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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2920 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-06-30 17:14:22 +00:00
parent 870e75401c
commit 9248f42ba1
2 changed files with 11 additions and 10 deletions
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19
src/fix_heat.cpp
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@ -37,7 +37,6 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
scalar_flag = 1;
scalar_vector_freq = 1;
extscalar = 0;
r = 1.0;
nevery = atoi(arg[3]);
if (nevery <= 0) error->all("Illegal fix heat command");
@ -48,6 +47,8 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// cannot have 0 atoms in group
if (group->count(igroup) == 0.0) error->all("Fix heat group has no atoms");
scale = 1.0;
}
/* ---------------------------------------------------------------------- */
@ -81,17 +82,17 @@ void FixHeat::end_of_step()
double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2];
double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal);
if (escale < 0.0) error->all("Fix heat kinetic energy went negative");
r = sqrt(escale);
scale = sqrt(escale);
vsub[0] = (r-1.0) * vcm[0];
vsub[1] = (r-1.0) * vcm[1];
vsub[2] = (r-1.0) * vcm[2];
vsub[0] = (scale-1.0) * vcm[0];
vsub[1] = (scale-1.0) * vcm[1];
vsub[2] = (scale-1.0) * vcm[2];
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
v[i][0] = r*v[i][0] - vsub[0];
v[i][1] = r*v[i][1] - vsub[1];
v[i][2] = r*v[i][2] - vsub[2];
v[i][0] = scale*v[i][0] - vsub[0];
v[i][1] = scale*v[i][1] - vsub[1];
v[i][2] = scale*v[i][2] - vsub[2];
}
}
@ -99,5 +100,5 @@ void FixHeat::end_of_step()
double FixHeat::compute_scalar()
{
return r;
return scale;
}