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@7531 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-01-10 21:27:15 +00:00
parent cc8860522a
commit ef06e2b12d
2 changed files with 17 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

15
src/MOLECULE/atom_vec_angle.cpp
View File

@ -398,6 +398,20 @@ int AtomVecAngle::pack_border_vel(int n, int *list, double *buf,
dz = pbc[2]; dz = pbc[2];
} }
if (!deform_vremap) { if (!deform_vremap) {
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++] = molecule[j];
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
}
} else {
dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; 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]; dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
dvz = pbc[2]*h_rate[2]; dvz = pbc[2]*h_rate[2];
@ -420,7 +434,6 @@ int AtomVecAngle::pack_border_vel(int n, int *list, double *buf,
buf[m++] = v[j][2]; buf[m++] = v[j][2];
} }
} }
} else {
} }
} }
return m; return m;

6
src/MOLECULE/atom_vec_molecular.cpp
View File

@ -281,9 +281,6 @@ int AtomVecMolecular::pack_comm_vel(int n, int *list, double *buf,
dz = pbc[2]*domain->zprd; dz = pbc[2]*domain->zprd;
} }
if (!deform_vremap) { if (!deform_vremap) {
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++) { for (i = 0; i < n; i++) {
j = list[i]; j = list[i];
buf[m++] = x[j][0] + dx; buf[m++] = x[j][0] + dx;
@ -294,6 +291,9 @@ int AtomVecMolecular::pack_comm_vel(int n, int *list, double *buf,
buf[m++] = v[j][2]; buf[m++] = v[j][2];
} }
} else { } 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++) { for (i = 0; i < n; i++) {
j = list[i]; j = list[i];
buf[m++] = x[j][0] + dx; buf[m++] = x[j][0] + dx;