[ccp4bb] Clipper: Agarwal density gradients and AtomShapeFn::rho_grad

[Athanasios Dousis]

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 anisotropic parameters?  If no, do you 
have any advice on how to implement the density gradients?  I understand 
how to do this in principle, but I'm somewhat confused by the aw[.] and 
bw[.] coefficients in the code.  Are these related to the Jacobian 
determinant of the reciprocal-real space transformation?

Also, please let me know if there is a more appropriate forum to ask 
this question.

Thank you,
Nasos Dousis