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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14909 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-04-30 18:03:40 +00:00
parent a49a2ae11d
commit 10ad7e3475
6 changed files with 3 additions and 2285 deletions
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src/molecule.cpp
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@ -303,7 +303,7 @@ void Molecule::compute_inertia()
for (int i = 0; i < 6; i++) itensor[i] = 0.0;
for (int i = 0; i < natoms; i++) {
if (rmassflag) onemass = rmass[i];
else onemass = atom->type[type[i]];
else onemass = atom->mass[type[i]];
dx = dxcom[i][0];
dy = dxcom[i][1];
dz = dxcom[i][2];
@ -318,7 +318,7 @@ void Molecule::compute_inertia()
if (radiusflag) {
for (int i = 0; i < natoms; i++) {
if (rmassflag) onemass = rmass[i];
else onemass = atom->type[type[i]];
else onemass = atom->mass[type[i]];
itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
itensor[2] += SINERTIA*onemass * radius[i]*radius[i];