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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15387 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-28 13:51:40 +00:00
parent f2f9fe0a65
commit c95ec24d1a
6 changed files with 25 additions and 9 deletions
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3
src/compute_centro_atom.cpp
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@ -273,7 +273,7 @@ void ComputeCentroAtom::compute_peratom()
double rsq = delx*delx + dely*dely + delz*delz;
pairs[n++] = rsq;
if (rsq < rsq2)
if (rsq < rsq2) {
if (rsq < rsq1) {
rsq2 = rsq1;
MathExtra::copy3(r1, r2);
@ -283,6 +283,7 @@ void ComputeCentroAtom::compute_peratom()
rsq2 = rsq;
MathExtra::sub3(x[jj],x[kk],r2);
}
}
}
}