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This commit is contained in:
Axel Kohlmeyer
2018-03-16 12:28:13 -04:00
parent fc3de22c17
commit ee862d8bf5
243 changed files with 13704 additions and 13704 deletions
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32
src/compute_hexorder_atom.cpp
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@ -66,11 +66,11 @@ ComputeHexOrderAtom::ComputeHexOrderAtom(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"nnn") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute hexorder/atom command");
if (strcmp(arg[iarg+1],"NULL") == 0)
nnn = 0;
nnn = 0;
else {
nnn = force->numeric(FLERR,arg[iarg+1]);
if (nnn < 0)
error->all(FLERR,"Illegal compute hexorder/atom command");
nnn = force->numeric(FLERR,arg[iarg+1]);
if (nnn < 0)
error->all(FLERR,"Illegal compute hexorder/atom command");
}
iarg += 2;
} else if (strcmp(arg[iarg],"cutoff") == 0) {
@ -212,30 +212,30 @@ void ComputeHexOrderAtom::compute_peratom()
// if not nnn neighbors, order parameter = 0;
if (ncount < nnn) {
qn[0] = qn[1] = 0.0;
qn[0] = qn[1] = 0.0;
continue;
}
// if nnn > 0, use only nearest nnn neighbors
if (nnn > 0) {
select2(nnn,ncount,distsq,nearest);
ncount = nnn;
select2(nnn,ncount,distsq,nearest);
ncount = nnn;
}
double usum = 0.0;
double vsum = 0.0;
for (jj = 0; jj < ncount; jj++) {
j = nearest[jj];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
double u, v;
calc_qn_complex(delx, dely, u, v);
usum += u;
vsum += v;
j = nearest[jj];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
double u, v;
calc_qn_complex(delx, dely, u, v);
usum += u;
vsum += v;
}
qn[0] = usum/nnn;
qn[1] = vsum/nnn;