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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9284 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-17 17:42:16 +00:00
parent 806b7d4ad3
commit bd896f53f2
1 changed files with 44 additions and 17 deletions
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61
src/SRD/fix_srd.cpp
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@ -102,6 +102,7 @@ FixSRD::FixSRD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
shiftuser = SHIFT_NO;
shiftseed = 0;
tstat = 0;
rescale_rotate = rescale_collide = 1;
int iarg = 8;
while (iarg < narg) {
@ -168,6 +169,21 @@ FixSRD::FixSRD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
else if (strcmp(arg[iarg+1],"yes") == 0) tstat = 1;
else error->all(FLERR,"Illegal fix srd command");
iarg += 2;
} else if (strcmp(arg[iarg],"rescale") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix srd command");
if (strcmp(arg[iarg+1],"no") == 0)
rescale_rotate = rescale_collide = 0;
else if (strcmp(arg[iarg+1],"yes") == 0)
rescale_rotate = rescale_collide = 1;
else if (strcmp(arg[iarg+1],"rotate") == 0) {
rescale_rotate = 1;
rescale_collide = 0;
} else if (strcmp(arg[iarg+1],"collide") == 0) {
rescale_rotate = 0;
rescale_collide = 1;
}
else error->all(FLERR,"Illegal fix srd command");
iarg += 2;
} else error->all(FLERR,"Illegal fix srd command");
}
@ -393,6 +409,7 @@ void FixSRD::init()
// zero per-run stats
nrescale = 0;
bouncemaxnum = 0;
bouncemax = 0;
reneighcount = 0;
@ -673,7 +690,7 @@ void FixSRD::post_force(int vflag)
// zero per-timestep stats
stats_flag = 0;
ncheck = ncollide = nbounce = ninside = nrescale = 0;
ncheck = ncollide = nbounce = ninside = 0;
// zero ghost forces & torques on BIG particles
@ -946,6 +963,10 @@ void FixSRD::reset_velocities()
v[j][2] = u[2] + vave[2];
}
// NOTE: vsq needs to be summed across shared bins in parallel
// like vave above via the vbin_comm() call
// else the computed scale factor below is incomplete for a shared bin
if (tstat && n > 1) {
if (deformflag) {
xlamda = vbin[i].xctr;
@ -988,14 +1009,16 @@ void FixSRD::reset_velocities()
// rescale any too-large velocities
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),v[i]);
if (rescale_rotate) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),v[i]);
}
}
}
}
}
/* ----------------------------------------------------------------------
@ -1216,11 +1239,13 @@ void FixSRD::collisions_single()
// check on rescaling of vsnew
double vsq = vsnew[0]*vsnew[0] + vsnew[1]*vsnew[1] +
vsnew[2]*vsnew[2];
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),vsnew);
if (rescale_collide) {
double vsq = vsnew[0]*vsnew[0] + vsnew[1]*vsnew[1] +
vsnew[2]*vsnew[2];
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),vsnew);
}
}
// update BIG particle and WALL and SRD
@ -1395,10 +1420,12 @@ void FixSRD::collisions_multi()
// check on rescaling of vsnew
double vsq = vsnew[0]*vsnew[0] + vsnew[1]*vsnew[1] + vsnew[2]*vsnew[2];
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),vsnew);
if (rescale_collide) {
double vsq = vsnew[0]*vsnew[0] + vsnew[1]*vsnew[1] + vsnew[2]*vsnew[2];
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),vsnew);
}
}
// update BIG particle and WALL and SRD