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Updated compute hexorder/atom, added compute orientorder/atom

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2015-11-16 23:14:35 +00:00
parent c28bd3c3ff
commit 27798d4f4e
1 changed files with 4 additions and 9 deletions
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13
src/compute_orientorder_atom.cpp
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@ -249,7 +249,7 @@ void ComputeOrientOrderAtom::compute_peratom()
// if not nnn neighbors, order parameter = 0;
if (ncount < nnn) {
if ((ncount == 0) || (ncount < nnn)) {
for (int iw = 0; iw < nqlist; iw++)
qn[iw] = 0.0;
continue;
@ -259,15 +259,10 @@ void ComputeOrientOrderAtom::compute_peratom()
if (nnn > 0) {
select3(nnn,ncount,distsq,nearest,rlist);
calc_boop(rlist, nnn, qn, qlist, nqlist);
} else { // nnn == 0
if (ncount > 0)
calc_boop(rlist, ncount, qn, qlist, nqlist);
else { // ncount == 0
for (int iw = 0; iw < nqlist; iw++)
qn[iw] = 0.0;
}
ncount = nnn;
}
calc_boop(rlist, ncount, qn, qlist, nqlist);
}
}
}