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Thanks to everybody who responded. > 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. Shelx, refmac, cscfcalc apparently all will do this; as well as the cctbx and clipper libraries. > 2. Does anyone have a formula or defination for epsilon (statistical weight/symmetry attribute of a lattice point)? For references: Stewart, J.W. & Karle, J. (1976). /Acta Cryst. /*A32*, 1005-1007. (Thanks to Peter Zwart) http://www.iucr.org/iucr-top/comm/cteach/pamphlets/9/ (Very good teaching pamphlet recommended by Jon Wright) For examples: ccp4 - lib/src/csymlib_f.c CCP4SGP_F_EPSLON cctbx - cctbx/sgtbx/miller.cpp clipper - core/xmap.cpp Short version - number of times the equivalent index is an identical index. > 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). Valgrind can report false positives with c functions (and programs using standard template library), and the i/o functions I've check so far have been calling c functions from w\in clipper. Also, memory leaks would only be likely to occur if I was messing around with memory allocation directly (malloc,free or new,new[],delete,delete[]) with isn't currently the case. Thanks again, Pete Pete Meyer Fu Lab BMCB grad student Cornell University
