I noticed there are member functions of the Region classes that seem
to return the number of surfaces of the given region that a particular
position contacts, either on the interior or the exterior. My
interpretation is that these could be used to tell you whether an atom is
within a "skin depth" of being inside/outside that region.
If I use these functions in a custom subroutine (not part of LAMMPS
proper), are there likely to be any side-effects? For example, the
following line causes me to suspect that I might be adding atoms to a
list or something:
add_contact(0,x,xp,yp,zp); // line 222 in my copy of region_block.cpp
If that list is then used in some way that isn't obvious, then I guess I
won't use it. If there's a better way, let me know; the basic question I
want to answer is, "Is atom [id] inside or within xxx distance units of
Thanks as always.
Karl D. Hammond
University of Tennessee, Knoxville
"You can never know everything, and part of what you know is always
wrong. A portion of wisdom lies in knowing that. A portion of courage
lies in going on anyway."
"Nothing ever goes as you expect. Expect nothing, and you will not be