OK, that's a good question. Unfortunately the answer is hard, otherwise
I would have done it already.
The a[] and b[] coeffs are the Gaussian coefficients used for
calculating an atomic shape function in reciprocal space, i.e. for use
in a structure factor calculation.
The aw[] and bw[]
Hello all,
I have the latest Clipper libraries (v2.0), and I'd like to calculate
the Agarwal density gradients for anisotropic atomic displacement
parameters. Unfortunately, the method
clipper::AtomShapeFn::rho_grad(...) only works for the isotropic ADP's.
Is there code available for the
