[ccp4bb] Clipper: Agarwal density gradients and AtomShapeFn::rho grad

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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From: hari jayaram harijay {- at -} GMAIL {- dot -} COM
Date: 2007-11-12

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Date: 2007-11-13

Subject: Clipper: Agarwal density gradients and AtomShapeFn::rho grad
From: Athanasios Dousis ndousis {- at -} RICE {- dot -} EDU
Date: 2007-11-12

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

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: SORTMTZ error status = 256
From: hari jayaram harijay {- at -} GMAIL {- dot -} COM
Date: 2007-11-12

Next message:
Subject: Re: SORTMTZ error status = 256
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2007-11-13