## simulate a particle
Cu <- createAtom("Cu")
part <- simPart(atoms=list(Cu), atomsShell=list(Cu), r=20,
rcore=14, latticep=4.08, latticepShell=3.89)
## calculate total scattering function
gQ <- calcTotalScatt(part, type="neutron", minQ=0.771, maxQ=18,
dQ=0.01, scatterLength=c(4.87, 7.97), sigma=c(.01, .01))
plot(gQ$Q, gQ$gQ, type="l")
## simulate instrumental resolution effect
Q <- gQ$Q
gQ <- gaussConvol(SQ=gQ$gQ, Q=gQ$Q, Qdamp=0.061, err=1e-5)
lines(Q, gQ, col=2)
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