Hi Ed,
I wrote a short program name HYDENS that takes a PDB file and an H K L
amplitude phase file for a full hemisphere of data. You can make the
latter from an MTZ with sftools. The program is on my website at
http://129.128.24.248/highlights.html. There is a linux executable as
well as the source code that should compile with any standard fortran
compiler.
Bart
On 11-04-01 09:16 AM, Ed Pozharski wrote:
I need to calculate the electron density values for a list of spatial
locations (e.g. atom positions in a model) using an mtz-file that
already contains map coefficients. To write my own code may be easier
than I think (if one can manipulate mtz columns, isn't the only problem
left how to incorporate symmetry-related reflections?), but I would need
an alternative at least for troubleshooting purposes. So,
Does anyone know of a software tool that can calculate point electron
density for every atom in a structure?
If I would have to bring a dependency into this, the best choice for me
would be clipper libs.
Thanks in advance,
Ed.
--
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Bart Hazes (Associate Professor)
Dept. of Medical Microbiology& Immunology
University of Alberta
1-15 Medical Sciences Building
Edmonton, Alberta
Canada, T6G 2H7
phone: 1-780-492-0042
fax: 1-780-492-7521
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