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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6901 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-08-31 22:59:20 +00:00
parent be4f74041f
commit a434d6fd00
1 changed files with 34 additions and 19 deletions
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53
src/SRD/fix_srd.cpp
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@ -19,6 +19,7 @@
#include "string.h"
#include "stdlib.h"
#include "fix_srd.h"
#include "math_extra.h"
#include "atom.h"
#include "atom_vec_ellipsoid.h"
#include "group.h"
@ -356,7 +357,10 @@ void FixSRD::init()
for (int 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++;
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),v[i]);
}
}
int all;
@ -944,7 +948,10 @@ void FixSRD::reset_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++;
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),v[i]);
}
}
}
@ -1174,7 +1181,10 @@ void FixSRD::collisions_single()
double vsq = vsnew[0]*vsnew[0] + vsnew[1]*vsnew[1] +
vsnew[2]*vsnew[2];
if (vsq > vmaxsq) nrescale++;
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),vsnew);
}
// update BIG particle and WALL and SRD
// BIG particle is not torqued if sphere and SLIP collision
@ -1340,7 +1350,10 @@ 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++;
if (vsq > vmaxsq) {
nrescale++;
MathExtra::scale3(vmax/sqrt(vsq),vsnew);
}
// update BIG particle and WALL and SRD
// BIG particle is not torqued if sphere and SLIP collision
@ -2145,10 +2158,8 @@ void FixSRD::parameterize()
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (rmass) {
if (mass_srd == 0.0) {
mass_srd = rmass[i];
printf("MASS SRD %g\n",rmass[i]);
} else if (rmass[i] != mass_srd) flag = 1;
if (mass_srd == 0.0) mass_srd = rmass[i];
else if (rmass[i] != mass_srd) flag = 1;
} else {
if (mass_srd == 0.0) mass_srd = mass[type[i]];
else if (mass[type[i]] != mass_srd) flag = 1;
@ -2387,8 +2398,6 @@ void FixSRD::parameterize()
error->warning("Fix srd viscosity < 0.0 due to low SRD density");
if (bigexist && dt_big*vmax > minbigdiam && me == 0)
error->warning("Fix srd particles may move > big particle diameter");
if (wallexist && collidestyle == NOSLIP && shiftflag == 1)
error->warning("Fix srd no-slip wall collisions with bin shifting");
}
/* ----------------------------------------------------------------------
@ -2812,9 +2821,11 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
first->nsend = second->nrecv = 0;
if ((myloc[0]+1)*nbin1x % procgrid[0] == 0)
second->nsend = first->nrecv = 0;
} else if (dynamic == 0 && domain->xperiodic == 0) {
if (myloc[0] == 0) first->nsend = second->nrecv = 0;
if (myloc[0] == procgrid[0]-1) second->nsend = first->nrecv = 0;
} else {
if (domain->xperiodic == 0) {
if (myloc[0] == 0) first->nsend = second->nrecv = 0;
if (myloc[0] == procgrid[0]-1) second->nsend = first->nrecv = 0;
}
}
if (reallocflag) {
@ -2854,9 +2865,11 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
first->nsend = second->nrecv = 0;
if ((myloc[1]+1)*nbin1y % procgrid[1] == 0)
second->nsend = first->nrecv = 0;
} else if (dynamic == 0 && domain->yperiodic == 0) {
if (myloc[1] == 0) first->nsend = second->nrecv = 0;
if (myloc[1] == procgrid[1]-1) second->nsend = first->nrecv = 0;
} else {
if (domain->yperiodic == 0) {
if (myloc[1] == 0) first->nsend = second->nrecv = 0;
if (myloc[1] == procgrid[1]-1) second->nsend = first->nrecv = 0;
}
}
if (reallocflag) {
@ -2897,9 +2910,11 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
first->nsend = second->nrecv = 0;
if ((myloc[2]+1)*nbin1z % procgrid[2] == 0)
second->nsend = first->nrecv = 0;
} else if (dynamic == 0 && domain->zperiodic == 0) {
if (myloc[2] == 0) first->nsend = second->nrecv = 0;
if (myloc[2] == procgrid[2]-1) second->nsend = first->nrecv = 0;
} else {
if (domain->zperiodic == 0) {
if (myloc[2] == 0) first->nsend = second->nrecv = 0;
if (myloc[2] == procgrid[2]-1) second->nsend = first->nrecv = 0;
}
}
if (reallocflag) {