Bob,
I can convert fractional coords to cartesian with a simple
a = {1/1 0 0}
is there (or could there be) a simple way to do the same in reverse?
I wish to obtain the fractional coordinates of my molecule (which I
currently do like so {molecule=1}.xyz). Can I get the same
information but in fractional coordinates?
I am trying to do something similar to Alan Hewat, i.e. only show
atoms defined by fractional unit cell extents, e.g -1.2 < h < 1.8,
-0.8 < k < 0.8, -0.2 < l < 1.4. I can achieve something akin to this
with a series of select within statements, but I really want to
include/exclude whole molecules based on the location of their centre.
Thanks
Aidan
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