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Merge branch 'master' of https://github.com/lammps/lammps into orientorder-components-parity

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This commit is contained in:
Stan Moore
2020-06-19 14:32:00 -06:00
parent c7874fca86 7e2f29bb65
commit b218fc44da
2051 changed files with 994797 additions and 2066362 deletions
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10
src/compute_orientorder_atom.cpp
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@ -61,6 +61,7 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
wlflag = 0;
wlhatflag = 0;
qlcompflag = 0;
chunksize = 16384;
// specify which orders to request
@ -143,6 +144,13 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
error->all(FLERR,"Illegal compute orientorder/atom command");
cutsq = cutoff*cutoff;
iarg += 2;
} else if (strcmp(arg[iarg],"chunksize") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
chunksize = force->numeric(FLERR,arg[iarg+1]);
if (chunksize <= 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
iarg += 2;
} else error->all(FLERR,"Illegal compute orientorder/atom command");
}
@ -162,6 +170,8 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
ComputeOrientOrderAtom::~ComputeOrientOrderAtom()
{
if (copymode) return;
memory->destroy(qnarray);
memory->destroy(distsq);
memory->destroy(rlist);