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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14142 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-10-21 19:42:12 +00:00
parent bc33be3ede
commit 7163eaf600
1 changed files with 6 additions and 16 deletions
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22
src/CORESHELL/compute_temp_cs.cpp
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@ -266,15 +266,8 @@ double ComputeTempCS::compute_scalar()
void ComputeTempCS::compute_vector()
{
double vthermal[3];
invoked_vector = update->ntimestep;
vcm_pairs();
// calculate thermal vector in respect to atom velocities as center-of-mass
// velocities of its according C/S pairs
double **v = atom->v;
int *mask = atom->mask;
int *type = atom->type;
@ -288,17 +281,14 @@ void ComputeTempCS::compute_vector()
for (int i = 0; i < nlocal; i++){
if (mask[i] & groupbit) {
vthermal[0] = v[i][0] - vint[i][0];
vthermal[1] = v[i][1] - vint[i][1];
vthermal[2] = v[i][2] - vint[i][2];
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
t[0] += massone * vthermal[0]*vthermal[0];
t[1] += massone * vthermal[1]*vthermal[1];
t[2] += massone * vthermal[2]*vthermal[2];
t[3] += massone * vthermal[0]*vthermal[1];
t[4] += massone * vthermal[0]*vthermal[2];
t[5] += massone * vthermal[1]*vthermal[2];
t[0] += massone * v[i][0]*v[i][0];
t[1] += massone * v[i][1]*v[i][1];
t[2] += massone * v[i][2]*v[i][2];
t[3] += massone * v[i][0]*v[i][1];
t[4] += massone * v[i][0]*v[i][2];
t[5] += massone * v[i][1]*v[i][2];
}
}