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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1653 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-03-20 15:32:33 +00:00
parent 08e197abc7
commit 4b237db3de
26 changed files with 122 additions and 100 deletions
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19
src/compute_temp_ramp.cpp
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@ -260,11 +260,14 @@ void ComputeTempRamp::remove_bias(int i, double *v)
{
if (tbias) tbias->remove_bias(i,v);
double fraction = (atom->x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo);
fraction = MAX(fraction,0.0);
fraction = MIN(fraction,1.0);
vbias[v_dim] = v_lo + fraction*(v_hi - v_lo);
v[v_dim] -= vbias[v_dim];
if (atom->mask[i] & groupbit) {
double fraction =
(atom->x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo);
fraction = MAX(fraction,0.0);
fraction = MIN(fraction,1.0);
vbias[v_dim] = v_lo + fraction*(v_hi - v_lo);
v[v_dim] -= vbias[v_dim];
}
}
/* ----------------------------------------------------------------------
@ -302,10 +305,10 @@ void ComputeTempRamp::remove_bias_all()
assume remove_bias() was previously called
------------------------------------------------------------------------- */
void ComputeTempRamp::restore_bias(double *v)
void ComputeTempRamp::restore_bias(int i, double *v)
{
v[v_dim] += vbias[v_dim];
if (tbias) tbias->restore_bias(v);
if (atom->mask[i] & groupbit) v[v_dim] += vbias[v_dim];
if (tbias) tbias->restore_bias(i,v);
}
/* ----------------------------------------------------------------------