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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11843 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-04-29 23:25:54 +00:00
parent 99f44f64cc
commit a9ccfa94bf
1 changed files with 31 additions and 2 deletions
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33
src/RIGID/fix_rigid_small.cpp
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@ -313,6 +313,15 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
onemol->compute_inertia();
}
// set pstat_flag
pstat_flag = 0;
for (int i = 0; i < 3; i++)
if (p_flag[i]) pstat_flag = 1;
if (pcouple == XYZ || (domain->dimension == 2 && pcouple == XY)) pstyle = ISO;
else pstyle = ANISO;
// create rigid bodies based on molecule ID
// sets bodytag for owned atoms
// body attributes are computed later by setup_bodies()
@ -2742,7 +2751,7 @@ int FixRigidSmall::pack_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
int i,j;
double *xcm,*vcm,*quat,*omega,*ex_space,*ey_space,*ez_space;
double *xcm,*vcm,*quat,*omega,*ex_space,*ey_space,*ez_space,*conjqm;
int m = 0;
@ -2779,6 +2788,11 @@ int FixRigidSmall::pack_comm(int n, int *list, double *buf,
buf[m++] = ez_space[0];
buf[m++] = ez_space[1];
buf[m++] = ez_space[2];
conjqm = body[bodyown[j]].conjqm;
buf[m++] = conjqm[0];
buf[m++] = conjqm[1];
buf[m++] = conjqm[2];
buf[m++] = conjqm[3];
}
} else if (commflag == FINAL) {
@ -2793,6 +2807,11 @@ int FixRigidSmall::pack_comm(int n, int *list, double *buf,
buf[m++] = omega[0];
buf[m++] = omega[1];
buf[m++] = omega[2];
conjqm = body[bodyown[j]].conjqm;
buf[m++] = conjqm[0];
buf[m++] = conjqm[1];
buf[m++] = conjqm[2];
buf[m++] = conjqm[3];
}
} else if (commflag == FULL_BODY) {
@ -2819,7 +2838,7 @@ int FixRigidSmall::pack_comm(int n, int *list, double *buf,
void FixRigidSmall::unpack_comm(int n, int first, double *buf)
{
int i,j,last;
double *xcm,*vcm,*quat,*omega,*ex_space,*ey_space,*ez_space;
double *xcm,*vcm,*quat,*omega,*ex_space,*ey_space,*ez_space,*conjqm;
int m = 0;
last = first + n;
@ -2856,6 +2875,11 @@ void FixRigidSmall::unpack_comm(int n, int first, double *buf)
ez_space[0] = buf[m++];
ez_space[1] = buf[m++];
ez_space[2] = buf[m++];
conjqm = body[bodyown[i]].conjqm;
conjqm[0] = buf[m++];
conjqm[1] = buf[m++];
conjqm[2] = buf[m++];
conjqm[3] = buf[m++];
}
} else if (commflag == FINAL) {
@ -2869,6 +2893,11 @@ void FixRigidSmall::unpack_comm(int n, int first, double *buf)
omega[0] = buf[m++];
omega[1] = buf[m++];
omega[2] = buf[m++];
conjqm = body[bodyown[i]].conjqm;
conjqm[0] = buf[m++];
conjqm[1] = buf[m++];
conjqm[2] = buf[m++];
conjqm[3] = buf[m++];
}
} else if (commflag == FULL_BODY) {