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Add option to restrict coordination number by group #1464

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merged 4 commits into from May 21, 2019
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Always

Just for now

there really isn't a problem with calling this compute multiple times

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akohlmey committed May 17, 2019
commit c7eb9a86262b1553a10cddef98982580f9b31b82
@@ -158,12 +158,6 @@ void ComputeCoordAtom::init()
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 1;

int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"coord/atom") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute coord/atom");
}

/* ---------------------------------------------------------------------- */
@@ -97,8 +97,4 @@ E: Compute coord/atom cutoff is longer than pairwise cutoff
Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list.
W: More than one compute coord/atom
It is not efficient to use compute coord/atom more than once.
*/
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