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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.
cscfcalc (ccp4 6.0) will do this, or refmac.
or you can write one in a few lines using clipper - look at csfcalc.cpp
for guidance.
2. Does anyone have a formula or defination for epsilon (statistical
weight/symmetry attribute of a lattice point)?
See Xmap::multiplicity(Coord_grid)
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).
If you are not using malloc or free, new or delete, and are using STL,
then you probably don't have any memory leaks. Note however that even
simple STL programs give false positives in valgrind.
