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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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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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38
src/compute_temp_deform.cpp
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@ -222,18 +222,20 @@ void ComputeTempDeform::remove_bias(int i, double *v)
{
if (tbias) tbias->remove_bias(i,v);
double lamda[3];
double *h_rate = domain->h_rate;
double *h_ratelo = domain->h_ratelo;
domain->x2lamda(atom->x[i],lamda);
vbias[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
h_rate[4]*lamda[2] + h_ratelo[0];
vbias[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
vbias[2] = h_rate[2]*lamda[2] + h_ratelo[2];
v[0] -= vbias[0];
v[1] -= vbias[1];
v[2] -= vbias[2];
if (atom->mask[i] & groupbit) {
double lamda[3];
double *h_rate = domain->h_rate;
double *h_ratelo = domain->h_ratelo;
domain->x2lamda(atom->x[i],lamda);
vbias[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
h_rate[4]*lamda[2] + h_ratelo[0];
vbias[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
vbias[2] = h_rate[2]*lamda[2] + h_ratelo[2];
v[0] -= vbias[0];
v[1] -= vbias[1];
v[2] -= vbias[2];
}
}
/* ----------------------------------------------------------------------
@ -277,12 +279,14 @@ void ComputeTempDeform::remove_bias_all()
assume remove_bias() was previously called
------------------------------------------------------------------------- */
void ComputeTempDeform::restore_bias(double *v)
void ComputeTempDeform::restore_bias(int i, double *v)
{
v[0] += vbias[0];
v[1] += vbias[1];
v[2] += vbias[2];
if (tbias) tbias->restore_bias(v);
if (atom->mask[i] & groupbit) {
v[0] += vbias[0];
v[1] += vbias[1];
v[2] += vbias[2];
}
if (tbias) tbias->restore_bias(i,v);
}
/* ----------------------------------------------------------------------