Q1) REFMAC SHELXL (prob CNS) will all do this.
If you provide a PDB file with anisotropic TFs they are used.
(But remember the numbers in the PDB file are not the classic Uij often
quoted for small molecule structures - they have been orthogonalised..)
Q2) There is a CCP4 symmetry library routine that determines this. You
could track it down in the $CLIBS/symlib stuff
The call is:
CALL CCP4SPG_F_EPSLON(1,IN,EPSI,ISYSAB)
And there must be a similar call in Clipper.
Eleanor
Peter Adrian Meyer wrote:
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Hi everyone,
I've got a few unrelated (to each other, they're all related to
crystallography) questions I could use some help with.
1. Does anyone know of a program that will calculate structure factors
using U (anisotropic B factors) from a model? This doesn't look to be do
difficult modification for me to make if I can't find one, but then I'd
have a hard time figuring out how to validate that it was working
properly.
2. Does anyone have a formula or defination for epsilon (statistical
weight/symmetry attribute of a lattice point)?
3. (slightly off-topic) With the increasing shift to using c++ and dynamic
memory allocation, how to people generally check for memory leaks? I'm
curious about this because I'm trying to get a new proceedure working
using clipper, and valgrind complains about some of the clipper file i/o
routines; so my settings for valgrind are probably off (--tool=memcheck
--leak-check=yes --show-reachable-yes).
Thanks,
Pete
(I will now brace my self for the flood of out-of-office replies from
everyone on vacation...)
Pete Meyer
Fu Lab
BMCB grad student
Cornell University
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