = rmass[i];
else buf[2] = rmass[i]/bonus[line[i]].length;
return 3;
}
/* ----------------------------------------------------------------------
write atom info to data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecLine::write_data(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %d %d %g %g %g %g %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],(int) buf[i][2],(int) buf[i][3],
buf[i][4],buf[i][5],buf[i][6],buf[i][7],
(int) buf[i][8],(int) buf[i][9],(int) buf[i][10]);
}
/* ----------------------------------------------------------------------
write hybrid atom info to data file
------------------------------------------------------------------------- */
int AtomVecLine::write_data_hybrid(FILE *fp, double *buf)
{
fprintf(fp," %d %d %g",(int) buf[0],(int) buf[1],buf[2]);
return 3;
}
/* ----------------------------------------------------------------------
pack velocity info for data file
------------------------------------------------------------------------- */
void AtomVecLine::pack_vel(double **buf)
{
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];
buf[i][4] = omega[i][0];
buf[i][5] = omega[i][1];
buf[i][6] = omega[i][2];
}
}
/* ----------------------------------------------------------------------
pack hybrid velocity info for data file
------------------------------------------------------------------------- */
int AtomVecLine::pack_vel_hybrid(int i, double *buf)
{
buf[0] = omega[i][0];
buf[1] = omega[i][1];
buf[2] = omega[i][2];
return 3;
}
/* ----------------------------------------------------------------------
write velocity info to data file
------------------------------------------------------------------------- */
void AtomVecLine::write_vel(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6]);
}
/* ----------------------------------------------------------------------
write hybrid velocity info to data file
------------------------------------------------------------------------- */
int AtomVecLine::write_vel_hybrid(FILE *fp, double *buf)
{
fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]);
return 3;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */