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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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116
src/ASPHERE/atom_vec_ellipsoid.cpp
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@ -262,13 +262,19 @@ int AtomVecEllipsoid::pack_comm_vel(int n, int *list, double *buf,
/* ---------------------------------------------------------------------- */
int AtomVecEllipsoid::pack_comm_one(int i, double *buf)
int AtomVecEllipsoid::pack_comm_hybrid(int n, int *list, double *buf)
{
buf[0] = quat[i][0];
buf[1] = quat[i][1];
buf[2] = quat[i][2];
buf[3] = quat[i][3];
return 4;
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = quat[i][0];
buf[m++] = quat[i][1];
buf[m++] = quat[i][2];
buf[m++] = quat[i][3];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -317,13 +323,19 @@ void AtomVecEllipsoid::unpack_comm_vel(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecEllipsoid::unpack_comm_one(int i, double *buf)
int AtomVecEllipsoid::unpack_comm_hybrid(int n, int first, double *buf)
{
quat[i][0] = buf[0];
quat[i][1] = buf[1];
quat[i][2] = buf[2];
quat[i][3] = buf[3];
return 4;
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
quat[i][0] = buf[m++];
quat[i][1] = buf[m++];
quat[i][2] = buf[m++];
quat[i][3] = buf[m++];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -347,12 +359,18 @@ int AtomVecEllipsoid::pack_reverse(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecEllipsoid::pack_reverse_one(int i, double *buf)
int AtomVecEllipsoid::pack_reverse_hybrid(int n, int first, double *buf)
{
buf[0] = torque[i][0];
buf[1] = torque[i][1];
buf[2] = torque[i][2];
return 3;
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
buf[m++] = torque[i][0];
buf[m++] = torque[i][1];
buf[m++] = torque[i][2];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -375,12 +393,18 @@ void AtomVecEllipsoid::unpack_reverse(int n, int *list, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecEllipsoid::unpack_reverse_one(int i, double *buf)
int AtomVecEllipsoid::unpack_reverse_hybrid(int n, int *list, double *buf)
{
torque[i][0] += buf[0];
torque[i][1] += buf[1];
torque[i][2] += buf[2];
return 3;
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
torque[j][0] += buf[m++];
torque[j][1] += buf[m++];
torque[j][2] += buf[m++];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -543,16 +567,22 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
/* ---------------------------------------------------------------------- */
int AtomVecEllipsoid::pack_border_one(int i, double *buf)
int AtomVecEllipsoid::pack_border_hybrid(int n, int *list, double *buf)
{
buf[0] = shape[i][0];
buf[1] = shape[i][1];
buf[2] = shape[i][2];
buf[3] = quat[i][0];
buf[4] = quat[i][1];
buf[5] = quat[i][2];
buf[6] = quat[i][3];
return 7;
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = shape[j][0];
buf[m++] = shape[j][1];
buf[m++] = shape[j][2];
buf[m++] = quat[j][0];
buf[m++] = quat[j][1];
buf[m++] = quat[j][2];
buf[m++] = quat[j][3];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -615,16 +645,22 @@ void AtomVecEllipsoid::unpack_border_vel(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecEllipsoid::unpack_border_one(int i, double *buf)
int AtomVecEllipsoid::unpack_border_hybrid(int n, int first, double *buf)
{
shape[i][0] = buf[0];
shape[i][1] = buf[1];
shape[i][2] = buf[2];
quat[i][0] = buf[3];
quat[i][1] = buf[4];
quat[i][2] = buf[5];
quat[i][3] = buf[6];
return 7;
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
shape[i][0] = buf[m++];
shape[i][1] = buf[m++];
shape[i][2] = buf[m++];
quat[i][0] = buf[m++];
quat[i][1] = buf[m++];
quat[i][2] = buf[m++];
quat[i][3] = buf[m++];
}
return m;
}
/* ----------------------------------------------------------------------